iterations/neb0_image05_iter2_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 08:09:21
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.857 0.542 0.438- 51 1.63 6 2.36 27 2.37 18 2.39
6 0.103 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.350 0.656 0.519- 76 1.52 43 1.65 78 1.67 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39
17 0.101 0.542 0.821- 48 1.60 16 2.37 36 2.39 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.539 0.435- 43 1.63 6 2.36 27 2.36 38 2.37
27 0.606 0.540 0.311- 52 1.67 26 2.36 5 2.37 30 2.38
28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.351 0.537 0.952- 47 1.67 28 2.35 37 2.37 17 2.39
37 0.599 0.540 0.821- 56 1.64 36 2.37 40 2.38 16 2.39
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.598 0.661 0.741- 77 1.59 75 1.60 56 1.64 74 1.68
43 0.338 0.591 0.525- 26 1.63 11 1.65
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.67
48 0.109 0.600 0.762- 63 0.83 17 1.60
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.859 0.593 0.529- 66 0.98 5 1.63
52 0.616 0.590 0.209- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.594 0.596 0.743- 37 1.64 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.064 0.625 0.723- 48 0.83
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.528- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.450 0.740 0.644-
74 0.463 0.686 0.634- 42 1.68 11 1.70
75 0.799 0.677 0.722- 42 1.60
76 0.333 0.681 0.392- 11 1.52
77 0.551 0.681 0.876- 42 1.59
78 0.144 0.667 0.563- 11 1.67
79 0.430 0.792 0.665-
80 0.558 0.727 0.511-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848691760 0.307382850 0.062825110
0.849213060 0.385211550 0.444420260
0.098564060 0.307228240 0.192774520
0.098927790 0.383277980 0.317851780
0.857147150 0.542012330 0.437523710
0.103161140 0.537430460 0.306363410
0.847903650 0.458575400 0.066004920
0.845050590 0.229501010 0.442128790
0.099133110 0.458400680 0.192449690
0.094936430 0.228789100 0.313935490
0.349521480 0.655948150 0.518818580
0.848992940 0.307860530 0.564650540
0.849301690 0.383952450 0.938920320
0.098787530 0.308598430 0.694053280
0.099863490 0.386931080 0.812640880
0.851461890 0.537179950 0.950101400
0.101356500 0.541948010 0.821047280
0.850697140 0.464199020 0.561476140
0.845035610 0.228749330 0.942646140
0.100147660 0.465340370 0.691569800
0.095134410 0.229757650 0.814991280
0.348624220 0.307379870 0.062921200
0.349444880 0.384695630 0.443859960
0.598731960 0.307462770 0.192680840
0.599652860 0.383586760 0.317765520
0.352136270 0.539477490 0.434896310
0.605698520 0.540376630 0.310823810
0.351699250 0.458392870 0.067427880
0.344909420 0.229243190 0.442055930
0.600925210 0.460030390 0.196763590
0.595008600 0.228997190 0.313923690
0.348426750 0.307529180 0.564544620
0.350074350 0.384013470 0.939332990
0.598640360 0.308119240 0.693398220
0.599652290 0.386094320 0.812214930
0.351103960 0.536868610 0.952004790
0.599064540 0.540355830 0.821209590
0.350317910 0.463146520 0.562001530
0.345071090 0.228756940 0.942772550
0.600597880 0.464342160 0.691416800
0.595007080 0.229507510 0.814888470
0.597970010 0.660566680 0.740832960
0.338407060 0.590752560 0.525209320
0.112413260 0.589590790 0.210506500
0.334055020 0.177867230 0.540901140
0.083869440 0.177086100 0.216011370
0.362065810 0.589143640 0.046346710
0.108813210 0.599663400 0.762007250
0.334016330 0.177196740 0.041073330
0.084221920 0.179012400 0.714406820
0.858947050 0.593324480 0.528819470
0.616213760 0.589902880 0.208679020
0.833929660 0.178235580 0.541275320
0.584206800 0.177326330 0.215888380
0.862018570 0.589707990 0.043937640
0.593588840 0.595645680 0.742837220
0.834138660 0.177198740 0.040979580
0.584010370 0.178644300 0.714655720
0.012479390 0.593789520 0.150531420
0.933142080 0.174963310 0.601475910
0.182832990 0.173560240 0.155845790
0.262301630 0.593706640 0.106685850
0.064295670 0.624509970 0.722801300
0.933033300 0.173705430 0.101243680
0.183623070 0.175398360 0.654455860
0.946868220 0.621169300 0.528251960
0.514042820 0.594361550 0.150726780
0.433096270 0.174561710 0.601190570
0.683132710 0.173793820 0.155674790
0.762646600 0.593706380 0.105292330
0.433038250 0.173708600 0.101220820
0.683316630 0.175229200 0.654554310
0.449916220 0.739730020 0.643552960
0.463089770 0.686054240 0.633521090
0.798566290 0.676528320 0.721586690
0.332919850 0.681392790 0.392467350
0.550826940 0.680584120 0.876287150
0.143696000 0.666600090 0.562517800
0.429978820 0.792437300 0.664817610
0.558496890 0.727426780 0.511085030
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84869176 0.30738285 0.06282511
0.84921306 0.38521155 0.44442026
0.09856406 0.30722824 0.19277452
0.09892779 0.38327798 0.31785178
0.85714715 0.54201233 0.43752371
0.10316114 0.53743046 0.30636341
0.84790365 0.45857540 0.06600492
0.84505059 0.22950101 0.44212879
0.09913311 0.45840068 0.19244969
0.09493643 0.22878910 0.31393549
0.34952148 0.65594815 0.51881858
0.84899294 0.30786053 0.56465054
0.84930169 0.38395245 0.93892032
0.09878753 0.30859843 0.69405328
0.09986349 0.38693108 0.81264088
0.85146189 0.53717995 0.95010140
0.10135650 0.54194801 0.82104728
0.85069714 0.46419902 0.56147614
0.84503561 0.22874933 0.94264614
0.10014766 0.46534037 0.69156980
0.09513441 0.22975765 0.81499128
0.34862422 0.30737987 0.06292120
0.34944488 0.38469563 0.44385996
0.59873196 0.30746277 0.19268084
0.59965286 0.38358676 0.31776552
0.35213627 0.53947749 0.43489631
0.60569852 0.54037663 0.31082381
0.35169925 0.45839287 0.06742788
0.34490942 0.22924319 0.44205593
0.60092521 0.46003039 0.19676359
0.59500860 0.22899719 0.31392369
0.34842675 0.30752918 0.56454462
0.35007435 0.38401347 0.93933299
0.59864036 0.30811924 0.69339822
0.59965229 0.38609432 0.81221493
0.35110396 0.53686861 0.95200479
0.59906454 0.54035583 0.82120959
0.35031791 0.46314652 0.56200153
0.34507109 0.22875694 0.94277255
0.60059788 0.46434216 0.69141680
0.59500708 0.22950751 0.81488847
0.59797001 0.66056668 0.74083296
0.33840706 0.59075256 0.52520932
0.11241326 0.58959079 0.21050650
0.33405502 0.17786723 0.54090114
0.08386944 0.17708610 0.21601137
0.36206581 0.58914364 0.04634671
0.10881321 0.59966340 0.76200725
0.33401633 0.17719674 0.04107333
0.08422192 0.17901240 0.71440682
0.85894705 0.59332448 0.52881947
0.61621376 0.58990288 0.20867902
0.83392966 0.17823558 0.54127532
0.58420680 0.17732633 0.21588838
0.86201857 0.58970799 0.04393764
0.59358884 0.59564568 0.74283722
0.83413866 0.17719874 0.04097958
0.58401037 0.17864430 0.71465572
0.01247939 0.59378952 0.15053142
0.93314208 0.17496331 0.60147591
0.18283299 0.17356024 0.15584579
0.26230163 0.59370664 0.10668585
0.06429567 0.62450997 0.72280130
0.93303330 0.17370543 0.10124368
0.18362307 0.17539836 0.65445586
0.94686822 0.62116930 0.52825196
0.51404282 0.59436155 0.15072678
0.43309627 0.17456171 0.60119057
0.68313271 0.17379382 0.15567479
0.76264660 0.59370638 0.10529233
0.43303825 0.17370860 0.10122082
0.68331663 0.17522920 0.65455431
0.44991622 0.73973002 0.64355296
0.46308977 0.68605424 0.63352109
0.79856629 0.67652832 0.72158669
0.33291985 0.68139279 0.39246735
0.55082694 0.68058412 0.87628715
0.14369600 0.66660009 0.56251780
0.42997882 0.79243730 0.66481761
0.55849689 0.72742678 0.51108503
position of ions in cartesian coordinates (Angst):
6.50360983 7.78483954 0.68085205
6.50760460 9.75594476 4.81629791
0.75530625 7.78092385 2.08914759
0.75809355 9.70697478 3.44464238
6.56840433 13.72711267 4.74155820
0.79053413 13.61107132 3.32013993
6.49757046 11.61397230 0.71531248
6.47570718 5.81238848 4.79146465
0.75966694 11.60954730 2.08562733
0.72750736 5.79435850 3.40220053
2.67841805 16.61267404 5.62257184
6.50591780 7.79693735 6.11926471
6.50828378 9.72405654 10.17532363
0.75701872 7.81562556 7.52163585
0.76526391 9.79949392 8.80680050
6.52483761 13.60472685 10.29649590
0.77670500 13.72548369 8.89790285
6.51897725 11.75639722 6.08486291
6.47559238 5.79335128 10.21570131
0.76744153 11.78530328 7.49472173
0.72902450 5.81888820 8.83227240
2.67154226 7.78476406 0.68189340
2.67783106 9.74287846 4.81022579
4.58814288 7.78686361 2.08813236
4.59519983 9.71479500 3.44370756
2.69845545 13.66291481 4.71308438
4.64152833 13.68568661 3.36847844
2.69510652 11.60934950 0.73073347
2.64307538 5.80585888 4.79067505
4.60494998 11.65082166 2.13237818
4.55961040 5.79962863 3.40207265
2.67002903 7.78854552 6.11811683
2.68265475 9.72560194 10.17979584
4.58744094 7.80348950 7.51453679
4.59519546 9.77830197 8.80218437
2.69054476 13.59684179 10.31712343
4.59069148 13.68515982 8.89966184
2.68452118 11.72974139 6.09055670
2.64431427 5.79354401 10.21707125
4.60244161 11.76002241 7.49306363
4.55959875 5.81255310 8.83115822
4.58230398 16.72964385 8.02859940
2.59324714 14.96151749 5.69182996
0.86143405 14.93209427 2.28131367
2.55989702 4.50470104 5.86188629
0.64269991 4.48491799 2.34097138
2.77454651 14.92076966 0.50227135
0.83384651 15.18719520 8.25807069
2.55960054 4.48772008 0.44512236
0.64540100 4.53370384 7.74221245
6.58219714 15.02665445 5.73095409
4.72210766 14.93999832 2.26150880
6.39048638 4.51402995 5.86594137
4.47683513 4.49100210 2.33963851
6.60573450 14.93506250 0.47616363
4.54873064 15.08544162 8.05032009
6.39208797 4.48777073 0.44410636
4.47532987 4.52438127 7.74490985
0.09563081 15.03843214 1.63134814
7.15076107 4.43115578 6.51835082
1.40106749 4.39562135 1.68894135
2.01004362 15.03633311 1.15618229
0.49270415 15.81646440 7.83318562
7.14992748 4.39929846 1.09720408
1.40712195 4.44217395 7.09250831
7.25594586 15.73185793 5.72480384
3.93916153 15.05291949 1.63346530
3.31886003 4.42098478 6.51525852
5.23491427 4.40153704 1.68708817
5.84423716 15.03632652 1.14108036
3.31841541 4.39937875 1.09695634
5.23632367 4.43788977 7.09357524
3.44775299 18.73455043 6.97435075
3.54870322 17.37514689 6.86563277
6.11949334 17.13389154 7.82002257
2.55119810 17.25709008 4.25327071
4.22104192 17.23660954 9.49655168
1.10115682 16.88244720 6.09615165
3.29497070 20.06942555 7.20480129
4.27981752 18.42295612 5.53876135
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2351
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2099397E+04 (-0.1161463E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37212.73672213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29733533
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02415057
eigenvalues EBANDS = -541.22556246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.39729038 eV
energy without entropy = 2099.37313981 energy(sigma->0) = 2099.38924019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237098E+04 (-0.2146357E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37212.73672213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29733533
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01482064
eigenvalues EBANDS = -2778.31446881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.70094590 eV
energy without entropy = -137.71576654 energy(sigma->0) = -137.70588611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3249321E+03 (-0.3203174E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37212.73672213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29733533
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02705354
eigenvalues EBANDS = -3103.20474418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.63309546 eV
energy without entropy = -462.60604192 energy(sigma->0) = -462.62407761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1285914E+02 (-0.1280278E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37212.73672213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29733533
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02621256
eigenvalues EBANDS = -3116.06472490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.49223519 eV
energy without entropy = -475.46602263 energy(sigma->0) = -475.48349767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4955430E+00 (-0.4952605E+00)
number of electron 325.9999727 magnetization
augmentation part 12.3435324 magnetization
Broyden mixing:
rms(total) = 0.43497E+01 rms(broyden)= 0.43466E+01
rms(prec ) = 0.45447E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37212.73672213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29733533
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02619700
eigenvalues EBANDS = -3116.56028348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98777822 eV
energy without entropy = -475.96158122 energy(sigma->0) = -475.97904589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.3029178E+02 (-0.1496210E+02)
number of electron 325.9999760 magnetization
augmentation part 9.1320707 magnetization
Broyden mixing:
rms(total) = 0.29165E+01 rms(broyden)= 0.29138E+01
rms(prec ) = 0.30035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8299
0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37613.27442082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.27327820
PAW double counting = 20017.07648046 -19348.54882257
entropy T*S EENTRO = -0.06306261
eigenvalues EBANDS = -2705.99206244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69599939 eV
energy without entropy = -445.63293678 energy(sigma->0) = -445.67497852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1027116E+01 (-0.5174990E+01)
number of electron 325.9999762 magnetization
augmentation part 9.3464552 magnetization
Broyden mixing:
rms(total) = 0.15643E+01 rms(broyden)= 0.15617E+01
rms(prec ) = 0.16523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9287
1.2213 0.6362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37643.17330286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.60908554
PAW double counting = 26362.91664551 -25693.57211879
entropy T*S EENTRO = -0.02020204
eigenvalues EBANDS = -2678.26160124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66888350 eV
energy without entropy = -444.64868145 energy(sigma->0) = -444.66214948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1199567E+01 (-0.6590688E+00)
number of electron 325.9999759 magnetization
augmentation part 8.9856861 magnetization
Broyden mixing:
rms(total) = 0.98042E+00 rms(broyden)= 0.97668E+00
rms(prec ) = 0.10318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
1.3856 1.1736 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37663.70124083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.33118358
PAW double counting = 30767.03149247 -30098.17115491
entropy T*S EENTRO = 0.02259409
eigenvalues EBANDS = -2659.81480119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46931642 eV
energy without entropy = -443.49191051 energy(sigma->0) = -443.47684778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.9677248E+00 (-0.6113492E+00)
number of electron 325.9999755 magnetization
augmentation part 8.9197417 magnetization
Broyden mixing:
rms(total) = 0.11332E+01 rms(broyden)= 0.11279E+01
rms(prec ) = 0.12218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
1.4871 1.1587 0.4979 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37672.88886227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.94654931
PAW double counting = 33333.84184773 -32664.86015317
entropy T*S EENTRO = -0.10349547
eigenvalues EBANDS = -2651.27008809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.50159159 eV
energy without entropy = -442.39809612 energy(sigma->0) = -442.46709310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1333086E+00 (-0.1719225E+01)
number of electron 325.9999756 magnetization
augmentation part 9.1756846 magnetization
Broyden mixing:
rms(total) = 0.76234E+00 rms(broyden)= 0.75501E+00
rms(prec ) = 0.80570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8968
1.8331 0.9290 0.9290 0.5899 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37682.86090087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.07712031
PAW double counting = 33698.14564043 -33028.91827538
entropy T*S EENTRO = 0.01051741
eigenvalues EBANDS = -2641.92161243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.63490014 eV
energy without entropy = -442.64541755 energy(sigma->0) = -442.63840595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1932096E+00 (-0.5585925E+00)
number of electron 325.9999759 magnetization
augmentation part 9.5265165 magnetization
Broyden mixing:
rms(total) = 0.56745E+00 rms(broyden)= 0.56209E+00
rms(prec ) = 0.63549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9141
2.2596 0.8893 0.8893 0.6180 0.6180 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37701.48098458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.34603990
PAW double counting = 34550.11379145 -33880.79164178
entropy T*S EENTRO = -0.04524609
eigenvalues EBANDS = -2624.41625982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.44169054 eV
energy without entropy = -442.39644445 energy(sigma->0) = -442.42660851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.8728719E-01 (-0.5812226E+00)
number of electron 325.9999757 magnetization
augmentation part 9.1204275 magnetization
Broyden mixing:
rms(total) = 0.55131E+00 rms(broyden)= 0.54717E+00
rms(prec ) = 0.60051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9654
2.3754 1.3541 0.8769 0.8769 0.5342 0.5342 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37710.68528211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83966234
PAW double counting = 35455.17479298 -34786.11523465
entropy T*S EENTRO = 0.01781125
eigenvalues EBANDS = -2616.59333792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.52897773 eV
energy without entropy = -442.54678898 energy(sigma->0) = -442.53491481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3718819E+00 (-0.1324550E+00)
number of electron 325.9999759 magnetization
augmentation part 9.2493078 magnetization
Broyden mixing:
rms(total) = 0.16352E+00 rms(broyden)= 0.16132E+00
rms(prec ) = 0.17868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
2.3145 1.7336 0.8754 0.6630 0.6630 0.5758 0.5758 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37716.46530549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10324359
PAW double counting = 35382.65142371 -34713.44229364
entropy T*S EENTRO = -0.03504118
eigenvalues EBANDS = -2610.80173320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.15709581 eV
energy without entropy = -442.12205463 energy(sigma->0) = -442.14541542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1747920E-01 (-0.1479080E-01)
number of electron 325.9999759 magnetization
augmentation part 9.2939367 magnetization
Broyden mixing:
rms(total) = 0.17526E+00 rms(broyden)= 0.17468E+00
rms(prec ) = 0.20029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9206
2.3613 1.7596 0.7403 0.7403 0.7514 0.7514 0.4871 0.4871 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37715.29496580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06640436
PAW double counting = 35270.36983234 -34601.09889181
entropy T*S EENTRO = -0.04984720
eigenvalues EBANDS = -2611.99971729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.17457501 eV
energy without entropy = -442.12472782 energy(sigma->0) = -442.15795928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2807514E-01 (-0.8467453E-02)
number of electron 325.9999759 magnetization
augmentation part 9.2259051 magnetization
Broyden mixing:
rms(total) = 0.14590E+00 rms(broyden)= 0.14525E+00
rms(prec ) = 0.15911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9098
2.3643 1.6519 0.8867 0.8867 0.9226 0.5045 0.5045 0.6326 0.5376 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37713.65692877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12664798
PAW double counting = 35256.16795954 -34586.89614008
entropy T*S EENTRO = -0.01955619
eigenvalues EBANDS = -2613.70109275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.14649987 eV
energy without entropy = -442.12694369 energy(sigma->0) = -442.13998114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1888182E-01 (-0.1064669E-02)
number of electron 325.9999760 magnetization
augmentation part 9.2351324 magnetization
Broyden mixing:
rms(total) = 0.15914E+00 rms(broyden)= 0.15906E+00
rms(prec ) = 0.17470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9099
2.3562 1.6195 1.0087 1.0087 0.8690 0.7444 0.6194 0.6194 0.2066 0.4785
0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37712.18768972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13054753
PAW double counting = 35225.52767584 -34556.24074524
entropy T*S EENTRO = -0.00021795
eigenvalues EBANDS = -2615.18979889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.12761805 eV
energy without entropy = -442.12740010 energy(sigma->0) = -442.12754540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2379922E-01 (-0.5548197E-03)
number of electron 325.9999760 magnetization
augmentation part 9.2389596 magnetization
Broyden mixing:
rms(total) = 0.17940E+00 rms(broyden)= 0.17931E+00
rms(prec ) = 0.19749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
2.3497 1.5739 1.0764 1.0764 0.9008 0.7299 0.6252 0.6252 0.4813 0.4813
0.2066 0.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37711.01882683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14111173
PAW double counting = 35207.99444876 -34538.70009373
entropy T*S EENTRO = 0.02284228
eigenvalues EBANDS = -2616.37591143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.10381883 eV
energy without entropy = -442.12666111 energy(sigma->0) = -442.11143292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4007865E-02 (-0.9491756E-04)
number of electron 325.9999760 magnetization
augmentation part 9.2336503 magnetization
Broyden mixing:
rms(total) = 0.17853E+00 rms(broyden)= 0.17852E+00
rms(prec ) = 0.19626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
2.2892 2.2892 1.2798 1.2471 1.2471 0.9048 0.9048 0.6649 0.6649 0.2066
0.4958 0.4958 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37710.70712423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14062229
PAW double counting = 35198.06700538 -34528.76808465
entropy T*S EENTRO = 0.02316626
eigenvalues EBANDS = -2616.68800641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.09981097 eV
energy without entropy = -442.12297723 energy(sigma->0) = -442.10753305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4781069E-01 (-0.2607810E-02)
number of electron 325.9999759 magnetization
augmentation part 9.2725021 magnetization
Broyden mixing:
rms(total) = 0.12412E+00 rms(broyden)= 0.12335E+00
rms(prec ) = 0.14149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0443
2.5429 2.5429 1.6474 0.9971 0.9971 1.0071 0.9550 0.9550 0.2066 0.6326
0.6326 0.5000 0.5000 0.5045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37712.85997720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10654506
PAW double counting = 35082.61566792 -34413.26049706
entropy T*S EENTRO = -0.03667831
eigenvalues EBANDS = -2614.54529245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.14762166 eV
energy without entropy = -442.11094335 energy(sigma->0) = -442.13539556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3848243E-01 (-0.2796835E-02)
number of electron 325.9999759 magnetization
augmentation part 9.2563588 magnetization
Broyden mixing:
rms(total) = 0.15017E+00 rms(broyden)= 0.15010E+00
rms(prec ) = 0.16515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0138
2.5288 2.5288 1.8816 0.9118 0.9118 0.9580 0.9580 0.8463 0.2066 0.6520
0.6520 0.4973 0.4973 0.6812 0.4956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37715.09093667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12349964
PAW double counting = 35063.16628631 -34393.81252662
entropy T*S EENTRO = -0.03554072
eigenvalues EBANDS = -2612.36949641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.18610409 eV
energy without entropy = -442.15056337 energy(sigma->0) = -442.17425718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3304351E-01 (-0.1085068E-02)
number of electron 325.9999759 magnetization
augmentation part 9.2568740 magnetization
Broyden mixing:
rms(total) = 0.17754E+00 rms(broyden)= 0.17752E+00
rms(prec ) = 0.19420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
2.1176 2.5363 2.5363 0.9959 0.9959 0.8375 0.8375 0.8255 0.6753 0.6753
0.2066 0.5935 0.5935 0.5023 0.5023 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37717.71451447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13395794
PAW double counting = 35077.94703743 -34408.60636226
entropy T*S EENTRO = -0.03445923
eigenvalues EBANDS = -2609.77741741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.21914760 eV
energy without entropy = -442.18468837 energy(sigma->0) = -442.20766119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5155896E-01 (-0.1628633E-02)
number of electron 325.9999758 magnetization
augmentation part 9.2550984 magnetization
Broyden mixing:
rms(total) = 0.21604E+00 rms(broyden)= 0.21602E+00
rms(prec ) = 0.23511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9912
1.8004 2.5313 2.5313 0.6293 0.9792 0.9792 1.0191 1.0191 0.7886 0.7886
0.8073 0.2066 0.6361 0.6361 0.4994 0.4994 0.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37721.16967601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14276979
PAW double counting = 35087.77807931 -34418.44827201
entropy T*S EENTRO = -0.03226702
eigenvalues EBANDS = -2606.37395101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.27070657 eV
energy without entropy = -442.23843954 energy(sigma->0) = -442.25995089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1010053E-01 (-0.2308988E-03)
number of electron 325.9999758 magnetization
augmentation part 9.2553843 magnetization
Broyden mixing:
rms(total) = 0.21434E+00 rms(broyden)= 0.21434E+00
rms(prec ) = 0.23310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9693
2.5522 2.5522 1.3387 1.3387 0.9476 0.9476 0.8163 0.8163 0.9851 0.9851
0.8685 0.6275 0.6275 0.4993 0.4993 0.2066 0.4952 0.3438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37720.58146074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14630668
PAW double counting = 35089.59332391 -34420.26346840
entropy T*S EENTRO = -0.03192472
eigenvalues EBANDS = -2606.95599316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.26060604 eV
energy without entropy = -442.22868132 energy(sigma->0) = -442.24996447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2109502E-01 (-0.3027686E-03)
number of electron 325.9999758 magnetization
augmentation part 9.2568656 magnetization
Broyden mixing:
rms(total) = 0.19731E+00 rms(broyden)= 0.19731E+00
rms(prec ) = 0.21505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
1.6701 1.6701 2.5960 2.4545 1.2055 1.2055 0.9013 0.9013 1.0033 1.0033
0.2066 0.7610 0.7610 0.6563 0.6563 0.4989 0.4989 0.5664 0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37719.37752028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14870614
PAW double counting = 35090.64267716 -34421.31099177
entropy T*S EENTRO = -0.03321245
eigenvalues EBANDS = -2608.14178019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.23951101 eV
energy without entropy = -442.20629857 energy(sigma->0) = -442.22844020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7763603E-02 (-0.2621852E-03)
number of electron 325.9999759 magnetization
augmentation part 9.2554855 magnetization
Broyden mixing:
rms(total) = 0.18649E+00 rms(broyden)= 0.18649E+00
rms(prec ) = 0.20380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0934
2.7681 1.8628 1.8628 2.2459 1.4540 1.4540 1.1984 1.1984 0.9637 0.9637
0.8372 0.8372 0.2066 0.4991 0.4991 0.7117 0.6452 0.6452 0.5408 0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37719.19911232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17734871
PAW double counting = 35143.01363265 -34473.69995247
entropy T*S EENTRO = -0.03377119
eigenvalues EBANDS = -2608.32250318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.23174741 eV
energy without entropy = -442.19797622 energy(sigma->0) = -442.22049035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) : 0.8596733E-01 (-0.7439362E-02)
number of electron 325.9999760 magnetization
augmentation part 9.2369591 magnetization
Broyden mixing:
rms(total) = 0.15192E+00 rms(broyden)= 0.15181E+00
rms(prec ) = 0.16524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0465
2.7600 1.8691 1.8691 2.2051 1.3904 1.3904 1.2219 1.2219 1.0019 1.0019
0.8456 0.8456 0.7260 0.6469 0.6469 0.4991 0.4991 0.2066 0.5235 0.4655
0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37712.32793186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23400613
PAW double counting = 35226.76336097 -34557.47091167
entropy T*S EENTRO = -0.01300764
eigenvalues EBANDS = -2615.16390639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.14578008 eV
energy without entropy = -442.13277244 energy(sigma->0) = -442.14144420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1712227E-01 (-0.1617660E-02)
number of electron 325.9999760 magnetization
augmentation part 9.2313136 magnetization
Broyden mixing:
rms(total) = 0.16315E+00 rms(broyden)= 0.16310E+00
rms(prec ) = 0.17726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
2.7549 1.8698 1.8698 2.2025 1.3610 1.3610 1.2185 1.2185 1.0081 1.0081
0.8437 0.8437 0.7243 0.6473 0.6473 0.4991 0.4991 0.2066 0.5249 0.4666
0.1464 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37710.73639690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23812226
PAW double counting = 35230.71217532 -34561.41880104
entropy T*S EENTRO = 0.00331388
eigenvalues EBANDS = -2616.75968172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.12865781 eV
energy without entropy = -442.13197169 energy(sigma->0) = -442.12976244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3016131E-02 (-0.1549031E-03)
number of electron 325.9999760 magnetization
augmentation part 9.2289938 magnetization
Broyden mixing:
rms(total) = 0.16059E+00 rms(broyden)= 0.16059E+00
rms(prec ) = 0.17431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
2.7797 1.8264 1.8264 2.2419 1.4366 1.4366 0.6934 1.2247 1.2247 1.0237
1.0237 0.8632 0.8632 0.2066 0.7285 0.6446 0.6446 0.5372 0.4737 0.4992
0.4992 0.5132 0.5132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37711.08921897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26079324
PAW double counting = 35267.74927421 -34598.46952630
entropy T*S EENTRO = 0.00269601
eigenvalues EBANDS = -2616.41227025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.12564168 eV
energy without entropy = -442.12833769 energy(sigma->0) = -442.12654035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.4002130E-02 (-0.9682822E-04)
number of electron 325.9999760 magnetization
augmentation part 9.2301485 magnetization
Broyden mixing:
rms(total) = 0.15585E+00 rms(broyden)= 0.15584E+00
rms(prec ) = 0.16931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
2.7793 1.8385 1.8385 2.2329 1.4272 1.4272 1.2261 1.2261 1.0232 1.0232
0.5550 0.8617 0.8617 0.2066 0.7259 0.6449 0.6449 0.4991 0.4991 0.5166
0.5166 0.5378 0.4737 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37711.87436481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26716228
PAW double counting = 35284.27790672 -34615.00214608
entropy T*S EENTRO = -0.00274703
eigenvalues EBANDS = -2615.62806528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.12964381 eV
energy without entropy = -442.12689678 energy(sigma->0) = -442.12872813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8359782E-02 (-0.1628840E-03)
number of electron 325.9999760 magnetization
augmentation part 9.2283173 magnetization
Broyden mixing:
rms(total) = 0.14931E+00 rms(broyden)= 0.14930E+00
rms(prec ) = 0.16210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0552
2.8083 1.6904 1.6904 2.3829 1.4950 1.2891 1.2891 1.2216 1.2216 0.9863
0.9863 0.9299 0.9299 0.9961 0.9961 0.2066 0.4990 0.4990 0.6530 0.6530
0.7623 0.7032 0.4816 0.5049 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37712.84006879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27359466
PAW double counting = 35295.14346406 -34625.87284254
entropy T*S EENTRO = -0.01118938
eigenvalues EBANDS = -2614.66357198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.13800359 eV
energy without entropy = -442.12681421 energy(sigma->0) = -442.13427380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.6514151E-02 (-0.4359117E-03)
number of electron 325.9999760 magnetization
augmentation part 9.2354636 magnetization
Broyden mixing:
rms(total) = 0.15159E+00 rms(broyden)= 0.15157E+00
rms(prec ) = 0.16478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
3.4917 3.0910 2.4814 1.8617 1.8617 1.4668 1.4668 1.2505 1.2505 1.1503
1.1503 0.9340 0.9340 0.8133 0.8133 0.7994 0.7994 0.2066 0.6666 0.6666
0.4990 0.4990 0.6672 0.5052 0.4736 0.4736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37712.40839827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27843826
PAW double counting = 35287.42685118 -34618.15542672
entropy T*S EENTRO = -0.00356094
eigenvalues EBANDS = -2615.10200334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.13148944 eV
energy without entropy = -442.12792850 energy(sigma->0) = -442.13030246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1272001E+00 (-0.1805982E-01)
number of electron 325.9999760 magnetization
augmentation part 9.2452276 magnetization
Broyden mixing:
rms(total) = 0.20527E+00 rms(broyden)= 0.20514E+00
rms(prec ) = 0.22259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
3.2192 3.1308 2.4834 1.8307 1.8307 1.4776 1.4776 1.1668 1.1668 1.2487
1.2487 0.9337 0.9337 0.7968 0.7968 0.8220 0.8220 0.2066 0.6651 0.6651
0.4990 0.4990 0.6694 0.5035 0.4749 0.4749 0.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37728.46739151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39833916
PAW double counting = 35432.57789677 -34763.38568897
entropy T*S EENTRO = -0.03841897
eigenvalues EBANDS = -2599.17603644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.25868957 eV
energy without entropy = -442.22027060 energy(sigma->0) = -442.24588325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1816537E-01 (-0.1154319E-02)
number of electron 325.9999760 magnetization
augmentation part 9.2456355 magnetization
Broyden mixing:
rms(total) = 0.21141E+00 rms(broyden)= 0.21140E+00
rms(prec ) = 0.22936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
2.6014 3.1148 2.4421 1.5079 1.5079 1.7357 1.7357 1.2153 1.2153 1.2818
0.5594 1.2062 0.9693 0.9693 0.7716 0.7716 0.8433 0.8433 0.2066 0.6613
0.6613 0.4990 0.4990 0.6609 0.4971 0.4798 0.4798 0.0850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37729.18576741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39853433
PAW double counting = 35439.00783376 -34769.81946556
entropy T*S EENTRO = -0.03830215
eigenvalues EBANDS = -2598.47229829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.27685494 eV
energy without entropy = -442.23855280 energy(sigma->0) = -442.26408756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.4596556E-01 (-0.9388366E-03)
number of electron 325.9999760 magnetization
augmentation part 9.2411750 magnetization
Broyden mixing:
rms(total) = 0.18568E+00 rms(broyden)= 0.18568E+00
rms(prec ) = 0.20146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1118
3.4345 2.3137 2.3137 2.5123 1.3105 1.3105 1.5742 1.5742 1.3634 1.3634
1.3886 1.3886 0.9166 0.9166 0.7204 0.7204 0.8259 0.8259 0.2066 0.6567
0.6567 0.4990 0.4990 0.7104 0.6560 0.4935 0.4808 0.4808 0.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37724.68682606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38213083
PAW double counting = 35415.33714903 -34746.13603891
entropy T*S EENTRO = -0.03757050
eigenvalues EBANDS = -2602.92234414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.23088938 eV
energy without entropy = -442.19331887 energy(sigma->0) = -442.21836588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1053903E+00 (-0.1243423E-01)
number of electron 325.9999761 magnetization
augmentation part 9.2258741 magnetization
Broyden mixing:
rms(total) = 0.14865E+00 rms(broyden)= 0.14822E+00
rms(prec ) = 0.15657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
3.4690 2.3008 2.3008 2.5202 1.3079 1.3079 1.5644 1.5644 1.3660 1.3660
1.3884 1.3884 0.9158 0.9158 0.7176 0.7176 0.8226 0.8226 0.2066 0.6570
0.6570 0.4990 0.4990 0.7105 0.6623 0.4929 0.4810 0.4810 0.0427 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37712.12046309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33581086
PAW double counting = 35344.69610890 -34675.46079368
entropy T*S EENTRO = 0.00505131
eigenvalues EBANDS = -2615.41382382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.12549912 eV
energy without entropy = -442.13055043 energy(sigma->0) = -442.12718289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.8515962E-02 (-0.1135840E-02)
number of electron 325.9999761 magnetization
augmentation part 9.2236285 magnetization
Broyden mixing:
rms(total) = 0.14755E+00 rms(broyden)= 0.14753E+00
rms(prec ) = 0.15568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0422
3.4291 2.3277 2.3277 2.5125 1.3100 1.3100 1.5557 1.5557 1.5819 1.3913
1.3913 1.1514 0.9165 0.9165 0.7196 0.7196 0.8233 0.8233 0.7520 0.6571
0.6571 0.4990 0.4990 0.6379 0.2066 0.4954 0.4786 0.4786 0.0255 0.0255
0.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37712.11791482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34122725
PAW double counting = 35344.75730557 -34675.52200688
entropy T*S EENTRO = 0.00510623
eigenvalues EBANDS = -2615.41331090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.11698316 eV
energy without entropy = -442.12208939 energy(sigma->0) = -442.11868524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.4293447E-02 (-0.9655487E-04)
number of electron 325.9999762 magnetization
augmentation part 9.2212250 magnetization
Broyden mixing:
rms(total) = 0.14313E+00 rms(broyden)= 0.14310E+00
rms(prec ) = 0.14961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0101
3.3866 2.2900 2.2900 2.5158 1.3049 1.3049 1.5393 1.5393 1.5735 1.3741
1.3741 1.1747 0.9156 0.9156 0.7253 0.7253 0.8196 0.8196 0.7595 0.6575
0.6575 0.4990 0.4990 0.6459 0.2066 0.4964 0.4785 0.4785 0.1061 0.1061
0.0151 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37711.78088035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34127909
PAW double counting = 35341.10083881 -34671.86412470
entropy T*S EENTRO = 0.00292889
eigenvalues EBANDS = -2615.74534184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.11268971 eV
energy without entropy = -442.11561860 energy(sigma->0) = -442.11366601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4010190E-01 (-0.4595087E-01)
number of electron 325.9999760 magnetization
augmentation part 9.1332020 magnetization
Broyden mixing:
rms(total) = 0.63544E+00 rms(broyden)= 0.63164E+00
rms(prec ) = 0.67442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9930
3.4327 2.3448 2.3448 2.5008 1.3129 1.3129 1.5582 1.5582 1.7137 1.3611
1.3611 1.1002 0.9142 0.9142 0.7093 0.7093 0.8128 0.8128 0.7429 0.6590
0.6590 0.4990 0.4990 0.6365 0.4912 0.4832 0.4832 0.2066 0.1527 0.1527
0.0162 0.1894 0.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37707.55034678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32411664
PAW double counting = 35318.06858177 -34648.82130282
entropy T*S EENTRO = -0.05733337
eigenvalues EBANDS = -2619.94911743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.15279161 eV
energy without entropy = -442.09545824 energy(sigma->0) = -442.13368049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.9627628E-01 (-0.5291788E-01)
number of electron 325.9999762 magnetization
augmentation part 9.2199944 magnetization
Broyden mixing:
rms(total) = 0.15405E+00 rms(broyden)= 0.14353E+00
rms(prec ) = 0.15057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
3.4325 2.3456 2.3456 2.5009 1.3129 1.3129 1.5585 1.5585 1.7145 1.3615
1.3615 1.0995 0.9142 0.9142 0.7093 0.7093 0.8129 0.8129 0.7426 0.6590
0.6590 0.4990 0.4990 0.6364 0.4912 0.4832 0.4832 0.2066 0.1456 0.1456
0.0239 0.0162 0.1243 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37711.80133603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37931982
PAW double counting = 35343.50206982 -34674.26699138
entropy T*S EENTRO = 0.00469618
eigenvalues EBANDS = -2615.70688414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.05651533 eV
energy without entropy = -442.06121151 energy(sigma->0) = -442.05808073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2090355E+00 (-0.1719076E+00)
number of electron 325.9999756 magnetization
augmentation part 9.0625877 magnetization
Broyden mixing:
rms(total) = 0.11393E+01 rms(broyden)= 0.11342E+01
rms(prec ) = 0.12230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9626
3.5030 2.4002 2.4002 2.4994 1.5697 1.5697 1.3174 1.3174 1.6882 1.3967
1.3967 1.1064 0.9157 0.9157 0.7045 0.7045 0.8251 0.8251 0.7226 0.6571
0.6571 0.6560 0.4990 0.4990 0.2220 0.4859 0.4859 0.4886 0.2446 0.2446
0.2066 0.0161 0.1492 0.1492 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37704.37886672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29927655
PAW double counting = 35285.29737357 -34616.03434419
entropy T*S EENTRO = -0.06885818
eigenvalues EBANDS = -2623.21274227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.26555086 eV
energy without entropy = -442.19669268 energy(sigma->0) = -442.24259813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4122152E+00 (-0.1273283E+00)
number of electron 325.9999750 magnetization
augmentation part 8.9374170 magnetization
Broyden mixing:
rms(total) = 0.16780E+01 rms(broyden)= 0.16766E+01
rms(prec ) = 0.18245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9460
3.4598 2.3906 2.3906 2.4848 1.6159 1.6159 1.3189 1.3189 1.7032 1.3867
1.3867 1.0589 0.9155 0.9155 0.8280 0.8280 0.6981 0.6981 0.6575 0.6575
0.6644 0.6644 0.4990 0.4990 0.4849 0.4918 0.4918 0.3108 0.3108 0.2254
0.1736 0.2066 0.0161 0.3433 0.1342 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37696.46745534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35352760
PAW double counting = 35173.79550659 -34504.49316372
entropy T*S EENTRO = -0.05317918
eigenvalues EBANDS = -2631.64561243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.67776609 eV
energy without entropy = -442.62458691 energy(sigma->0) = -442.66003969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.5626332E+00 (-0.1523914E-01)
number of electron 325.9999753 magnetization
augmentation part 8.9982649 magnetization
Broyden mixing:
rms(total) = 0.14779E+01 rms(broyden)= 0.14779E+01
rms(prec ) = 0.16020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9210
3.3113 2.2798 2.2798 2.4661 1.6283 1.6283 1.3213 1.3213 1.7050 1.3618
1.3618 1.1344 0.9116 0.9116 0.3094 0.8310 0.8310 0.6988 0.6988 0.3421
0.3421 0.6541 0.6541 0.6859 0.6859 0.4990 0.4990 0.4882 0.4867 0.4867
0.1186 0.2066 0.2784 0.2784 0.0161 0.1332 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37701.32199321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45124283
PAW double counting = 35220.84470157 -34551.56144474
entropy T*S EENTRO = -0.05912414
eigenvalues EBANDS = -2626.30112558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.11513288 eV
energy without entropy = -442.05600874 energy(sigma->0) = -442.09542484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2982684E+00 (-0.1991325E+00)
number of electron 325.9999760 magnetization
augmentation part 9.1648670 magnetization
Broyden mixing:
rms(total) = 0.34428E+00 rms(broyden)= 0.32441E+00
rms(prec ) = 0.34139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
3.3226 2.3693 2.3693 2.4792 1.6501 1.6501 1.3252 1.3252 1.6016 1.3481
1.3481 1.2322 0.9158 0.9158 0.3949 0.8117 0.8117 0.6910 0.6910 0.6551
0.6551 0.6701 0.6701 0.4532 0.4532 0.4990 0.4990 0.4970 0.4752 0.4752
0.1035 0.2066 0.3175 0.3175 0.0161 0.2064 0.2064 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37707.25144963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47929784
PAW double counting = 35262.35610423 -34593.09555907
entropy T*S EENTRO = -0.03550783
eigenvalues EBANDS = -2620.10236037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.81686446 eV
energy without entropy = -441.78135663 energy(sigma->0) = -441.80502852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2328524E+00 (-0.2872397E-02)
number of electron 325.9999761 magnetization
augmentation part 9.1823094 magnetization
Broyden mixing:
rms(total) = 0.20602E+00 rms(broyden)= 0.20207E+00
rms(prec ) = 0.20872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
3.3093 2.3667 2.3667 2.4700 1.6494 1.6494 1.3307 1.3307 1.5691 1.3444
1.3444 1.2613 0.9131 0.9131 0.4111 0.8158 0.8158 0.5656 0.5656 0.7029
0.7029 0.6554 0.6554 0.6750 0.6750 0.4990 0.4990 0.4920 0.4812 0.4812
0.2917 0.2917 0.1013 0.0161 0.2066 0.1326 0.1994 0.1994 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37709.16522605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37026638
PAW double counting = 35355.14217754 -34685.90482978
entropy T*S EENTRO = -0.01737724
eigenvalues EBANDS = -2618.30733806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04971682 eV
energy without entropy = -442.03233958 energy(sigma->0) = -442.04392441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4243338E-01 (-0.9931080E-03)
number of electron 325.9999761 magnetization
augmentation part 9.1953327 magnetization
Broyden mixing:
rms(total) = 0.15802E+00 rms(broyden)= 0.15728E+00
rms(prec ) = 0.16026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
3.1546 2.5632 2.5632 2.4264 1.9641 1.9641 1.3245 1.3245 1.8165 1.3838
1.3838 0.9596 0.9596 0.4320 0.9213 0.9213 1.0184 0.8541 0.8541 0.6904
0.6904 0.6547 0.6547 0.6878 0.6878 0.3360 0.3360 0.4990 0.4990 0.5112
0.5112 0.5181 0.4586 0.4586 0.1007 0.2066 0.0161 0.1940 0.1940 0.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37709.74070037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33971790
PAW double counting = 35349.98281763 -34680.74552493
entropy T*S EENTRO = -0.00740976
eigenvalues EBANDS = -2617.75366105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.09215020 eV
energy without entropy = -442.08474044 energy(sigma->0) = -442.08968028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4313351E-01 (-0.1908473E-01)
number of electron 325.9999760 magnetization
augmentation part 9.1350362 magnetization
Broyden mixing:
rms(total) = 0.55890E+00 rms(broyden)= 0.55714E+00
rms(prec ) = 0.59637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9343
3.2026 2.5818 2.5818 2.4237 1.9997 1.9997 1.3223 1.3223 1.8301 1.4025
1.4025 1.0005 1.0005 1.0209 0.9260 0.9260 0.4323 0.8556 0.8556 0.6761
0.6761 0.7062 0.6533 0.6533 0.6518 0.4990 0.4990 0.5432 0.5432 0.3350
0.3350 0.5186 0.4605 0.4605 0.1006 0.2066 0.0161 0.1932 0.1932 0.1327
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37707.12606363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31673279
PAW double counting = 35326.78353841 -34657.53719862
entropy T*S EENTRO = -0.06230014
eigenvalues EBANDS = -2620.34260290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.13528370 eV
energy without entropy = -442.07298357 energy(sigma->0) = -442.11451699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6125408E-01 (-0.3236214E-01)
number of electron 325.9999756 magnetization
augmentation part 9.0628653 magnetization
Broyden mixing:
rms(total) = 0.10796E+01 rms(broyden)= 0.10778E+01
rms(prec ) = 0.11641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
3.2257 2.5859 2.5859 2.4330 1.9877 1.9877 1.8326 1.3213 1.3213 1.3940
1.3940 1.0432 1.0432 1.0258 0.9298 0.9298 0.4329 0.8522 0.8522 0.6738
0.6738 0.6535 0.6535 0.6751 0.6751 0.3345 0.3345 0.4990 0.4990 0.5108
0.5108 0.5161 0.4613 0.4613 0.1006 0.2066 0.2791 0.2791 0.0161 0.1327
0.1942 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37703.58752159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30984508
PAW double counting = 35258.44726630 -34589.17445250
entropy T*S EENTRO = -0.08158266
eigenvalues EBANDS = -2623.94270279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.19653778 eV
energy without entropy = -442.11495512 energy(sigma->0) = -442.16934356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9345572E-02 (-0.1094277E-01)
number of electron 325.9999754 magnetization
augmentation part 9.0130904 magnetization
Broyden mixing:
rms(total) = 0.13570E+01 rms(broyden)= 0.13564E+01
rms(prec ) = 0.14694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9348
3.2429 2.5630 2.5630 2.4291 2.0198 2.0198 1.9465 1.3195 1.3195 1.3840
1.3840 0.8845 1.0040 1.0040 0.9301 0.9301 0.4352 0.9949 0.8313 0.8313
0.6372 0.6372 0.6693 0.6693 0.6571 0.6571 0.6875 0.6875 0.4990 0.4990
0.3372 0.3372 0.1006 0.5085 0.5085 0.4751 0.4751 0.2066 0.0161 0.1327
0.1935 0.1935 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37701.41668133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35964036
PAW double counting = 35243.82678088 -34574.54321634
entropy T*S EENTRO = -0.07441425
eigenvalues EBANDS = -2626.17191191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.18719221 eV
energy without entropy = -442.11277795 energy(sigma->0) = -442.16238746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1700962E+00 (-0.6258264E-02)
number of electron 325.9999756 magnetization
augmentation part 9.0468516 magnetization
Broyden mixing:
rms(total) = 0.11253E+01 rms(broyden)= 0.11252E+01
rms(prec ) = 0.12162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9416
3.2349 2.6212 2.6212 2.4056 2.0057 2.0057 1.9192 1.3173 1.3173 1.4343
1.4343 1.2402 1.2402 0.7651 0.7651 0.4343 0.9268 0.9268 0.9691 0.8513
0.8513 0.6794 0.6794 0.6231 0.6231 0.6500 0.6500 0.6519 0.6519 0.4990
0.4990 0.6063 0.3375 0.3375 0.5186 0.4706 0.4706 0.1006 0.2066 0.0161
0.1327 0.1935 0.1935 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37702.96241773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41677836
PAW double counting = 35272.88623764 -34603.61325432
entropy T*S EENTRO = -0.08501805
eigenvalues EBANDS = -2624.49203226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01709597 eV
energy without entropy = -441.93207792 energy(sigma->0) = -441.98875662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9268325E-01 (-0.5184430E-01)
number of electron 325.9999760 magnetization
augmentation part 9.1363225 magnetization
Broyden mixing:
rms(total) = 0.48043E+00 rms(broyden)= 0.47549E+00
rms(prec ) = 0.50697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1068
4.5939 4.5939 3.1447 3.1447 2.8194 2.5863 0.9797 0.9797 1.7186 1.3206
1.3206 1.3026 1.3026 0.9411 0.9411 0.6896 0.6896 0.9586 0.9586 0.0999
0.0165 0.0134 0.0651 0.0651 0.5742 0.5742 0.1808 0.2760 0.5117 0.5117
0.6944 0.6944 0.7764 0.6981 0.6981 0.5695 0.5695 0.6990 0.4735 0.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37706.41358244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41025553
PAW double counting = 35328.73818594 -34659.48392348
entropy T*S EENTRO = -0.05700098
eigenvalues EBANDS = -2620.95095768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.92441272 eV
energy without entropy = -441.86741174 energy(sigma->0) = -441.90541239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1171256E+00 (-0.1317249E-01)
number of electron 325.9999761 magnetization
augmentation part 9.1895016 magnetization
Broyden mixing:
rms(total) = 0.16203E+00 rms(broyden)= 0.15245E+00
rms(prec ) = 0.15591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
4.4376 4.4376 2.7636 2.7636 3.0388 2.5431 0.9554 0.9554 1.7636 1.5073
1.5073 1.2268 1.2268 0.8149 0.8149 0.9895 0.9895 0.9438 0.9438 0.1045
0.5663 0.5663 0.0125 0.0134 0.0786 0.0786 0.5769 0.5769 0.1929 0.8061
0.6877 0.6877 0.7003 0.7003 0.5722 0.5722 0.6391 0.5298 0.5298 0.2998
0.4720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37708.83419833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33366018
PAW double counting = 35355.85926181 -34686.61375175
entropy T*S EENTRO = -0.00635431
eigenvalues EBANDS = -2618.61276627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04153828 eV
energy without entropy = -442.03518398 energy(sigma->0) = -442.03942018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.9597469E-01 (-0.1831561E-01)
number of electron 325.9999760 magnetization
augmentation part 9.1334270 magnetization
Broyden mixing:
rms(total) = 0.56656E+00 rms(broyden)= 0.56512E+00
rms(prec ) = 0.60202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
4.2914 4.2914 2.4944 2.4944 2.9857 2.7003 1.2905 1.2905 1.5170 1.5170
1.5893 0.9814 0.9814 1.3254 1.3254 0.9688 0.9688 1.0282 1.0282 0.1019
0.5946 0.5946 0.8485 0.0146 0.0146 0.0339 0.1849 0.1849 0.7110 0.7110
0.1971 0.6756 0.6756 0.4764 0.4764 0.3222 0.5844 0.5844 0.4757 0.6128
0.6128 0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37706.19250378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28366138
PAW double counting = 35356.78650803 -34687.53642229
entropy T*S EENTRO = -0.05887221
eigenvalues EBANDS = -2621.25249448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.13751297 eV
energy without entropy = -442.07864076 energy(sigma->0) = -442.11788890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4888036E-01 (-0.2545483E-01)
number of electron 325.9999757 magnetization
augmentation part 9.0659794 magnetization
Broyden mixing:
rms(total) = 0.10362E+01 rms(broyden)= 0.10348E+01
rms(prec ) = 0.11149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
4.0990 4.0990 2.4030 2.4030 2.8404 2.8404 1.5149 1.5149 1.8104 1.4731
1.4731 0.9986 0.9986 1.2789 1.2789 0.9370 0.9370 1.0130 1.0130 0.6014
0.6014 0.0895 0.2477 0.2477 0.0128 0.0128 0.0468 0.8119 0.7103 0.7103
0.2136 0.2136 0.6722 0.6722 0.5036 0.5036 0.5840 0.5840 0.6029 0.6029
0.6198 0.3406 0.4610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37703.95237674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30088209
PAW double counting = 35357.91114963 -34688.65368717
entropy T*S EENTRO = -0.08159921
eigenvalues EBANDS = -2623.54337231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.18639333 eV
energy without entropy = -442.10479412 energy(sigma->0) = -442.15919359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1215242E+00 (-0.1308319E-02)
number of electron 325.9999758 magnetization
augmentation part 9.0773081 magnetization
Broyden mixing:
rms(total) = 0.93107E+00 rms(broyden)= 0.93105E+00
rms(prec ) = 0.10001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
4.2844 4.2844 2.8419 2.8419 2.0244 2.0244 1.5878 1.5878 1.7950 1.5504
1.5504 0.9661 0.9661 1.2404 1.2404 0.9779 0.9779 1.0080 1.0080 0.1927
0.6471 0.6471 0.0653 0.4317 0.4317 0.0091 0.0111 0.0878 0.8100 0.6979
0.6979 0.2193 0.2193 0.6852 0.6852 0.5330 0.5330 0.5794 0.5794 0.6703
0.2994 0.5535 0.5535 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37704.13562590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34570028
PAW double counting = 35346.27278697 -34677.01024400
entropy T*S EENTRO = -0.07839905
eigenvalues EBANDS = -2623.29169779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.06486912 eV
energy without entropy = -441.98647006 energy(sigma->0) = -442.03873610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.6866020E-01 (-0.1913619E-01)
number of electron 325.9999760 magnetization
augmentation part 9.1290310 magnetization
Broyden mixing:
rms(total) = 0.53988E+00 rms(broyden)= 0.53832E+00
rms(prec ) = 0.57238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
5.7342 5.7342 2.1740 2.1740 2.3543 2.0586 1.8093 1.8093 1.6785 1.6785
1.0502 1.0502 0.9968 0.9968 1.0567 1.0567 0.5101 0.5101 0.6999 0.6999
0.2135 0.6395 0.6395 0.5198 0.5198 0.6962 0.6962 0.6452 0.6452 0.7001
0.6060 0.4735 0.4735 0.1864 0.1864 0.0229 0.0229 0.0182 0.1183 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37706.50358824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35755641
PAW double counting = 35394.51963326 -34725.27027699
entropy T*S EENTRO = -0.05774254
eigenvalues EBANDS = -2620.87440121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.99620892 eV
energy without entropy = -441.93846638 energy(sigma->0) = -441.97696141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.6616802E-01 (-0.1887146E-02)
number of electron 325.9999761 magnetization
augmentation part 9.1480507 magnetization
Broyden mixing:
rms(total) = 0.41364E+00 rms(broyden)= 0.41302E+00
rms(prec ) = 0.43538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
5.7715 5.7715 2.4969 2.4969 2.3916 2.0599 1.8019 1.8019 1.7086 1.7086
1.1571 1.1571 1.2415 1.2415 0.4332 0.9632 0.9632 0.7553 0.7553 0.7311
0.7311 0.6358 0.6358 0.4667 0.4667 0.1269 0.1269 0.0342 0.0126 0.0110
0.7410 0.6711 0.6711 0.6420 0.6420 0.6423 0.5126 0.5126 0.4059 0.2222
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37707.84375485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32999407
PAW double counting = 35426.01370716 -34756.77631761
entropy T*S EENTRO = -0.04293459
eigenvalues EBANDS = -2619.57568150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.06237694 eV
energy without entropy = -442.01944235 energy(sigma->0) = -442.04806541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1070878E+00 (-0.3137333E-01)
number of electron 325.9999758 magnetization
augmentation part 9.0867766 magnetization
Broyden mixing:
rms(total) = 0.91522E+00 rms(broyden)= 0.91386E+00
rms(prec ) = 0.97849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
6.1281 6.1281 3.1218 3.1218 2.4390 2.0571 1.2478 1.2478 1.8075 1.8075
1.5818 1.5818 1.6236 0.3753 0.8853 0.8853 1.0480 0.8578 0.8578 0.7258
0.7258 0.8827 0.6357 0.6357 0.4676 0.4676 0.6948 0.6948 0.6662 0.6453
0.6453 0.1295 0.1295 0.0145 0.0145 0.0082 0.5112 0.5112 0.4995 0.4062
0.1675 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37704.92555143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28985513
PAW double counting = 35409.02962765 -34739.77812820
entropy T*S EENTRO = -0.07046216
eigenvalues EBANDS = -2622.54741611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.16946474 eV
energy without entropy = -442.09900258 energy(sigma->0) = -442.14597735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2586909E+00 (-0.1010835E+00)
number of electron 325.9999752 magnetization
augmentation part 8.9587739 magnetization
Broyden mixing:
rms(total) = 0.16633E+01 rms(broyden)= 0.16614E+01
rms(prec ) = 0.17990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1448
5.5951 5.5951 3.6261 3.6261 2.4668 2.0522 1.7702 1.7702 1.1159 1.1159
1.4784 1.4784 1.3955 1.3955 0.9632 0.9632 0.3316 0.3316 0.6992 0.6992
0.8463 0.8463 0.8612 0.4961 0.4961 0.6187 0.6187 0.6574 0.6574 0.6558
0.6558 0.6264 0.4980 0.4980 0.4795 0.4795 0.1445 0.1445 0.0067 0.0423
0.0100 0.2470 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.09602749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32218278
PAW double counting = 35404.00240974 -34734.73914836
entropy T*S EENTRO = -0.03711932
eigenvalues EBANDS = -2627.71306332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.42815560 eV
energy without entropy = -442.39103628 energy(sigma->0) = -442.41578249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1117909E+00 (-0.1229227E-02)
number of electron 325.9999752 magnetization
augmentation part 8.9465289 magnetization
Broyden mixing:
rms(total) = 0.17069E+01 rms(broyden)= 0.17067E+01
rms(prec ) = 0.18477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1027
5.3799 5.3799 3.3550 3.3550 2.4831 2.0083 1.7895 1.7895 1.0984 1.0984
1.4383 1.4383 1.5724 1.0247 1.0247 1.1874 0.5613 0.5613 0.8706 0.8706
0.6641 0.6641 0.6323 0.6323 0.7803 0.6790 0.6790 0.6932 0.6697 0.6697
0.1442 0.2977 0.2977 0.5056 0.5056 0.4714 0.4714 0.0541 0.1179 0.1179
0.0184 0.0079 0.2957 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.30437817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42882378
PAW double counting = 35454.68696910 -34785.44020924
entropy T*S EENTRO = -0.02934928
eigenvalues EBANDS = -2627.49083129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.31636472 eV
energy without entropy = -442.28701543 energy(sigma->0) = -442.30658162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5685548E-01 (-0.1071904E-03)
number of electron 325.9999752 magnetization
augmentation part 8.9458835 magnetization
Broyden mixing:
rms(total) = 0.17000E+01 rms(broyden)= 0.17000E+01
rms(prec ) = 0.18403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0487
5.4869 2.2966 2.2966 2.8414 2.8414 2.3096 1.9846 1.8701 1.8701 1.7663
1.7663 0.7087 0.7087 1.1156 1.1156 0.8505 0.8505 0.7825 0.7825 0.1602
0.7224 0.7224 0.7347 0.4905 0.4905 0.5891 0.5891 0.4974 0.4974 0.2005
0.2005 0.0090 0.0090 0.0175 0.0747 0.1374 0.2119 0.4762 0.4762 0.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.54549787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45764930
PAW double counting = 35461.42670137 -34792.18250914
entropy T*S EENTRO = -0.03078514
eigenvalues EBANDS = -2627.21767814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.25950924 eV
energy without entropy = -442.22872410 energy(sigma->0) = -442.24924753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7171748E+00 (-0.1390724E-01)
number of electron 325.9999750 magnetization
augmentation part 8.9383882 magnetization
Broyden mixing:
rms(total) = 0.17477E+01 rms(broyden)= 0.17476E+01
rms(prec ) = 0.18926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0225
5.1794 2.8402 2.8402 2.2613 2.2613 2.3181 1.7830 1.7830 1.9330 1.7991
1.7991 0.8164 0.8164 1.1329 1.1329 0.8412 0.8412 0.7628 0.7628 0.7375
0.7375 0.7315 0.5108 0.5108 0.5214 0.5214 0.5785 0.5785 0.5535 0.4902
0.1688 0.1018 0.3205 0.1308 0.1308 0.2503 0.2331 0.1327 0.0016 0.0159
0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37692.07154867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41791665
PAW double counting = 35357.36607716 -34688.07576680
entropy T*S EENTRO = -0.04520839
eigenvalues EBANDS = -2636.40076441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.97668406 eV
energy without entropy = -442.93147568 energy(sigma->0) = -442.96161460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1052519E-01 (-0.3046288E-03)
number of electron 325.9999750 magnetization
augmentation part 8.9379883 magnetization
Broyden mixing:
rms(total) = 0.17480E+01 rms(broyden)= 0.17480E+01
rms(prec ) = 0.18932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
4.6072 2.9512 2.9512 2.5577 2.5577 2.5807 1.9188 1.8452 1.8452 1.6225
1.6225 1.2080 1.2080 0.7866 0.7866 0.7608 0.7608 0.7625 0.7625 0.7961
0.7961 0.5059 0.5059 0.5795 0.5795 0.5083 0.5083 0.5608 0.5608 0.4992
0.1514 0.1365 0.1365 0.3193 0.1736 0.1736 0.2802 0.2080 0.1228 0.0137
0.0108 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37692.13498037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42514447
PAW double counting = 35359.74277434 -34690.45347613
entropy T*S EENTRO = -0.04601358
eigenvalues EBANDS = -2636.33221798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.96615887 eV
energy without entropy = -442.92014529 energy(sigma->0) = -442.95082101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.5504079E-02 (-0.1292250E-04)
number of electron 325.9999750 magnetization
augmentation part 8.9378552 magnetization
Broyden mixing:
rms(total) = 0.17482E+01 rms(broyden)= 0.17482E+01
rms(prec ) = 0.18933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
4.6394 2.9633 2.9633 2.5124 2.5124 2.6014 1.9217 1.8806 1.8806 1.6252
1.6252 1.2176 1.2176 0.8364 0.8364 0.7637 0.7637 0.7559 0.7559 0.7909
0.7909 0.5006 0.5006 0.5810 0.5810 0.5128 0.5128 0.5814 0.5354 0.5119
0.1514 0.3541 0.1652 0.1652 0.2556 0.2556 0.1401 0.1401 0.0343 0.0049
0.0157 0.1184 0.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37692.16954838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42580346
PAW double counting = 35359.53210084 -34690.24278771
entropy T*S EENTRO = -0.04599030
eigenvalues EBANDS = -2636.29284308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.96065479 eV
energy without entropy = -442.91466449 energy(sigma->0) = -442.94532469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.2303644E-01 (-0.5373986E-05)
number of electron 325.9999750 magnetization
augmentation part 8.9376347 magnetization
Broyden mixing:
rms(total) = 0.17460E+01 rms(broyden)= 0.17460E+01
rms(prec ) = 0.18912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9849
4.9435 2.9440 2.9440 2.2876 2.2876 2.5586 2.0601 1.8529 1.8529 1.6249
1.6249 0.8420 0.8420 1.1287 1.1287 0.8918 0.8918 0.7480 0.7480 0.2913
0.2913 0.7836 0.7836 0.5338 0.5338 0.5308 0.5308 0.5981 0.5981 0.6318
0.5627 0.4795 0.4795 0.1945 0.1945 0.1484 0.2392 0.2392 0.2804 0.1059
0.0413 0.0262 0.0168 0.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37692.47404203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42728479
PAW double counting = 35363.29382507 -34694.00636402
entropy T*S EENTRO = -0.04707054
eigenvalues EBANDS = -2635.96386200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.93761835 eV
energy without entropy = -442.89054781 energy(sigma->0) = -442.92192817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3028733E+00 (-0.9359624E-03)
number of electron 325.9999751 magnetization
augmentation part 8.9341314 magnetization
Broyden mixing:
rms(total) = 0.17387E+01 rms(broyden)= 0.17387E+01
rms(prec ) = 0.18841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9273
2.7576 2.8295 2.8295 2.5911 2.5911 1.3625 1.3625 1.5018 1.5018 1.6144
1.6144 0.7842 0.7842 1.0283 1.0283 1.0797 1.0589 1.0589 0.5076 0.5076
0.7837 0.7837 0.3079 0.6373 0.6373 0.5128 0.5128 0.5145 0.4338 0.4338
0.1436 0.1436 0.1956 0.1956 0.2125 0.1249 0.0468 0.0468 0.0257 0.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37695.53519624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42665474
PAW double counting = 35370.26893475 -34700.99288484
entropy T*S EENTRO = -0.04145341
eigenvalues EBANDS = -2632.59341045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.63474507 eV
energy without entropy = -442.59329166 energy(sigma->0) = -442.62092727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3064091E-01 (-0.1166341E-03)
number of electron 325.9999750 magnetization
augmentation part 8.9363994 magnetization
Broyden mixing:
rms(total) = 0.17310E+01 rms(broyden)= 0.17310E+01
rms(prec ) = 0.18765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9298
2.7009 2.7009 2.5063 2.5063 2.0950 2.0950 1.7787 1.7787 1.4445 1.4445
1.4759 1.4759 1.1773 1.1773 1.0044 1.0044 1.0552 0.6411 0.6411 0.7788
0.7788 0.4198 0.4198 0.6138 0.6138 0.5071 0.5071 0.2517 0.5005 0.3920
0.3920 0.3140 0.1878 0.1878 0.1258 0.1258 0.1419 0.1146 0.0251 0.0173
0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37695.15531422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41193090
PAW double counting = 35348.63451588 -34679.35245974
entropy T*S EENTRO = -0.04678141
eigenvalues EBANDS = -2632.98988778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.66538598 eV
energy without entropy = -442.61860457 energy(sigma->0) = -442.64979218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2369282E+00 (-0.7522590E-03)
number of electron 325.9999750 magnetization
augmentation part 8.9394702 magnetization
Broyden mixing:
rms(total) = 0.17385E+01 rms(broyden)= 0.17385E+01
rms(prec ) = 0.18841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9721
2.7595 3.0438 3.0438 2.5179 2.5179 2.3157 2.3157 0.9740 1.6167 1.6167
1.5047 1.5047 0.6063 0.6063 0.9546 0.9546 0.7972 0.7972 1.0917 1.0917
1.0125 0.7907 0.7907 0.2510 0.4539 0.4539 0.6181 0.5617 0.5617 0.5418
0.5418 0.4707 0.2255 0.2255 0.1377 0.1377 0.2031 0.1198 0.0491 0.0261
0.0182 0.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37692.99137821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40198428
PAW double counting = 35353.76721995 -34684.48595484
entropy T*S EENTRO = -0.05289519
eigenvalues EBANDS = -2635.37390053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.90231415 eV
energy without entropy = -442.84941896 energy(sigma->0) = -442.88468242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2753572E+00 (-0.1028793E-02)
number of electron 325.9999750 magnetization
augmentation part 8.9425057 magnetization
Broyden mixing:
rms(total) = 0.17528E+01 rms(broyden)= 0.17528E+01
rms(prec ) = 0.18990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
2.7826 3.0710 3.0710 2.4772 2.4772 2.2620 2.2620 0.9942 1.4992 1.4992
1.5744 1.5744 0.9852 0.9852 1.0893 1.0893 0.7633 0.7633 1.0164 0.4705
0.7971 0.7971 0.4610 0.4610 0.6088 0.6088 0.5966 0.5813 0.5813 0.4508
0.4508 0.1731 0.1731 0.3663 0.2192 0.2192 0.2687 0.0747 0.0747 0.0662
0.0246 0.0170 0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37690.64171264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39687649
PAW double counting = 35371.40484664 -34702.13018101
entropy T*S EENTRO = -0.04903012
eigenvalues EBANDS = -2637.99108107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.17767132 eV
energy without entropy = -443.12864120 energy(sigma->0) = -443.16132795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1938307E-01 (-0.9013192E-04)
number of electron 325.9999750 magnetization
augmentation part 8.9403484 magnetization
Broyden mixing:
rms(total) = 0.17535E+01 rms(broyden)= 0.17535E+01
rms(prec ) = 0.18997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9287
3.1517 3.1517 2.4947 2.4947 2.1418 2.1418 1.7100 1.0198 1.0198 1.5106
1.5106 1.5818 1.5818 0.9834 0.9834 0.8509 0.8509 1.0884 1.0884 1.0765
0.8075 0.8075 0.4980 0.4980 0.6015 0.6015 0.6382 0.5696 0.5696 0.4312
0.4312 0.3573 0.3573 0.1243 0.2152 0.2152 0.1434 0.1434 0.1527 0.1527
0.0690 0.0207 0.0125 0.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37690.76784803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39489073
PAW double counting = 35368.40174748 -34699.12580068
entropy T*S EENTRO = -0.04941942
eigenvalues EBANDS = -2637.84446870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15828825 eV
energy without entropy = -443.10886883 energy(sigma->0) = -443.14181511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.5641927E-01 (-0.3387766E-04)
number of electron 325.9999750 magnetization
augmentation part 8.9390173 magnetization
Broyden mixing:
rms(total) = 0.17530E+01 rms(broyden)= 0.17530E+01
rms(prec ) = 0.18991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
5.0935 3.2837 3.2837 2.5227 2.2556 2.2556 1.7713 1.7713 0.8520 0.8520
1.3030 1.3030 1.0868 1.0868 0.7053 0.7053 0.5644 0.5644 0.7714 0.7714
0.8204 0.8204 0.7572 0.7572 0.2110 0.5284 0.4649 0.4649 0.3241 0.3241
0.1598 0.1598 0.2612 0.2612 0.0947 0.0947 0.1127 0.0137 0.0101 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37691.34551735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39994892
PAW double counting = 35371.60441826 -34702.33088339
entropy T*S EENTRO = -0.05075673
eigenvalues EBANDS = -2637.21168907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10186898 eV
energy without entropy = -443.05111225 energy(sigma->0) = -443.08495007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3893395E+00 (-0.1582848E-02)
number of electron 325.9999751 magnetization
augmentation part 8.9361334 magnetization
Broyden mixing:
rms(total) = 0.17359E+01 rms(broyden)= 0.17359E+01
rms(prec ) = 0.18815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9594
4.1480 3.2159 3.2159 2.5229 2.2789 2.2789 1.7517 1.7517 1.4253 1.4253
0.7739 0.7739 1.1481 1.1481 0.7003 0.7003 0.5650 0.5650 0.8509 0.8509
0.9148 0.7600 0.7600 0.2384 0.2384 0.6563 0.2585 0.2585 0.6054 0.3608
0.3608 0.3465 0.3465 0.4122 0.4122 0.1462 0.1012 0.0210 0.0210 0.0123
0.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37695.05344181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40006280
PAW double counting = 35362.60632418 -34693.33134812
entropy T*S EENTRO = -0.04902955
eigenvalues EBANDS = -2633.11770734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.71252945 eV
energy without entropy = -442.66349990 energy(sigma->0) = -442.69618627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.6673690E-01 (-0.1355803E-03)
number of electron 325.9999750 magnetization
augmentation part 8.9383615 magnetization
Broyden mixing:
rms(total) = 0.17354E+01 rms(broyden)= 0.17354E+01
rms(prec ) = 0.18808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9484
4.0687 3.1356 3.1356 2.5094 2.3106 2.3106 1.7528 1.7528 1.4700 1.4700
1.2287 1.2287 0.7972 0.7972 0.7412 0.7412 0.8023 0.8023 0.8698 0.8698
0.5708 0.5708 0.6519 0.6411 0.6411 0.2637 0.2637 0.3884 0.3884 0.4505
0.4505 0.3532 0.3532 0.3347 0.3347 0.1595 0.0843 0.0492 0.0334 0.0334
0.0117 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37694.36259554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39909175
PAW double counting = 35360.31416316 -34691.03862465
entropy T*S EENTRO = -0.05111908
eigenvalues EBANDS = -2633.87279238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.77926635 eV
energy without entropy = -442.72814727 energy(sigma->0) = -442.76222666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1247853E+00 (-0.1880052E-03)
number of electron 325.9999750 magnetization
augmentation part 8.9383410 magnetization
Broyden mixing:
rms(total) = 0.17376E+01 rms(broyden)= 0.17376E+01
rms(prec ) = 0.18833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
4.1334 3.6428 3.6428 2.3523 2.3125 2.3125 1.9220 1.9220 1.4293 1.4293
1.3734 0.6962 0.6962 0.9687 0.9687 0.7252 0.7252 0.9710 0.9710 0.6925
0.6925 0.8066 0.8066 0.6518 0.6518 0.5624 0.5624 0.3614 0.3614 0.4325
0.4325 0.3716 0.3716 0.2661 0.2661 0.3465 0.1119 0.1439 0.0823 0.0382
0.0150 0.0108 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37693.08845054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40374850
PAW double counting = 35365.31466422 -34696.04263256
entropy T*S EENTRO = -0.05439594
eigenvalues EBANDS = -2635.26959570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.90405164 eV
energy without entropy = -442.84965570 energy(sigma->0) = -442.88591966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.3080416E+00 (-0.8534680E-03)
number of electron 325.9999750 magnetization
augmentation part 8.9413944 magnetization
Broyden mixing:
rms(total) = 0.17386E+01 rms(broyden)= 0.17386E+01
rms(prec ) = 0.18847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
4.1318 3.7347 3.7347 2.3533 2.3266 2.3266 1.9715 1.9715 1.5069 1.3401
1.3401 0.7080 0.7080 0.7468 0.7468 0.9704 0.9704 0.9177 0.9177 0.7301
0.7301 0.8050 0.8050 0.7653 0.7653 0.4044 0.4044 0.5374 0.5374 0.4973
0.4973 0.4841 0.3640 0.3640 0.0969 0.1855 0.1855 0.2518 0.1692 0.0827
0.0455 0.0159 0.0159 0.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37689.54075243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41393642
PAW double counting = 35357.48977242 -34688.22201376
entropy T*S EENTRO = -0.04750663
eigenvalues EBANDS = -2639.13813959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21209320 eV
energy without entropy = -443.16458656 energy(sigma->0) = -443.19625765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.7477462E-01 (-0.1816946E-03)
number of electron 325.9999750 magnetization
augmentation part 8.9368655 magnetization
Broyden mixing:
rms(total) = 0.17332E+01 rms(broyden)= 0.17332E+01
rms(prec ) = 0.18798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9018
2.7878 2.7878 2.7063 2.0816 1.9634 1.6648 1.6648 1.5159 1.5159 0.6718
0.6718 0.9138 0.9138 0.9825 0.9825 1.3232 1.2250 0.9807 0.9807 0.1873
0.7456 0.7456 0.7575 0.6922 0.5080 0.5080 0.6023 0.6023 0.2247 0.2247
0.4775 0.4775 0.4173 0.2698 0.0039 0.0039 0.0510 0.0510 0.1133 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37690.06194993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42566034
PAW double counting = 35342.35749507 -34673.09056018
entropy T*S EENTRO = -0.05263154
eigenvalues EBANDS = -2638.54794272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.13731858 eV
energy without entropy = -443.08468704 energy(sigma->0) = -443.11977473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1223943E+01 (-0.5234190E-01)
number of electron 325.9999754 magnetization
augmentation part 9.0248219 magnetization
Broyden mixing:
rms(total) = 0.11269E+01 rms(broyden)= 0.11256E+01
rms(prec ) = 0.12248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9006
2.8234 2.8234 2.4866 1.9126 1.9126 1.6939 1.6939 1.2731 1.2731 1.5909
1.5909 1.5479 0.6729 0.6729 1.2724 1.0242 1.0242 0.5708 0.5708 0.7849
0.7849 0.7933 0.4673 0.4673 0.6597 0.6597 0.6620 0.5735 0.5735 0.1975
0.1975 0.1460 0.4345 0.3476 0.3476 0.1706 0.0039 0.0039 0.0549 0.0549
0.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37699.83134759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.46464874
PAW double counting = 35116.70625646 -34447.40535689
entropy T*S EENTRO = -0.10117449
eigenvalues EBANDS = -2627.57901251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.91337589 eV
energy without entropy = -441.81220140 energy(sigma->0) = -441.87965106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1502327E+00 (-0.5805090E-02)
number of electron 325.9999753 magnetization
augmentation part 9.0334526 magnetization
Broyden mixing:
rms(total) = 0.12034E+01 rms(broyden)= 0.12033E+01
rms(prec ) = 0.13125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
2.8549 2.8549 2.5002 2.0600 2.0600 1.7303 1.7303 1.2541 1.2541 1.6171
1.6171 0.6933 0.6933 1.0938 1.0938 1.2768 1.2423 0.8300 0.8300 0.5491
0.5491 0.7062 0.7062 0.7098 0.7098 0.4792 0.4792 0.5570 0.5570 0.1843
0.1310 0.1310 0.5056 0.3910 0.3273 0.3273 0.0042 0.0042 0.0415 0.0415
0.1405 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37698.31325354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33386309
PAW double counting = 35015.06918365 -34345.71763088
entropy T*S EENTRO = -0.10326902
eigenvalues EBANDS = -2629.16511228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.06360860 eV
energy without entropy = -441.96033958 energy(sigma->0) = -442.02918559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.5661004E-01 (-0.6281484E-02)
number of electron 325.9999754 magnetization
augmentation part 9.0770395 magnetization
Broyden mixing:
rms(total) = 0.98812E+00 rms(broyden)= 0.98794E+00
rms(prec ) = 0.10756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
2.8728 2.8728 2.5329 2.0455 2.0455 1.6591 1.6591 1.2944 1.2944 1.6430
1.6430 0.9183 0.9183 1.2957 1.2957 1.2442 1.2442 0.8582 0.8582 0.6283
0.6283 0.4381 0.4381 0.7048 0.7048 0.6727 0.6727 0.6628 0.6628 0.4923
0.4923 0.1694 0.1694 0.5161 0.3950 0.1248 0.1968 0.1968 0.0036 0.0036
0.1040 0.1040 0.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37698.62483233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30479653
PAW double counting = 34990.97753148 -34321.61042135
entropy T*S EENTRO = -0.10350335
eigenvalues EBANDS = -2628.78317992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.00699856 eV
energy without entropy = -441.90349521 energy(sigma->0) = -441.97249744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.5180445E-01 (-0.2345389E-01)
number of electron 325.9999757 magnetization
augmentation part 9.1550584 magnetization
Broyden mixing:
rms(total) = 0.52161E+00 rms(broyden)= 0.51934E+00
rms(prec ) = 0.56407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9113
2.9315 2.9315 2.5406 2.0495 1.3660 1.3660 1.4897 1.4897 1.7858 1.5750
1.5750 1.6095 1.6095 0.5720 0.5720 1.2056 0.9266 0.9266 1.0703 0.5353
0.5353 0.8429 0.8429 0.6747 0.6747 0.8146 0.7047 0.7047 0.2714 0.2714
0.1598 0.4326 0.4326 0.1573 0.1573 0.0037 0.0037 0.0974 0.0974 0.0301
0.5364 0.5364 0.4586 0.5268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.26112434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25115402
PAW double counting = 34979.61285307 -34310.23214045
entropy T*S EENTRO = -0.08302846
eigenvalues EBANDS = -2627.07551833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.95519411 eV
energy without entropy = -441.87216566 energy(sigma->0) = -441.92751796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.8095520E-01 (-0.1583939E-02)
number of electron 325.9999758 magnetization
augmentation part 9.1757048 magnetization
Broyden mixing:
rms(total) = 0.39132E+00 rms(broyden)= 0.39063E+00
rms(prec ) = 0.42418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9174
2.9738 1.2699 2.3929 2.3929 2.0993 1.1064 1.1064 1.4009 1.4009 1.5830
1.5830 1.5524 1.5524 1.1548 1.1548 1.1059 1.1059 1.1731 1.1731 0.6765
0.6765 0.3649 0.3649 0.1678 0.4423 0.4423 0.6543 0.6543 0.4824 0.4824
0.4947 0.4703 0.4703 0.0015 0.0210 0.0210 0.0773 0.0773 0.1015 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37701.19270168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20239758
PAW double counting = 34989.57738119 -34320.20795638
entropy T*S EENTRO = -0.07179056
eigenvalues EBANDS = -2626.17608984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03614932 eV
energy without entropy = -441.96435875 energy(sigma->0) = -442.01221913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1526336E+00 (-0.4441376E-01)
number of electron 325.9999754 magnetization
augmentation part 9.0867891 magnetization
Broyden mixing:
rms(total) = 0.10294E+01 rms(broyden)= 0.10280E+01
rms(prec ) = 0.11211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9328
2.6221 2.3858 2.3858 1.3849 2.0805 2.0805 1.6314 1.6314 1.2725 1.2725
1.2452 1.2452 1.5969 1.3996 1.3032 1.3032 1.1873 1.1873 1.0890 0.7703
0.7703 0.5864 0.5864 0.4040 0.4040 0.6503 0.1403 0.3940 0.3940 0.1554
0.1554 0.0175 0.0175 0.0018 0.1467 0.1467 0.5832 0.3499 0.2779 0.5022
0.4858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37699.65795637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16804656
PAW double counting = 35070.34264807 -34400.98828196
entropy T*S EENTRO = -0.10850028
eigenvalues EBANDS = -2627.77734930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.18878290 eV
energy without entropy = -442.08028262 energy(sigma->0) = -442.15261614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1730299E+00 (-0.2664847E-01)
number of electron 325.9999757 magnetization
augmentation part 9.1342093 magnetization
Broyden mixing:
rms(total) = 0.60038E+00 rms(broyden)= 0.59949E+00
rms(prec ) = 0.64988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
2.4240 2.4240 2.4291 1.5811 1.5811 2.0985 2.0985 1.7547 1.7547 1.3156
1.3156 1.5912 0.6596 1.4839 0.8047 0.8047 1.0824 1.0824 1.0889 1.0889
1.0912 0.5786 0.5786 0.6702 0.6702 0.6865 0.6865 0.1450 0.5519 0.3988
0.3988 0.0126 0.0126 0.0017 0.1239 0.1239 0.3340 0.3340 0.1380 0.2071
0.3637 0.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37699.84607620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20425748
PAW double counting = 35077.23483163 -34407.86711335
entropy T*S EENTRO = -0.08799125
eigenvalues EBANDS = -2627.48627169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01575301 eV
energy without entropy = -441.92776176 energy(sigma->0) = -441.98642259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4835956E-01 (-0.3347725E-03)
number of electron 325.9999757 magnetization
augmentation part 9.1364089 magnetization
Broyden mixing:
rms(total) = 0.62935E+00 rms(broyden)= 0.62935E+00
rms(prec ) = 0.68327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
2.1743 2.1743 2.6282 2.4988 2.4988 2.1526 1.9538 0.6680 1.6158 1.6158
1.2882 1.2882 1.5909 0.9531 0.9531 1.2747 1.1353 1.1353 1.0708 1.0708
1.0904 0.7647 0.7647 0.6553 0.6553 0.2076 0.2076 0.5019 0.5019 0.0617
0.0014 0.0395 0.0395 0.1236 0.1236 0.3098 0.3098 0.3930 0.3930 0.5779
0.4001 0.4001 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37699.95946032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17557507
PAW double counting = 35065.24210363 -34395.87225159
entropy T*S EENTRO = -0.09089547
eigenvalues EBANDS = -2627.39179427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.06411257 eV
energy without entropy = -441.97321710 energy(sigma->0) = -442.03381408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.2185991E-01 (-0.3266786E-02)
number of electron 325.9999758 magnetization
augmentation part 9.1721475 magnetization
Broyden mixing:
rms(total) = 0.43913E+00 rms(broyden)= 0.43872E+00
rms(prec ) = 0.47555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9573
3.0080 2.5128 2.5128 2.1355 2.1355 2.0391 2.0391 1.6068 1.6068 1.7555
1.7555 1.2787 1.2787 0.5439 0.5439 0.8316 0.8316 1.1940 1.0870 1.0870
0.9258 0.9258 0.9688 0.9688 0.7442 0.7442 0.5690 0.5690 0.0902 0.1660
0.1660 0.3958 0.3958 0.4501 0.4501 0.0011 0.0167 0.1356 0.1356 0.0861
0.1815 0.3986 0.3986 0.4541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.78570223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16530288
PAW double counting = 35048.59387744 -34379.22407029
entropy T*S EENTRO = -0.07513068
eigenvalues EBANDS = -2626.54914016
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04225266 eV
energy without entropy = -441.96712198 energy(sigma->0) = -442.01720910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1709817E-01 (-0.1144469E-02)
number of electron 325.9999758 magnetization
augmentation part 9.1928503 magnetization
Broyden mixing:
rms(total) = 0.31394E+00 rms(broyden)= 0.31356E+00
rms(prec ) = 0.33906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
3.1851 2.3748 2.3748 1.3329 1.9507 1.9507 1.9623 1.9623 1.4532 1.4532
1.5121 1.5121 1.2451 1.2451 1.0193 0.6637 0.6637 0.3019 0.8518 0.8518
0.7814 0.7814 0.3943 0.3943 0.7359 0.7359 0.7034 0.5841 0.5841 0.4413
0.4413 0.4824 0.0707 0.2369 0.2369 0.0014 0.0767 0.0767 0.0244 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37701.45394335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15099095
PAW double counting = 35044.03629401 -34374.66538046
entropy T*S EENTRO = -0.06178678
eigenvalues EBANDS = -2625.89813560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.05935083 eV
energy without entropy = -441.99756406 energy(sigma->0) = -442.03875524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1090039E-01 (-0.1747873E-02)
number of electron 325.9999759 magnetization
augmentation part 9.2170256 magnetization
Broyden mixing:
rms(total) = 0.14989E+00 rms(broyden)= 0.14866E+00
rms(prec ) = 0.15774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9328
3.1003 1.5466 2.3702 2.3702 1.8939 1.8939 1.9764 1.9764 1.5425 1.5425
1.0169 1.0169 1.2966 1.2966 0.5835 0.5835 0.6596 0.6596 0.2310 1.0218
0.5825 0.5825 0.8739 0.8739 0.7772 0.7772 0.7369 0.7369 0.0517 0.0015
0.0130 0.0662 0.1760 0.1760 0.6554 0.5175 0.5175 0.3171 0.3171 0.4573
0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37702.18929528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13600881
PAW double counting = 35036.70379156 -34367.32858924
entropy T*S EENTRO = -0.03635153
eigenvalues EBANDS = -2625.18842592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.07025122 eV
energy without entropy = -442.03389969 energy(sigma->0) = -442.05813404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2270629E-01 (-0.1277594E-03)
number of electron 325.9999759 magnetization
augmentation part 9.2121728 magnetization
Broyden mixing:
rms(total) = 0.17846E+00 rms(broyden)= 0.17845E+00
rms(prec ) = 0.19013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9529
3.0668 1.5679 2.3397 2.3397 1.9624 1.9624 1.9993 1.9993 1.2511 1.2511
1.5360 1.5360 1.1122 1.1122 1.2885 1.2885 0.4093 0.4093 0.6326 0.6326
1.0455 0.8778 0.8778 0.8067 0.8067 0.2092 0.7113 0.7113 0.6816 0.6816
0.5015 0.5015 0.4092 0.4092 0.4203 0.2436 0.2436 0.0468 0.0003 0.0528
0.0528 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37702.21063595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12893590
PAW double counting = 35036.52031028 -34367.14791717
entropy T*S EENTRO = -0.04067999
eigenvalues EBANDS = -2625.17558096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.09295751 eV
energy without entropy = -442.05227751 energy(sigma->0) = -442.07939751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4577235E-03 (-0.2738389E-04)
number of electron 325.9999759 magnetization
augmentation part 9.2086015 magnetization
Broyden mixing:
rms(total) = 0.19201E+00 rms(broyden)= 0.19200E+00
rms(prec ) = 0.20490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
3.1063 1.5597 2.2778 2.2778 1.9316 1.9316 2.0370 2.0370 1.2320 1.2320
1.6456 1.2408 1.2408 1.4933 0.7501 0.7501 1.1683 1.1683 1.1648 0.4843
0.4843 0.8711 0.8711 0.7847 0.7847 0.5714 0.5714 0.1202 0.7278 0.7278
0.6448 0.6448 0.0525 0.4083 0.4083 0.0018 0.0274 0.0823 0.2274 0.2274
0.1965 0.5656 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37702.46510705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13824570
PAW double counting = 35044.31645253 -34374.95029396
entropy T*S EENTRO = -0.04240686
eigenvalues EBANDS = -2624.92291598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.09341523 eV
energy without entropy = -442.05100838 energy(sigma->0) = -442.07927961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2120543E-02 (-0.2489557E-04)
number of electron 325.9999759 magnetization
augmentation part 9.2116895 magnetization
Broyden mixing:
rms(total) = 0.18034E+00 rms(broyden)= 0.18034E+00
rms(prec ) = 0.19216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
3.1074 1.0842 1.0842 2.1964 2.1964 2.0491 2.0491 1.3747 1.3747 1.7326
1.7326 1.4141 1.4141 1.6657 1.3830 1.2677 1.1771 1.1771 0.7065 0.7065
0.9068 0.9068 0.3832 0.3832 0.5433 0.5433 0.8441 0.8441 0.7100 0.7100
0.6716 0.6217 0.6217 0.5189 0.3970 0.3970 0.0605 0.2994 0.2515 0.1301
0.1301 0.0021 0.0428 0.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37702.72913209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14685156
PAW double counting = 35044.94891501 -34375.58609062
entropy T*S EENTRO = -0.04071068
eigenvalues EBANDS = -2624.66373826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.09129469 eV
energy without entropy = -442.05058401 energy(sigma->0) = -442.07772446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1058797E-02 (-0.1085632E-04)
number of electron 325.9999759 magnetization
augmentation part 9.2112940 magnetization
Broyden mixing:
rms(total) = 0.18690E+00 rms(broyden)= 0.18690E+00
rms(prec ) = 0.19923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9469
2.9483 2.2481 2.2481 2.1375 1.1573 1.1573 1.7566 1.7566 1.7393 1.7393
1.7476 1.2019 1.2019 0.5437 0.5437 1.2002 1.2002 1.1600 0.7640 0.7640
1.0377 0.7917 0.7656 0.7656 0.6432 0.6432 0.5904 0.5904 0.5925 0.5925
0.4112 0.4112 0.2073 0.2073 0.0408 0.0563 0.0563 0.0000 0.1467 0.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37702.82696967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15158355
PAW double counting = 35043.34692001 -34373.98500120
entropy T*S EENTRO = -0.04156946
eigenvalues EBANDS = -2624.56992709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.09235349 eV
energy without entropy = -442.05078402 energy(sigma->0) = -442.07849700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1283895E-01 (-0.2268441E-02)
number of electron 325.9999758 magnetization
augmentation part 9.1837053 magnetization
Broyden mixing:
rms(total) = 0.37536E+00 rms(broyden)= 0.37490E+00
rms(prec ) = 0.40493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9721
3.0135 2.3072 2.3072 2.2791 2.1108 2.1108 1.4271 1.4271 1.7283 1.7283
1.6733 1.1969 1.1969 0.4404 0.4404 1.2597 1.2597 1.1512 0.3285 0.3285
0.8151 0.8151 1.0116 0.5735 0.5735 0.6582 0.6582 0.0110 0.0110 0.0001
0.0718 0.1461 0.3305 0.3305 0.8083 0.7050 0.7050 0.3907 0.3907 0.5677
0.5677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37702.33142876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17343716
PAW double counting = 35055.86099303 -34386.51170750
entropy T*S EENTRO = -0.06637177
eigenvalues EBANDS = -2625.06272498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.10519243 eV
energy without entropy = -442.03882067 energy(sigma->0) = -442.08306851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1926531E-01 (-0.8083066E-04)
number of electron 325.9999758 magnetization
augmentation part 9.1799177 magnetization
Broyden mixing:
rms(total) = 0.39648E+00 rms(broyden)= 0.39644E+00
rms(prec ) = 0.42860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9724
2.9443 2.4420 2.4420 2.3297 2.3297 2.1058 1.8027 1.8027 1.4222 1.4222
0.8160 1.5953 1.2069 1.2069 1.2329 1.2329 1.1563 0.7948 0.7948 0.4045
0.4045 0.8096 0.8096 0.8724 0.8724 0.5431 0.5431 0.7097 0.7097 0.1290
0.1290 0.6073 0.5167 0.3901 0.3901 0.3528 0.0004 0.0046 0.0414 0.1366
0.1366 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37702.18884505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19236649
PAW double counting = 35058.32576679 -34388.97781064
entropy T*S EENTRO = -0.06909909
eigenvalues EBANDS = -2625.20091600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.08592712 eV
energy without entropy = -442.01682803 energy(sigma->0) = -442.06289409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1077292E-02 (-0.4353064E-03)
number of electron 325.9999757 magnetization
augmentation part 9.1665629 magnetization
Broyden mixing:
rms(total) = 0.47470E+00 rms(broyden)= 0.47462E+00
rms(prec ) = 0.51420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
2.9870 2.9870 2.8816 2.3196 2.3196 1.8564 1.8564 1.4161 1.4161 2.0781
1.8434 1.2455 1.2455 0.4261 0.4261 1.1980 1.1980 1.0338 1.0338 1.1418
1.0566 0.7446 0.7446 0.4270 0.4270 0.7680 0.7680 0.5380 0.5380 0.6957
0.6957 0.5462 0.5462 0.3637 0.3637 0.0116 0.0004 0.0137 0.1449 0.0715
0.2849 0.4051 0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37701.83042628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20670537
PAW double counting = 35068.95723055 -34399.61325237
entropy T*S EENTRO = -0.07745581
eigenvalues EBANDS = -2625.56241625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.08700441 eV
energy without entropy = -442.00954860 energy(sigma->0) = -442.06118581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.8487379E-03 (-0.5418273E-03)
number of electron 325.9999757 magnetization
augmentation part 9.1523775 magnetization
Broyden mixing:
rms(total) = 0.55801E+00 rms(broyden)= 0.55793E+00
rms(prec ) = 0.60555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0198
2.7870 2.7870 2.8696 1.5147 1.5147 2.3058 2.3058 1.9633 1.9633 2.0580
0.8341 1.8617 1.4450 1.4450 1.1634 1.1634 0.9135 0.9135 1.1806 0.2317
1.0623 0.9334 0.9334 0.3301 0.3301 0.5734 0.5734 0.7770 0.7770 0.7840
0.6198 0.6198 0.6474 0.6474 0.0653 0.0143 0.0004 0.3340 0.3340 0.0858
0.1451 0.3042 0.3804 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37701.31039091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22419665
PAW double counting = 35080.11028087 -34410.77103082
entropy T*S EENTRO = -0.08601386
eigenvalues EBANDS = -2626.08580799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.08615567 eV
energy without entropy = -442.00014181 energy(sigma->0) = -442.05748439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3243641E-02 (-0.4046432E-03)
number of electron 325.9999757 magnetization
augmentation part 9.1387050 magnetization
Broyden mixing:
rms(total) = 0.62756E+00 rms(broyden)= 0.62751E+00
rms(prec ) = 0.68212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
2.8233 2.8233 2.5262 2.1598 2.1598 2.0796 2.0796 1.5314 1.5314 1.6568
1.6568 1.6666 1.6666 1.3651 0.7112 0.7112 0.9930 0.9930 0.9845 0.8990
0.8990 0.4297 0.4297 0.7580 0.7580 0.5776 0.5776 0.1307 0.1307 0.0146
0.0107 0.0583 0.1337 0.1694 0.6216 0.6216 0.3988 0.3988 0.4296 0.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.77938443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23523103
PAW double counting = 35089.68216064 -34420.34467623
entropy T*S EENTRO = -0.09338388
eigenvalues EBANDS = -2626.61546954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.08291203 eV
energy without entropy = -441.98952816 energy(sigma->0) = -442.05178407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1245214E-01 (-0.1962075E-02)
number of electron 325.9999756 magnetization
augmentation part 9.1163283 magnetization
Broyden mixing:
rms(total) = 0.76832E+00 rms(broyden)= 0.76818E+00
rms(prec ) = 0.83682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
2.7216 2.7216 2.5269 2.2328 2.2328 2.1301 1.5822 1.5822 1.7841 1.7841
1.7662 1.7662 1.6262 0.6519 0.6519 1.2818 0.9998 0.9998 0.5934 0.5934
0.9914 0.9914 0.9071 0.1203 0.1203 0.5877 0.5877 0.0074 0.0117 0.0616
0.1268 0.1870 0.7407 0.7407 0.4037 0.4037 0.5275 0.5275 0.4369 0.6292
0.6292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.22913065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24466022
PAW double counting = 35089.57032886 -34420.23605658
entropy T*S EENTRO = -0.10419886
eigenvalues EBANDS = -2627.17357753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.09536418 eV
energy without entropy = -441.99116531 energy(sigma->0) = -442.06063122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.3534551E-01 (-0.5363883E-03)
number of electron 325.9999756 magnetization
augmentation part 9.1246160 magnetization
Broyden mixing:
rms(total) = 0.70000E+00 rms(broyden)= 0.69999E+00
rms(prec ) = 0.76225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0198
2.6513 2.6513 2.6258 2.0659 2.0659 1.8684 1.8684 1.5715 1.5715 2.0763
1.7894 1.7894 1.6809 1.0935 1.0935 0.6665 0.6665 1.2869 1.0311 1.0311
0.8930 0.8930 0.0824 0.9072 0.0010 0.0618 0.0618 0.1582 0.1582 0.1100
0.1917 0.5623 0.5623 0.7485 0.7485 0.4042 0.4042 0.5344 0.5344 0.4519
0.6089 0.6089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.25435903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24903515
PAW double counting = 35081.54353678 -34412.20322525
entropy T*S EENTRO = -0.10096960
eigenvalues EBANDS = -2627.12664712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.06001867 eV
energy without entropy = -441.95904907 energy(sigma->0) = -442.02636213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1124229E-01 (-0.9428161E-04)
number of electron 325.9999756 magnetization
augmentation part 9.1214542 magnetization
Broyden mixing:
rms(total) = 0.72875E+00 rms(broyden)= 0.72874E+00
rms(prec ) = 0.79392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0174
2.5188 2.5188 2.5942 1.8808 1.8808 2.1297 2.1297 2.1011 2.1011 1.5446
1.5446 1.5691 1.5691 0.7897 0.7897 1.0689 1.0689 1.1833 1.1833 0.9097
0.9097 0.5967 0.5967 0.8706 0.8706 0.8105 0.8105 0.0118 0.0085 0.1936
0.1936 0.0794 0.1690 0.1690 0.2157 0.4189 0.4189 0.5600 0.5600 0.4843
0.4843 0.6200 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.06156892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24400498
PAW double counting = 35077.71300464 -34408.37161281
entropy T*S EENTRO = -0.10319697
eigenvalues EBANDS = -2627.32450226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.07126096 eV
energy without entropy = -441.96806399 energy(sigma->0) = -442.03686197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.8843090E-02 (-0.1113369E-03)
number of electron 325.9999756 magnetization
augmentation part 9.1261372 magnetization
Broyden mixing:
rms(total) = 0.69678E+00 rms(broyden)= 0.69678E+00
rms(prec ) = 0.75899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
2.7556 2.7556 2.6725 2.2873 2.2873 1.8277 1.8277 1.5200 1.5200 1.7728
1.7728 1.4043 1.4043 1.6485 1.6485 1.3464 0.6484 0.6484 1.0605 1.0605
0.8911 0.8911 0.1448 0.8574 0.8574 0.7565 0.7565 0.0016 0.1402 0.1402
0.0737 0.0737 0.1323 0.1655 0.8446 0.4243 0.4243 0.5902 0.5902 0.4791
0.4791 0.6501 0.5823 0.5823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.00723281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23882975
PAW double counting = 35070.07677542 -34400.73113903
entropy T*S EENTRO = -0.10162608
eigenvalues EBANDS = -2627.37063550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.06241787 eV
energy without entropy = -441.96079179 energy(sigma->0) = -442.02854251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.4898025E-02 (-0.4820064E-05)
number of electron 325.9999756 magnetization
augmentation part 9.1263129 magnetization
Broyden mixing:
rms(total) = 0.69917E+00 rms(broyden)= 0.69917E+00
rms(prec ) = 0.76174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9950
2.6632 1.7745 1.7745 2.1024 1.9074 1.9074 1.6793 1.6793 1.6820 1.6820
1.8717 1.8717 1.4375 0.2929 1.3041 1.0494 1.0494 0.8586 0.8586 1.0746
0.9325 0.9325 0.2324 0.2324 0.0014 0.0826 0.1621 0.1621 0.8491 0.7601
0.7601 0.2067 0.4884 0.4884 0.5637 0.5637 0.2921 0.5602 0.5602 0.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37699.83810108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23037835
PAW double counting = 35063.53420780 -34394.18535770
entropy T*S EENTRO = -0.10216664
eigenvalues EBANDS = -2627.53888700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.06731589 eV
energy without entropy = -441.96514925 energy(sigma->0) = -442.03326035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.1195384E+00 (-0.2334550E-01)
number of electron 325.9999753 magnetization
augmentation part 9.0474543 magnetization
Broyden mixing:
rms(total) = 0.11578E+01 rms(broyden)= 0.11571E+01
rms(prec ) = 0.12634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9985
2.2585 2.0790 2.0790 1.8850 1.8850 1.9846 1.9846 1.5839 1.5839 1.6810
1.6810 1.5843 1.5551 1.5551 1.3805 0.8820 0.8820 1.0415 1.0415 0.9320
0.9320 0.9997 0.1306 0.2407 0.2407 0.6238 0.6238 0.0003 0.0374 0.7842
0.7842 0.1173 0.2259 0.2259 0.5619 0.5619 0.3641 0.3641 0.5915 0.4941
0.4941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37699.56358903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28471275
PAW double counting = 35160.98846106 -34491.68951269
entropy T*S EENTRO = -0.11324369
eigenvalues EBANDS = -2627.92629303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.18685425 eV
energy without entropy = -442.07361056 energy(sigma->0) = -442.14910636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1156221E+00 (-0.1760140E-02)
number of electron 325.9999754 magnetization
augmentation part 9.0669380 magnetization
Broyden mixing:
rms(total) = 0.10221E+01 rms(broyden)= 0.10221E+01
rms(prec ) = 0.11147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9850
2.0022 2.0022 2.1334 2.1334 2.1525 2.1525 1.4513 1.4513 1.7575 1.7575
1.5007 1.5007 1.5485 1.5485 1.4165 1.1457 1.1457 0.8534 0.8534 1.0043
1.0043 0.1131 0.2445 0.2445 0.6984 0.6984 0.0059 0.0059 0.8944 0.8106
0.8106 0.1212 0.2503 0.2503 0.5865 0.5865 0.2411 0.2975 0.4783 0.4783
0.5720 0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.24783348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32677239
PAW double counting = 35170.26010770 -34500.95883378
entropy T*S EENTRO = -0.11137894
eigenvalues EBANDS = -2627.17267640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.07123214 eV
energy without entropy = -441.95985320 energy(sigma->0) = -442.03410583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.6761164E-01 (-0.1074340E-01)
number of electron 325.9999756 magnetization
augmentation part 9.1197205 magnetization
Broyden mixing:
rms(total) = 0.70505E+00 rms(broyden)= 0.70445E+00
rms(prec ) = 0.76757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9835
1.9245 1.9245 2.1200 2.1200 2.1594 2.1594 1.4564 1.4564 1.8628 1.8628
1.6125 1.6125 1.4734 1.4734 1.4267 1.1377 1.1377 0.7816 0.7816 1.0910
1.0910 0.9956 0.6970 0.6970 0.8250 0.8250 0.2259 0.2259 0.0959 0.4213
0.4213 0.6211 0.6211 0.0003 0.0552 0.1080 0.6317 0.4835 0.4835 0.4002
0.2712 0.2712 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.83625409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28958645
PAW double counting = 35133.36108839 -34464.03840182
entropy T*S EENTRO = -0.10111953
eigenvalues EBANDS = -2626.51113028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.00362050 eV
energy without entropy = -441.90250097 energy(sigma->0) = -441.96991399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.6167681E-01 (-0.3016870E-03)
number of electron 325.9999756 magnetization
augmentation part 9.1195505 magnetization
Broyden mixing:
rms(total) = 0.73531E+00 rms(broyden)= 0.73529E+00
rms(prec ) = 0.80152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0209
2.5252 2.0094 2.0094 2.2452 2.2452 2.1300 1.4461 1.4461 1.8156 1.8156
1.8633 1.8633 1.5594 1.3652 1.3652 1.1858 1.1858 0.8288 0.8288 1.0743
1.0743 1.1094 0.7557 0.7557 0.2516 0.2516 0.0504 0.0004 0.8579 0.8579
0.0737 0.7966 0.5529 0.5529 0.6139 0.6139 0.6344 0.1452 0.4800 0.4800
0.2931 0.2931 0.4069 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37700.82691799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26114352
PAW double counting = 35130.83991173 -34461.52125721
entropy T*S EENTRO = -0.10336993
eigenvalues EBANDS = -2626.54741781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.06529731 eV
energy without entropy = -441.96192738 energy(sigma->0) = -442.03084067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4386247E-02 (-0.4035331E-03)
number of electron 325.9999756 magnetization
augmentation part 9.1279257 magnetization
Broyden mixing:
rms(total) = 0.67410E+00 rms(broyden)= 0.67407E+00
rms(prec ) = 0.73441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
2.6261 2.3105 2.3105 1.9314 1.9314 2.1538 2.1538 2.1133 1.3909 1.3909
0.4003 1.7202 1.4559 1.4559 1.3268 1.3268 0.8767 0.8767 0.9730 0.9730
0.3695 0.3695 1.0519 0.0095 0.0105 0.0764 0.1540 0.8705 0.8705 0.7826
0.7826 0.6691 0.6691 0.4101 0.4101 0.4282 0.5835 0.5835 0.5642 0.5642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37701.51545442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26847392
PAW double counting = 35140.15003770 -34470.83718529
entropy T*S EENTRO = -0.09950876
eigenvalues EBANDS = -2625.85988460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.06091106 eV
energy without entropy = -441.96140230 energy(sigma->0) = -442.02774148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.6039044E-01 (-0.6627194E-02)
number of electron 325.9999755 magnetization
augmentation part 9.0934576 magnetization
Broyden mixing:
rms(total) = 0.91656E+00 rms(broyden)= 0.91635E+00
rms(prec ) = 0.99887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
2.6276 2.0596 2.0596 2.2211 2.2211 2.1584 2.1584 2.1207 1.4159 1.4159
1.7324 1.7324 1.5166 1.3824 1.3824 0.3315 0.9198 0.9198 0.9673 0.9673
0.4019 0.4019 0.0351 0.0018 0.0743 1.0376 0.7785 0.7785 0.1529 0.8093
0.8093 0.8724 0.8724 0.3682 0.3682 0.3820 0.5956 0.5956 0.5762 0.5762
0.5504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37701.96304204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29072550
PAW double counting = 35197.52318831 -34528.23408186
entropy T*S EENTRO = -0.10948127
eigenvalues EBANDS = -2625.46122053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.12130151 eV
energy without entropy = -442.01182023 energy(sigma->0) = -442.08480775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) : 0.7744893E-01 (-0.5092809E-02)
number of electron 325.9999756 magnetization
augmentation part 9.1185733 magnetization
Broyden mixing:
rms(total) = 0.71115E+00 rms(broyden)= 0.71099E+00
rms(prec ) = 0.77436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
2.6652 2.1992 2.1992 2.1075 2.1075 2.1972 2.1972 2.1970 1.9711 1.9711
1.3805 1.3805 0.4813 1.3881 1.3881 1.4405 0.9557 0.9557 0.9460 0.9460
1.0544 1.0544 0.4512 0.4512 0.0008 0.0256 0.0757 0.7480 0.7480 0.1822
0.8206 0.8206 0.3626 0.3626 0.6343 0.6343 0.5097 0.5097 0.4665 0.5981
0.5981 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37702.37413877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28968531
PAW double counting = 35174.71366130 -34505.40779863
entropy T*S EENTRO = -0.10192584
eigenvalues EBANDS = -2624.99594633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04385258 eV
energy without entropy = -441.94192674 energy(sigma->0) = -442.00987730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8594895E-02 (-0.4497238E-02)
number of electron 325.9999757 magnetization
augmentation part 9.1539224 magnetization
Broyden mixing:
rms(total) = 0.48172E+00 rms(broyden)= 0.48115E+00
rms(prec ) = 0.52351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
2.6653 2.3428 2.3428 2.2875 2.2875 2.1622 2.1298 2.1298 1.9548 1.9548
1.3585 1.3585 0.4505 1.3967 1.3967 1.3582 1.0862 1.0862 0.9382 0.9382
0.0093 0.0093 0.3747 0.3747 0.0830 1.0706 1.0706 0.1658 0.7895 0.7895
0.8622 0.8622 0.8036 0.8036 0.4038 0.4038 0.5970 0.5970 0.4453 0.4453
0.6021 0.6021 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37702.85612305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25034484
PAW double counting = 35152.62552648 -34483.30227412
entropy T*S EENTRO = -0.08458492
eigenvalues EBANDS = -2624.50075729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.03525768 eV
energy without entropy = -441.95067276 energy(sigma->0) = -442.00706271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2001373E-01 (-0.2213656E-02)
number of electron 325.9999758 magnetization
augmentation part 9.1868767 magnetization
Broyden mixing:
rms(total) = 0.28736E+00 rms(broyden)= 0.28649E+00
rms(prec ) = 0.31110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0900
2.7307 2.5423 2.5423 2.2263 2.2263 2.1601 2.0840 2.0840 1.9499 1.9499
1.4080 1.4080 0.4385 1.4621 1.4621 1.3638 1.1444 1.1444 0.9160 0.9160
0.3798 0.3798 1.0220 1.0220 1.1153 0.0181 0.0063 1.0143 0.7933 0.7933
0.0864 0.1598 0.8055 0.8055 0.4063 0.4063 0.3697 0.4292 0.5985 0.5985
0.6289 0.6289 0.6672 0.6672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37703.45353740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21187529
PAW double counting = 35134.74870468 -34465.41446494
entropy T*S EENTRO = -0.06323003
eigenvalues EBANDS = -2623.91722940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.05527141 eV
energy without entropy = -441.99204138 energy(sigma->0) = -442.03419473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2363683E-01 (-0.1748741E-02)
number of electron 325.9999759 magnetization
augmentation part 9.2146907 magnetization
Broyden mixing:
rms(total) = 0.11244E+00 rms(broyden)= 0.11052E+00
rms(prec ) = 0.11937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
2.9652 2.1802 2.1802 2.4756 2.4756 2.3581 2.3581 0.4911 2.1312 1.4893
1.4893 1.6410 1.6410 1.5239 1.5239 0.9471 0.9471 1.1464 1.1464 0.0357
0.0035 0.0623 0.2036 0.2036 0.9999 0.9999 0.9962 0.6921 0.6921 0.3218
0.4936 0.4936 0.4391 0.4391 0.7447 0.7447 0.7302 0.7302 0.6837 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37704.05117131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18089860
PAW double counting = 35129.50843655 -34460.16502281
entropy T*S EENTRO = -0.03775499
eigenvalues EBANDS = -2623.34690466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.07890824 eV
energy without entropy = -442.04115325 energy(sigma->0) = -442.06632324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2264055E-01 (-0.9986577E-04)
number of electron 325.9999759 magnetization
augmentation part 9.2100603 magnetization
Broyden mixing:
rms(total) = 0.11172E+00 rms(broyden)= 0.11164E+00
rms(prec ) = 0.12070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
3.3804 2.5379 2.5379 1.9701 1.9701 2.3284 2.1925 2.1925 1.8326 1.8326
0.3778 1.6497 1.6497 1.2639 1.2639 1.3071 1.3071 0.9662 0.9662 0.0486
0.0242 0.0554 1.0132 0.9830 0.9830 0.4165 0.4165 0.3165 0.3165 0.2606
0.7035 0.7035 0.7881 0.7881 0.4040 0.7506 0.5647 0.5647 0.6580 0.6580
0.5916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37704.04704501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17549807
PAW double counting = 35143.80226335 -34474.46375055
entropy T*S EENTRO = -0.03811392
eigenvalues EBANDS = -2623.36301111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.10154879 eV
energy without entropy = -442.06343487 energy(sigma->0) = -442.08884415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2513147E-02 (-0.2514097E-03)
number of electron 325.9999759 magnetization
augmentation part 9.2172414 magnetization
Broyden mixing:
rms(total) = 0.66816E-01 rms(broyden)= 0.66594E-01
rms(prec ) = 0.71819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
3.4573 2.5914 2.5914 1.8246 1.8246 2.3432 2.1720 2.1720 1.8807 1.8807
0.3832 1.6060 1.6060 1.5127 1.5127 1.2038 1.2038 1.0608 1.0608 0.9027
0.9027 0.0532 0.0412 0.0412 1.0200 1.0200 1.0095 0.2762 0.2762 0.2176
0.6884 0.6884 0.7432 0.7432 0.3144 0.7550 0.6772 0.6772 0.5711 0.5711
0.4079 0.4493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37704.41582529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18195787
PAW double counting = 35153.39414917 -34484.06154527
entropy T*S EENTRO = -0.03100634
eigenvalues EBANDS = -2623.00440246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.10406193 eV
energy without entropy = -442.07305560 energy(sigma->0) = -442.09372649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3152991E-02 (-0.5702082E-04)
number of electron 325.9999759 magnetization
augmentation part 9.2209594 magnetization
Broyden mixing:
rms(total) = 0.42647E-01 rms(broyden)= 0.42484E-01
rms(prec ) = 0.45784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
3.5073 2.6432 2.4709 2.4709 1.7554 1.7554 2.3314 2.1331 2.1331 1.8286
1.8286 1.7157 1.7157 0.3947 1.4720 1.1603 1.1603 1.2818 1.2818 0.9493
0.9493 0.0571 1.0406 1.0406 0.0107 0.0610 0.9533 0.2789 0.2789 0.4580
0.4580 0.2686 0.6579 0.6579 0.7355 0.7355 0.4132 0.7557 0.7029 0.7029
0.5369 0.5369 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37704.42708609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17784451
PAW double counting = 35146.05607123 -34476.72068558
entropy T*S EENTRO = -0.02651976
eigenvalues EBANDS = -2622.99944962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.10721493 eV
energy without entropy = -442.08069516 energy(sigma->0) = -442.09837501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1452646E-02 (-0.2073249E-04)
number of electron 325.9999759 magnetization
augmentation part 9.2199979 magnetization
Broyden mixing:
rms(total) = 0.35546E-01 rms(broyden)= 0.35513E-01
rms(prec ) = 0.38077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
3.1335 2.7305 2.5629 2.5629 1.7338 1.7338 2.2737 2.1540 2.1540 1.8741
1.8741 1.7796 1.7796 0.2661 1.5386 1.2789 1.2789 0.9949 0.9949 1.1344
1.1344 0.1536 0.0136 0.0596 1.0650 1.0650 0.2708 0.2708 0.2298 0.6011
0.6011 0.9535 0.4303 0.4303 0.7515 0.7515 0.4638 0.7346 0.7346 0.6856
0.6856 0.5520 0.5998 0.5998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37704.20746198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17676062
PAW double counting = 35142.33044069 -34472.99460201
entropy T*S EENTRO = -0.02573404
eigenvalues EBANDS = -2623.22068123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.10866757 eV
energy without entropy = -442.08293353 energy(sigma->0) = -442.10008956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3063431E-03 (-0.9835498E-05)
number of electron 325.9999759 magnetization
augmentation part 9.2200099 magnetization
Broyden mixing:
rms(total) = 0.30933E-01 rms(broyden)= 0.30924E-01
rms(prec ) = 0.33116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
2.9182 2.9182 2.3340 2.3340 2.3160 2.0398 2.0398 1.9828 1.7863 1.7863
1.4844 1.4844 1.1648 1.1648 1.2541 1.2541 0.9012 0.9012 0.0261 1.1862
1.1862 0.1033 0.1449 0.2523 0.2523 0.9576 0.9576 1.0893 0.3423 0.3423
0.5866 0.5866 0.7974 0.7974 0.9384 0.5622 0.5622 0.7981 0.7297 0.7297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37704.09733139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17817636
PAW double counting = 35140.19085406 -34470.85548548
entropy T*S EENTRO = -0.02533677
eigenvalues EBANDS = -2623.33246108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.10897392 eV
energy without entropy = -442.08363714 energy(sigma->0) = -442.10052832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1542517E-03 (-0.1099773E-03)
number of electron 325.9999759 magnetization
augmentation part 9.2198262 magnetization
Broyden mixing:
rms(total) = 0.12121E-01 rms(broyden)= 0.11994E-01
rms(prec ) = 0.12709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
3.3095 2.7773 2.3717 2.3717 2.3484 2.0656 2.0656 2.0393 1.7369 1.7369
1.3635 1.3635 1.1002 1.1002 1.4193 1.4193 0.9352 0.9352 0.0272 0.2097
0.2097 0.1426 0.1550 1.2028 1.0540 1.0540 0.9417 0.9417 0.5644 0.5644
0.3810 0.3810 0.9238 0.9238 0.8027 0.8027 0.5271 0.5271 0.7518 0.7518
0.6964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37703.68260725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17485867
PAW double counting = 35115.59200394 -34446.25211404
entropy T*S EENTRO = -0.02319153
eigenvalues EBANDS = -2623.75037983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.10881966 eV
energy without entropy = -442.08562813 energy(sigma->0) = -442.10108915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3534513E-03 (-0.3379820E-04)
number of electron 325.9999759 magnetization
augmentation part 9.2193885 magnetization
Broyden mixing:
rms(total) = 0.15697E-01 rms(broyden)= 0.15665E-01
rms(prec ) = 0.17011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
3.1274 2.9176 2.3994 2.3636 2.1901 2.1901 1.4864 1.4864 1.9413 1.9413
1.7933 1.7933 1.7020 1.7020 0.8165 0.8165 0.9235 0.9235 0.0299 0.0707
1.0772 1.0772 0.1735 0.3098 0.3098 0.3080 0.3080 1.2032 0.5659 0.5659
1.0730 0.9864 0.8300 0.8300 0.8726 0.8726 0.5909 0.5909 0.7729 0.7729
0.5906 0.6784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37703.69548290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17554123
PAW double counting = 35111.59368907 -34442.25368116
entropy T*S EENTRO = -0.02425983
eigenvalues EBANDS = -2623.73758990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.10917311 eV
energy without entropy = -442.08491329 energy(sigma->0) = -442.10108651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.4551919E-05 (-0.3165645E-05)
number of electron 325.9999759 magnetization
augmentation part 9.2193885 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23042.95073618
-Hartree energ DENC = -37703.71386495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17656625
PAW double counting = 35111.23975220 -34441.90003231
entropy T*S EENTRO = -0.02347036
eigenvalues EBANDS = -2623.72073887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.10917767 eV
energy without entropy = -442.08570731 energy(sigma->0) = -442.10135421
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.7907 2 -89.8344 3 -89.7879 4 -89.8096 5 -89.9719
6 -89.9538 7 -89.6787 8 -90.1256 9 -89.6874 10 -90.1181
11 -91.0727 12 -89.7631 13 -89.8217 14 -89.7835 15 -89.8891
16 -89.9481 17 -90.0670 18 -89.7980 19 -90.1137 20 -89.8246
21 -90.1271 22 -89.7889 23 -89.8449 24 -89.7907 25 -89.8000
26 -90.1173 27 -90.0201 28 -89.6786 29 -90.1289 30 -89.7074
31 -90.1221 32 -89.7665 33 -89.8227 34 -89.7720 35 -89.8660
36 -89.9571 37 -90.1520 38 -89.8328 39 -90.1139 40 -89.8473
41 -90.1254 42 -90.8857 43 -77.1184 44 -76.8320 45 -76.9049
46 -76.9058 47 -76.7496 48 -76.8487 49 -76.9062 50 -76.9088
51 -76.6259 52 -76.9016 53 -76.8996 54 -76.9060 55 -76.7501
56 -76.8990 57 -76.9069 58 -76.9010 59 -40.0241 60 -40.2082
61 -40.2388 62 -39.9291 63 -43.5650 64 -40.2355 65 -40.2109
66 -40.4738 67 -40.0477 68 -40.2173 69 -40.2360 70 -39.8970
71 -40.2372 72 -40.2046 73 -36.5217 74 -69.9165 75 -80.8637
76 -81.3515 77 -80.8163 78 -80.4996 79 -76.7740 80 -79.2741
E-fermi : -0.7703 XC(G=0): -5.5423 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.2886 2.00000
3 -24.7542 2.00000
4 -24.4893 2.00000
5 -22.5458 2.00000
6 -21.7664 2.00000
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22 -19.9407 2.00000
23 -16.6413 2.00000
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25 -11.7673 2.00000
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27 -11.2796 2.00000
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29 -10.9718 2.00000
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31 -10.7072 2.00000
32 -10.6553 2.00000
33 -10.5050 2.00000
34 -10.3322 2.00000
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129 -3.5300 2.00000
130 -3.4881 2.00000
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133 -3.4268 2.00000
134 -3.1582 2.00000
135 -3.1261 2.00000
136 -3.0218 2.00000
137 -2.8315 2.00000
138 -2.6303 2.00000
139 -2.6081 2.00000
140 -2.5237 2.00000
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142 -2.3094 2.00000
143 -2.3005 2.00000
144 -2.2958 2.00000
145 -2.2561 2.00000
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148 -2.1814 2.00000
149 -2.1502 2.00000
150 -2.1133 2.00000
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152 -1.9940 2.00000
153 -1.9221 2.00000
154 -1.9004 2.00000
155 -1.8248 2.00000
156 -1.7275 2.00000
157 -1.6046 2.00000
158 -1.3828 2.00013
159 -1.1411 2.02488
160 -0.9404 2.00360
161 -0.9166 1.94085
162 -0.8996 1.87960
163 -0.7253 0.62912
164 -0.5976 -0.00908
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166 0.6677 -0.00000
167 0.6744 -0.00000
168 0.7320 -0.00000
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175 1.0756 -0.00000
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178 1.4138 -0.00000
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180 1.6573 -0.00000
181 1.7235 -0.00000
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183 2.0938 -0.00000
184 2.1031 -0.00000
185 2.1715 -0.00000
186 2.2280 -0.00000
187 2.2576 -0.00000
188 2.3142 -0.00000
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190 2.4617 -0.00000
191 2.4919 -0.00000
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197 2.8491 -0.00000
198 2.9062 -0.00000
199 3.0251 -0.00000
200 3.1467 -0.00000
201 3.1887 -0.00000
202 3.2110 -0.00000
203 3.2262 -0.00000
204 3.2345 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.9168 2.00000
2 -25.2877 2.00000
3 -24.7540 2.00000
4 -24.4888 2.00000
5 -22.5451 2.00000
6 -21.7643 2.00000
7 -21.4999 2.00000
8 -21.4864 2.00000
9 -21.4840 2.00000
10 -21.4528 2.00000
11 -21.4510 2.00000
12 -21.4438 2.00000
13 -21.2001 2.00000
14 -20.9695 2.00000
15 -20.9074 2.00000
16 -20.7938 2.00000
17 -20.7913 2.00000
18 -20.7545 2.00000
19 -20.7511 2.00000
20 -20.6409 2.00000
21 -20.6140 2.00000
22 -19.9400 2.00000
23 -16.6406 2.00000
24 -11.8526 2.00000
25 -11.7981 2.00000
26 -11.5536 2.00000
27 -11.1986 2.00000
28 -11.1212 2.00000
29 -10.9830 2.00000
30 -10.8510 2.00000
31 -10.8018 2.00000
32 -10.7880 2.00000
33 -10.7434 2.00000
34 -10.5994 2.00000
35 -10.5502 2.00000
36 -10.3669 2.00000
37 -10.3215 2.00000
38 -10.2901 2.00000
39 -10.2584 2.00000
40 -9.9258 2.00000
41 -9.8683 2.00000
42 -9.7596 2.00000
43 -9.6166 2.00000
44 -9.5960 2.00000
45 -9.5348 2.00000
46 -9.4269 2.00000
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48 -9.3262 2.00000
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50 -8.9401 2.00000
51 -8.6702 2.00000
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140 -3.0106 2.00000
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143 -2.8591 2.00000
144 -2.8168 2.00000
145 -2.6272 2.00000
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162 -0.9395 2.00179
163 -0.9098 1.91774
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.7539 2.00000
4 -24.4887 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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0.000 0.000 -0.000 -0.000 8.009 -0.000 -0.000 14.944
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28924.31052-34411.03988 28529.61440 165.30797 -124.76736 30.52863
Hartree 33388.00798-28119.84452 32439.18150 107.64018 -61.32477 14.93700
E(xc) -1328.75657 -1329.99787 -1328.03179 0.26146 -0.05448 -0.20441
Local -66580.73790 58274.72851-65189.78112 -276.73594 165.53352 -47.90426
n-local 890.22202 911.63640 910.24767 0.37934 -2.66297 3.35733
augment -22.38113 -21.39311 -24.34250 0.00640 2.15330 1.15534
Kinetic 4583.98258 4535.29184 4508.46836 -0.03306 16.23405 -0.46112
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.7958442 -16.0619867 -10.0868159 -3.1736504 -4.8887243 1.4085106
in kB -0.6062401 -12.2353339 -7.6837045 -2.4175510 -3.7240209 1.0729431
external PRESSURE = -6.8417595 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.339E+02 -.119E+03 0.202E+02 0.397E+02 0.125E+03 -.201E+02 -.553E+01 -.609E+01 -.129E+00 0.249E-02 0.392E-02 -.103E-03
0.382E+02 -.838E+02 0.283E+02 -.435E+02 0.848E+02 -.327E+02 0.523E+01 -.101E+01 0.433E+01 -.141E-02 0.292E-02 -.255E-02
-.413E+02 0.109E+03 -.311E+02 0.466E+02 -.110E+03 0.357E+02 -.528E+01 0.821E+00 -.469E+01 -.137E-03 -.324E-02 -.203E-03
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.529E+01 0.865E+00 0.470E+01 -.269E-04 -.282E-02 0.115E-03
0.333E+02 -.843E+02 -.328E+02 -.381E+02 0.852E+02 0.371E+02 0.488E+01 -.909E+00 -.438E+01 0.182E-02 0.305E-02 -.200E-02
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.857E+00 -.470E+01 0.218E-03 -.285E-02 0.132E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.836E+00 0.466E+01 0.148E-03 -.322E-02 -.381E-04
0.136E+02 -.114E+03 -.223E+02 -.143E+02 0.117E+03 0.229E+02 -.336E-01 -.409E+00 0.158E+00 -.213E-01 0.104E+00 0.317E-01
0.349E+02 -.475E+03 -.782E+02 -.424E+02 0.483E+03 0.828E+02 0.740E+01 -.734E+01 -.461E+01 -.746E-01 0.996E-01 0.877E-01
-.219E+03 -.769E+03 -.725E+02 0.263E+03 0.783E+03 0.665E+02 -.442E+02 -.139E+02 0.586E+01 0.572E-01 0.759E-01 0.450E-01
0.435E+02 -.767E+03 0.384E+03 -.487E+02 0.794E+03 -.434E+03 0.566E+01 -.267E+02 0.466E+02 -.602E-01 0.492E-01 -.597E-01
0.525E+02 -.788E+03 -.335E+03 -.634E+02 0.804E+03 0.379E+03 0.107E+02 -.167E+02 -.446E+02 0.501E-02 0.101E+00 0.515E-01
0.214E+03 -.740E+03 0.447E+01 -.248E+03 0.752E+03 0.598E+01 0.339E+02 -.117E+02 -.104E+02 -.547E-01 0.718E-01 0.197E-03
0.521E+02 -.811E+03 -.878E+02 -.539E+02 0.831E+03 0.899E+02 0.205E+01 -.224E+02 -.241E+01 -.293E-01 0.136E+00 0.516E-01
-.200E+03 -.857E+03 0.258E+03 0.207E+03 0.869E+03 -.266E+03 -.609E+01 -.118E+02 0.730E+01 -.279E-02 0.298E+00 -.933E-02
-----------------------------------------------------------------------------------------------
-.104E+03 0.401E+02 0.266E+02 0.000E+00 0.227E-12 -.114E-12 0.104E+03 -.405E+02 -.268E+02 -.190E+00 0.476E+00 0.224E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50361 7.78484 0.68085 0.002469 -0.002740 0.023526
6.50760 9.75594 4.81630 0.000707 0.011178 0.010475
0.75531 7.78092 2.08915 0.001995 -0.006155 -0.020471
0.75809 9.70697 3.44464 -0.005242 0.009146 -0.012233
6.56840 13.72711 4.74156 0.039658 -0.445571 -0.434151
0.79053 13.61107 3.32014 -0.020606 -0.080176 0.150988
6.49757 11.61397 0.71531 -0.001502 0.039004 -0.000775
6.47571 5.81239 4.79146 0.000275 -0.010252 -0.013831
0.75967 11.60955 2.08563 0.009384 0.004688 -0.006724
0.72751 5.79436 3.40220 0.001161 -0.019462 0.010380
2.67842 16.61267 5.62257 -2.713265 -0.418016 2.884648
6.50592 7.79694 6.11926 -0.001328 0.001379 0.020301
6.50828 9.72406 10.17532 -0.011240 0.008510 0.011252
0.75702 7.81563 7.52164 0.001311 0.003841 -0.023985
0.76526 9.79949 8.80680 0.001668 0.007505 0.011188
6.52484 13.60473 10.29650 0.016562 -0.081360 -0.250615
0.77670 13.72548 8.89790 -0.180579 -0.457276 0.518624
6.51898 11.75640 6.08486 -0.002245 -0.028538 0.004057
6.47559 5.79335 10.21570 0.004712 -0.018604 -0.009129
0.76744 11.78530 7.49472 -0.014891 0.026152 -0.022332
0.72902 5.81889 8.83227 0.003927 -0.021627 0.007864
2.67154 7.78476 0.68189 0.001971 -0.000751 0.029966
2.67783 9.74288 4.81023 0.003514 0.018537 -0.011122
4.58814 7.78686 2.08813 0.001343 0.008668 -0.020347
4.59520 9.71480 3.44371 -0.002563 0.016356 0.002651
2.69846 13.66291 4.71308 0.031236 -0.861005 -0.754559
4.64153 13.68569 3.36848 0.056561 -0.362334 0.106823
2.69511 11.60935 0.73073 -0.014803 0.027954 0.001924
2.64308 5.80586 4.79068 0.003777 -0.018050 -0.026070
4.60495 11.65082 2.13238 -0.017615 -0.010944 0.018551
4.55961 5.79963 3.40207 0.003346 -0.011966 0.020745
2.67003 7.78855 6.11812 0.003053 0.011531 0.030320
2.68265 9.72560 10.17980 0.005013 0.011041 0.006883
4.58744 7.80349 7.51454 0.007906 -0.000854 -0.022172
4.59520 9.77830 8.80218 -0.005871 -0.002085 0.004463
2.69054 13.59684 10.31712 -0.066270 -0.039555 -0.279547
4.59069 13.68516 8.89966 0.002266 -0.317661 0.392075
2.68452 11.72974 6.09056 0.020433 -0.016696 0.028845
2.64431 5.79354 10.21707 0.004802 -0.021261 -0.012970
4.60244 11.76002 7.49306 0.000424 0.023149 -0.008148
4.55960 5.81255 8.83116 0.002070 -0.019002 0.005848
4.58230 16.72964 8.02860 1.436204 -0.510836 1.015997
2.59325 14.96152 5.69183 0.912003 1.407719 0.124716
0.86143 14.93209 2.28131 0.027454 0.069449 -0.004311
2.55990 4.50470 5.86189 0.000671 0.018394 -0.002741
0.64270 4.48492 2.34097 -0.003046 0.013320 0.000550
2.77455 14.92077 0.50227 0.040485 0.089701 0.104437
0.83385 15.18720 8.25807 5.252456 -8.260989 5.764633
2.55960 4.48772 0.44512 -0.002634 0.015173 -0.003587
0.64540 4.53370 7.74221 -0.001751 0.018965 0.000768
6.58220 15.02665 5.73095 -0.266347 0.293169 0.343469
4.72211 14.94000 2.26151 -0.050243 0.239058 0.088435
6.39049 4.51403 5.86594 -0.000401 0.016378 -0.003662
4.47684 4.49100 2.33964 -0.003438 0.017670 0.003375
6.60573 14.93506 0.47616 -0.025039 0.077290 0.115291
4.54873 15.08544 8.05032 -0.193793 0.578018 -0.320485
6.39209 4.48777 0.44411 -0.002972 0.017754 -0.003865
4.47533 4.52438 7.74491 -0.001795 0.013232 0.000078
0.09563 15.03843 1.63135 -0.018342 -0.007486 -0.017448
7.15076 4.43116 6.51835 0.001816 -0.006983 -0.001591
1.40107 4.39562 1.68894 0.003148 -0.006118 -0.000413
2.01004 15.03633 1.15618 0.001273 -0.015691 -0.037918
0.49270 15.81646 7.83319 -4.987062 8.634488 -5.929647
7.14993 4.39930 1.09720 0.002779 -0.007644 -0.002781
1.40712 4.44217 7.09251 0.001791 -0.008633 0.000564
7.25595 15.73186 5.72480 0.210241 0.215542 -0.108753
3.93916 15.05292 1.63347 -0.049297 -0.018121 -0.064448
3.31886 4.42098 6.51526 0.005756 -0.007623 -0.000824
5.23491 4.40154 1.68709 0.002745 -0.005966 0.000317
5.84424 15.03633 1.14108 0.064903 -0.001551 -0.081161
3.31842 4.39938 1.09696 0.000316 -0.005522 -0.001161
5.23632 4.43789 7.09358 0.003062 -0.009684 0.000340
3.44775 18.73455 6.97435 -0.781785 2.514977 0.752646
3.54870 17.37515 6.86563 -0.195525 0.573417 0.056564
6.11949 17.13389 7.82002 -0.240932 0.029616 -0.116234
2.55120 17.25709 4.25327 0.352478 0.383370 -2.981528
4.22104 17.23661 9.49655 -0.181387 0.015200 -0.160176
1.10116 16.88245 6.09615 0.152048 -0.115050 0.078941
3.29497 20.06943 7.20480 0.230433 -3.037389 -0.199085
4.27982 18.42296 5.53876 1.130206 -0.183311 -0.782519
-----------------------------------------------------------------------------------
total drift: 0.070392 0.025302 0.078928
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.1091776666 eV
energy without entropy= -442.0857073052 energy(sigma->0) = -442.10135421
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.931 0.174 1.808
6 0.709 0.929 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.632 0.960 0.492 2.084
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.920 0.060 1.703
16 0.712 0.920 0.152 1.784
17 0.699 0.920 0.195 1.814
18 0.726 0.920 0.056 1.701
19 0.706 0.918 0.149 1.772
20 0.726 0.917 0.055 1.697
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.706 0.933 0.176 1.815
27 0.709 0.923 0.153 1.785
28 0.725 0.940 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.932 0.058 1.716
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.709
33 0.723 0.931 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.711 0.921 0.153 1.786
37 0.705 0.913 0.169 1.787
38 0.725 0.924 0.056 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.629 0.958 0.487 2.074
43 1.243 2.963 0.006 4.212
44 1.247 2.938 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.230 3.089 0.011 4.330
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.241 2.960 0.010 4.211
52 1.246 2.943 0.009 4.198
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.972 0.005 4.213
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.200 0.012 0.001 0.213
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.091 0.003 0.000 0.094
74 1.005 2.099 0.010 3.113
75 1.474 3.750 0.005 5.229
76 1.477 3.774 0.008 5.259
77 1.475 3.747 0.006 5.227
78 1.470 3.754 0.004 5.228
79 1.480 3.632 0.001 5.113
80 1.502 3.601 0.003 5.106
--------------------------------------------------
tot 61.84 110.54 5.08 177.45
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1078.667
User time (sec): 1073.500
System time (sec): 5.167
Elapsed time (sec): 1078.741
Maximum memory used (kb): 1629788.
Average memory used (kb): N/A
Minor page faults: 457525
Major page faults: 0
Voluntary context switches: 11458