iterations/neb0_image04_iter22_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 13:01:59
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.335 0.659 0.527- 76 1.60 78 1.65 43 1.66 74 1.68
12 0.849 0.308 0.564- 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 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.848 0.537 0.950- 55 1.68 7 2.35 37 2.36 17 2.37
17 0.098 0.542 0.823- 48 1.63 16 2.37 36 2.38 20 2.43
18 0.850 0.464 0.562- 2 2.37 20 2.37 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 0.099 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.43
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 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 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.39
27 0.606 0.538 0.309- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.38
37 0.598 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.660 0.741- 77 1.60 75 1.61 56 1.65 74 1.70
43 0.358 0.594 0.519- 26 1.65 11 1.66
44 0.112 0.589 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 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 1.68
48 0.126 0.599 0.755- 63 0.96 17 1.63
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 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
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 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.039 0.624 0.729- 48 0.96
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.441 0.744 0.651- 79 0.93
74 0.461 0.687 0.636- 11 1.68 42 1.70
75 0.805 0.675 0.721- 42 1.61
76 0.361 0.678 0.387- 11 1.60
77 0.554 0.681 0.877- 42 1.60
78 0.126 0.668 0.557- 11 1.65
79 0.426 0.779 0.668- 73 0.93
80 0.586 0.748 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)
0.848387680 0.307138600 0.062875870
0.848804950 0.385130940 0.444684990
0.098299780 0.307010430 0.193037670
0.098479930 0.383168980 0.317766720
0.856304780 0.541606310 0.436696070
0.103238110 0.537309180 0.306981060
0.848143460 0.458353380 0.065755910
0.844879910 0.229326710 0.442149180
0.099187640 0.458321420 0.192692200
0.094790270 0.228589690 0.313955620
0.334578820 0.659224210 0.526739930
0.848709710 0.307688420 0.564444660
0.849124350 0.383733730 0.939119200
0.098581350 0.308173770 0.694008050
0.099497690 0.386264230 0.812367670
0.848045650 0.536905160 0.949976050
0.098429680 0.542331850 0.822975350
0.850123740 0.463993690 0.561751380
0.844960400 0.228531310 0.942681330
0.099106910 0.464396610 0.691977480
0.094988940 0.229461460 0.814844500
0.348328310 0.307115250 0.062951310
0.349082210 0.384770170 0.444096640
0.598378260 0.307174850 0.192980570
0.599286780 0.383315950 0.317770770
0.353732890 0.540129960 0.434237510
0.606244280 0.538465160 0.308585120
0.350980970 0.458325890 0.066823790
0.344894220 0.229084630 0.442021870
0.600538060 0.459036070 0.195136680
0.594909580 0.228706940 0.313910150
0.348317830 0.307435890 0.564357150
0.349591720 0.383771630 0.939560990
0.598496440 0.307881900 0.693529800
0.599290700 0.385823610 0.812145700
0.349651280 0.536670800 0.951075350
0.597508740 0.540206720 0.822983620
0.350002630 0.463307080 0.562778990
0.344894810 0.228516420 0.942785360
0.600276280 0.464251630 0.692263580
0.594885110 0.229288030 0.814851200
0.601854230 0.660470360 0.740768030
0.358281250 0.594279890 0.518788690
0.111879120 0.589494160 0.211389660
0.333868800 0.177855620 0.541168390
0.083602070 0.176954180 0.215924670
0.361972680 0.588754480 0.046382120
0.126342070 0.599070310 0.755291150
0.333705830 0.176998890 0.041142040
0.083907580 0.178668850 0.714477790
0.852708560 0.594284170 0.525937850
0.614023000 0.589824420 0.210885570
0.833745480 0.178159860 0.541474490
0.583915960 0.177090490 0.215826600
0.862137670 0.589382110 0.044295570
0.593080000 0.595311840 0.742851780
0.833858210 0.177033860 0.041086110
0.583755850 0.178427150 0.714676200
0.012358640 0.593582780 0.151266250
0.933029580 0.174768950 0.601599790
0.182688060 0.173353380 0.155867150
0.262230520 0.593585130 0.106079550
0.038636940 0.623743580 0.729010270
0.932860180 0.173461240 0.101247700
0.183382390 0.175055950 0.654600300
0.944276750 0.621210030 0.522801110
0.513659960 0.593872790 0.151170290
0.433026330 0.174435030 0.601349760
0.682910250 0.173485210 0.155681860
0.762842610 0.593686280 0.104581070
0.432794650 0.173431460 0.101211550
0.683167700 0.174956570 0.654680680
0.440912810 0.743683900 0.650680260
0.461411540 0.686573570 0.635935920
0.804774650 0.675122080 0.720891960
0.361132570 0.678213700 0.387494900
0.553989440 0.680525110 0.876960020
0.126149880 0.668453100 0.557152050
0.425690040 0.779316960 0.668135050
0.585523970 0.747918210 0.511160100
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)
0.84838768 0.30713860 0.06287587
0.84880495 0.38513094 0.44468499
0.09829978 0.30701043 0.19303767
0.09847993 0.38316898 0.31776672
0.85630478 0.54160631 0.43669607
0.10323811 0.53730918 0.30698106
0.84814346 0.45835338 0.06575591
0.84487991 0.22932671 0.44214918
0.09918764 0.45832142 0.19269220
0.09479027 0.22858969 0.31395562
0.33457882 0.65922421 0.52673993
0.84870971 0.30768842 0.56444466
0.84912435 0.38373373 0.93911920
0.09858135 0.30817377 0.69400805
0.09949769 0.38626423 0.81236767
0.84804565 0.53690516 0.94997605
0.09842968 0.54233185 0.82297535
0.85012374 0.46399369 0.56175138
0.84496040 0.22853131 0.94268133
0.09910691 0.46439661 0.69197748
0.09498894 0.22946146 0.81484450
0.34832831 0.30711525 0.06295131
0.34908221 0.38477017 0.44409664
0.59837826 0.30717485 0.19298057
0.59928678 0.38331595 0.31777077
0.35373289 0.54012996 0.43423751
0.60624428 0.53846516 0.30858512
0.35098097 0.45832589 0.06682379
0.34489422 0.22908463 0.44202187
0.60053806 0.45903607 0.19513668
0.59490958 0.22870694 0.31391015
0.34831783 0.30743589 0.56435715
0.34959172 0.38377163 0.93956099
0.59849644 0.30788190 0.69352980
0.59929070 0.38582361 0.81214570
0.34965128 0.53667080 0.95107535
0.59750874 0.54020672 0.82298362
0.35000263 0.46330708 0.56277899
0.34489481 0.22851642 0.94278536
0.60027628 0.46425163 0.69226358
0.59488511 0.22928803 0.81485120
0.60185423 0.66047036 0.74076803
0.35828125 0.59427989 0.51878869
0.11187912 0.58949416 0.21138966
0.33386880 0.17785562 0.54116839
0.08360207 0.17695418 0.21592467
0.36197268 0.58875448 0.04638212
0.12634207 0.59907031 0.75529115
0.33370583 0.17699889 0.04114204
0.08390758 0.17866885 0.71447779
0.85270856 0.59428417 0.52593785
0.61402300 0.58982442 0.21088557
0.83374548 0.17815986 0.54147449
0.58391596 0.17709049 0.21582660
0.86213767 0.58938211 0.04429557
0.59308000 0.59531184 0.74285178
0.83385821 0.17703386 0.04108611
0.58375585 0.17842715 0.71467620
0.01235864 0.59358278 0.15126625
0.93302958 0.17476895 0.60159979
0.18268806 0.17335338 0.15586715
0.26223052 0.59358513 0.10607955
0.03863694 0.62374358 0.72901027
0.93286018 0.17346124 0.10124770
0.18338239 0.17505595 0.65460030
0.94427675 0.62121003 0.52280111
0.51365996 0.59387279 0.15117029
0.43302633 0.17443503 0.60134976
0.68291025 0.17348521 0.15568186
0.76284261 0.59368628 0.10458107
0.43279465 0.17343146 0.10121155
0.68316770 0.17495657 0.65468068
0.44091281 0.74368390 0.65068026
0.46141154 0.68657357 0.63593592
0.80477465 0.67512208 0.72089196
0.36113257 0.67821370 0.38749490
0.55398944 0.68052511 0.87696002
0.12614988 0.66845310 0.55715205
0.42569004 0.77931696 0.66813505
0.58552397 0.74791821 0.51116010
position of ions in cartesian coordinates (Angst):
6.50127963 7.77865361 0.68140215
6.50447721 9.75390321 4.81916685
0.75328104 7.77540755 2.09199942
0.75466155 9.70421422 3.44372056
6.56194916 13.71682973 4.73258885
0.79112396 13.60799975 3.32683356
6.49940815 11.60834937 0.71261389
6.47439924 5.80797412 4.79168562
0.76008480 11.60753995 2.08825547
0.72638732 5.78930821 3.40241868
2.56391096 16.69564419 5.70841757
6.50374738 7.79257846 6.11703354
6.50692481 9.71851719 10.17747894
0.75543874 7.80487053 7.52114568
0.76246075 9.78260514 8.80383966
6.49865862 13.59776746 10.29513745
0.75427648 13.73520490 8.91879784
6.51458323 11.75119699 6.08784576
6.47501604 5.78782966 10.21608267
0.75946616 11.76140142 7.49913986
0.72790975 5.81138683 8.83068171
2.66927467 7.77806224 0.68221971
2.67505188 9.74476628 4.81279075
4.58543244 7.77957169 2.09138061
4.59239452 9.70793641 3.44376445
2.71069051 13.67943939 4.70594480
4.64571054 13.63727634 3.34421718
2.68960227 11.60765316 0.72418679
2.64295890 5.80184316 4.79030593
4.60198321 11.62563932 2.11474694
4.55885160 5.79227770 3.40192591
2.66919436 7.78618284 6.11608517
2.67895631 9.71947706 10.18226673
4.58633807 7.79747858 7.51596276
4.59242456 9.77144591 8.80143411
2.67941272 13.59183201 10.30705085
4.57876923 13.68138343 8.91888747
2.68210515 11.73380777 6.09898224
2.64296342 5.78745256 10.21721007
4.59997716 11.75772963 7.50224040
4.55866409 5.80699451 8.83075432
4.61206915 16.72720443 8.02789574
2.74554505 15.05085135 5.62224792
0.85734088 14.92964699 2.29088471
2.55847000 4.50440700 5.86478255
0.64065102 4.48157695 2.34003179
2.77383284 14.91091371 0.50265509
0.96817192 15.17217449 8.18528657
2.55722115 4.48270929 0.44586698
0.64299218 4.52500303 7.74298157
6.53439097 15.05095975 5.69972522
4.70531965 14.93801123 2.28542175
6.38907499 4.51211225 5.86809983
4.47460639 4.48502917 2.33896898
6.60664718 14.92680919 0.48004261
4.54483135 15.07698672 8.05047788
6.38993885 4.48359495 0.44526086
4.47337945 4.51888169 7.74513180
0.09470549 15.03319620 1.63931168
7.14989897 4.42623338 6.51969334
1.39995687 4.39038237 1.68917283
2.00949870 15.03325572 1.14961166
0.29607873 15.79705466 7.90047384
7.14860085 4.39311406 1.09724765
1.40527759 4.43350200 7.09407365
7.23608716 15.73288946 5.66573156
3.93622764 15.04054105 1.63827174
3.31832407 4.41777646 6.51698370
5.23320954 4.39372113 1.68716479
5.84573920 15.03581746 1.13337225
3.31654868 4.39235984 1.09685588
5.23518240 4.43098508 7.09494475
3.37875895 18.83468719 7.05159115
3.53584277 17.38829955 6.89180291
6.16706862 17.09827682 7.81249360
2.76739500 17.17657581 4.19938298
4.24527648 17.23511504 9.50384375
0.96669915 16.92937690 6.03800163
3.26210535 19.73713719 7.24075325
4.48692873 18.94192617 5.53957491
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2357
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) : 0.2092004E+04 (-0.1161233E+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 = 22742.90581070
-Hartree energ DENC = -36920.35382400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81390809
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01068254
eigenvalues EBANDS = -540.45998257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.00394764 eV
energy without entropy = 2091.99326511 energy(sigma->0) = 2092.00038680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2232541E+04 (-0.2141507E+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 = 22742.90581070
-Hartree energ DENC = -36920.35382400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81390809
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00816956
eigenvalues EBANDS = -2772.98174542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.53666730 eV
energy without entropy = -140.52849775 energy(sigma->0) = -140.53394412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3253059E+03 (-0.3218975E+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 = 22742.90581070
-Hartree energ DENC = -36920.35382400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81390809
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02961927
eigenvalues EBANDS = -3098.26616286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.84253445 eV
energy without entropy = -465.81291518 energy(sigma->0) = -465.83266136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1228483E+02 (-0.1223251E+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 = 22742.90581070
-Hartree energ DENC = -36920.35382400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81390809
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03153559
eigenvalues EBANDS = -3110.54907437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.12736229 eV
energy without entropy = -478.09582670 energy(sigma->0) = -478.11685043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4682359E+00 (-0.4679898E+00)
number of electron 325.9999920 magnetization
augmentation part 12.2773989 magnetization
Broyden mixing:
rms(total) = 0.42944E+01 rms(broyden)= 0.42911E+01
rms(prec ) = 0.44915E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -36920.35382400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81390809
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03156313
eigenvalues EBANDS = -3111.01728275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.59559821 eV
energy without entropy = -478.56403508 energy(sigma->0) = -478.58507717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3107971E+02 (-0.1465210E+02)
number of electron 325.9999971 magnetization
augmentation part 8.4120656 magnetization
Broyden mixing:
rms(total) = 0.38527E+01 rms(broyden)= 0.38502E+01
rms(prec ) = 0.41505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5804
0.5804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37318.32926917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54134623
PAW double counting = 19906.68270094 -19237.95702081
entropy T*S EENTRO = 0.00350408
eigenvalues EBANDS = -2702.24483469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.51588851 eV
energy without entropy = -447.51939259 energy(sigma->0) = -447.51705654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6603738E+01 (-0.2641525E+02)
number of electron 325.9999925 magnetization
augmentation part 9.4610494 magnetization
Broyden mixing:
rms(total) = 0.20967E+01 rms(broyden)= 0.20935E+01
rms(prec ) = 0.22149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7740
1.1527 0.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37349.22607028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33833023
PAW double counting = 23883.16247914 -23213.11595654
entropy T*S EENTRO = -0.02905623
eigenvalues EBANDS = -2679.03703746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.11962625 eV
energy without entropy = -454.09057002 energy(sigma->0) = -454.10994084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6054639E+01 (-0.9036664E+00)
number of electron 325.9999926 magnetization
augmentation part 9.5267503 magnetization
Broyden mixing:
rms(total) = 0.12846E+01 rms(broyden)= 0.12844E+01
rms(prec ) = 0.13947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
0.4465 0.9606 2.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37393.43443392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67108316
PAW double counting = 29100.73739338 -28431.29910841
entropy T*S EENTRO = 0.00239912
eigenvalues EBANDS = -2632.53000551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.06498728 eV
energy without entropy = -448.06738640 energy(sigma->0) = -448.06578699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2448207E+01 (-0.2218890E+01)
number of electron 325.9999943 magnetization
augmentation part 8.9918961 magnetization
Broyden mixing:
rms(total) = 0.94476E+00 rms(broyden)= 0.93975E+00
rms(prec ) = 0.10121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9347
2.0404 0.9899 0.4264 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37421.96686688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74025028
PAW double counting = 34934.56344637 -34266.18230874
entropy T*S EENTRO = 0.01433958
eigenvalues EBANDS = -2606.57332627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61678075 eV
energy without entropy = -445.63112033 energy(sigma->0) = -445.62156061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8242762E+00 (-0.3844720E+00)
number of electron 325.9999946 magnetization
augmentation part 8.9128007 magnetization
Broyden mixing:
rms(total) = 0.10113E+01 rms(broyden)= 0.10105E+01
rms(prec ) = 0.10723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8466
1.9757 0.9825 0.4373 0.4189 0.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37423.13485055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83942477
PAW double counting = 35078.88820873 -34410.36361390
entropy T*S EENTRO = 0.01713723
eigenvalues EBANDS = -2604.82649569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79250450 eV
energy without entropy = -444.80964174 energy(sigma->0) = -444.79821691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6278026E+00 (-0.8978426E-01)
number of electron 325.9999942 magnetization
augmentation part 9.0978395 magnetization
Broyden mixing:
rms(total) = 0.61455E+00 rms(broyden)= 0.61309E+00
rms(prec ) = 0.66578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8816
1.7692 0.9160 0.9160 0.9131 0.4663 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37422.44766020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51316456
PAW double counting = 34692.56668116 -34023.74953492
entropy T*S EENTRO = 0.00827682
eigenvalues EBANDS = -2604.84331424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16470192 eV
energy without entropy = -444.17297874 energy(sigma->0) = -444.16746086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3860203E+00 (-0.1144027E+01)
number of electron 325.9999930 magnetization
augmentation part 9.4627160 magnetization
Broyden mixing:
rms(total) = 0.69887E+00 rms(broyden)= 0.69345E+00
rms(prec ) = 0.79770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
2.1187 0.9973 0.9973 0.7324 0.7324 0.4483 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37422.13638208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.21490124
PAW double counting = 33978.24900286 -33308.97507459
entropy T*S EENTRO = -0.01182991
eigenvalues EBANDS = -2605.67902462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55072219 eV
energy without entropy = -444.53889228 energy(sigma->0) = -444.54677889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.3787296E+00 (-0.5168489E+00)
number of electron 325.9999929 magnetization
augmentation part 8.8663070 magnetization
Broyden mixing:
rms(total) = 0.98801E+00 rms(broyden)= 0.98215E+00
rms(prec ) = 0.10521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
2.1479 1.0013 1.0013 0.7378 0.7378 0.4470 0.2829 0.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37422.99293157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32403262
PAW double counting = 34833.74154928 -34164.54589204
entropy T*S EENTRO = -0.05677935
eigenvalues EBANDS = -2605.42965640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17199256 eV
energy without entropy = -444.11521321 energy(sigma->0) = -444.15306611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1120587E+00 (-0.2307427E-01)
number of electron 325.9999929 magnetization
augmentation part 8.8391522 magnetization
Broyden mixing:
rms(total) = 0.99476E+00 rms(broyden)= 0.99453E+00
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7295
2.2568 0.9982 0.9982 0.7176 0.7176 0.4445 0.2826 0.0751 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37422.97106654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42660686
PAW double counting = 34836.13382640 -34166.93966885
entropy T*S EENTRO = -0.05587295
eigenvalues EBANDS = -2605.44144364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05993382 eV
energy without entropy = -444.00406087 energy(sigma->0) = -444.04130950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.2086988E-01 (-0.2669480E-02)
number of electron 325.9999930 magnetization
augmentation part 8.8166940 magnetization
Broyden mixing:
rms(total) = 0.10431E+01 rms(broyden)= 0.10430E+01
rms(prec ) = 0.11153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
2.2784 0.9591 0.9591 0.7127 0.7127 0.4505 0.2184 0.2184 0.2830 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37426.61812578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74959789
PAW double counting = 35160.46765467 -34491.34976704
entropy T*S EENTRO = -0.04884747
eigenvalues EBANDS = -2602.06900089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08080370 eV
energy without entropy = -444.03195624 energy(sigma->0) = -444.06452122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.4429385E-01 (-0.3801796E-02)
number of electron 325.9999932 magnetization
augmentation part 8.8199872 magnetization
Broyden mixing:
rms(total) = 0.94149E+00 rms(broyden)= 0.94130E+00
rms(prec ) = 0.10104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.3292 0.9400 0.9400 0.7158 0.7158 0.4357 0.4357 0.4491 0.2886 0.2751
0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37429.77641976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91847409
PAW double counting = 35453.89684214 -34784.87619586
entropy T*S EENTRO = -0.07723403
eigenvalues EBANDS = -2598.90966134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03650985 eV
energy without entropy = -443.95927582 energy(sigma->0) = -444.01076518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1313874E+00 (-0.1341602E+00)
number of electron 325.9999941 magnetization
augmentation part 8.8472317 magnetization
Broyden mixing:
rms(total) = 0.78451E+00 rms(broyden)= 0.77981E+00
rms(prec ) = 0.83354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7942
2.3644 1.8112 0.4974 0.4974 0.9000 0.9000 0.5332 0.5332 0.4045 0.4045
0.4028 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37445.71892532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.71424759
PAW double counting = 36829.91070750 -36161.21614656
entropy T*S EENTRO = -0.08823197
eigenvalues EBANDS = -2583.55723334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16789720 eV
energy without entropy = -444.07966523 energy(sigma->0) = -444.13848654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4399397E-01 (-0.1774274E+00)
number of electron 325.9999934 magnetization
augmentation part 9.0230018 magnetization
Broyden mixing:
rms(total) = 0.60160E+00 rms(broyden)= 0.60058E+00
rms(prec ) = 0.61778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7799
2.5569 1.5730 0.5092 0.5092 0.9285 0.7912 0.7912 0.5414 0.5414 0.4327
0.3404 0.3404 0.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37455.65533833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.01812571
PAW double counting = 37369.08732735 -36700.30570514
entropy T*S EENTRO = -0.08964517
eigenvalues EBANDS = -2573.96635256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12390323 eV
energy without entropy = -444.03425806 energy(sigma->0) = -444.09402151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2429468E+00 (-0.4948063E-01)
number of electron 325.9999942 magnetization
augmentation part 8.9794381 magnetization
Broyden mixing:
rms(total) = 0.78884E+00 rms(broyden)= 0.78767E+00
rms(prec ) = 0.81096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
2.5518 1.5097 1.1584 0.5073 0.5073 0.7941 0.7941 0.5583 0.5583 0.4476
0.3395 0.3395 0.3416 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37464.25571060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.55810571
PAW double counting = 38165.19852158 -37496.59968785
entropy T*S EENTRO = -0.05739390
eigenvalues EBANDS = -2565.99836991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36685007 eV
energy without entropy = -444.30945617 energy(sigma->0) = -444.34771877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6442246E-01 (-0.3065984E-02)
number of electron 325.9999943 magnetization
augmentation part 8.9844275 magnetization
Broyden mixing:
rms(total) = 0.76437E+00 rms(broyden)= 0.76432E+00
rms(prec ) = 0.78663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8342
2.5302 1.5503 1.5503 0.5060 0.5060 0.9538 0.9538 0.7042 0.7042 0.5675
0.5675 0.4167 0.3595 0.3595 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37463.67824547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.48347866
PAW double counting = 37999.46433768 -37330.83106924
entropy T*S EENTRO = -0.05605860
eigenvalues EBANDS = -2566.47255554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30242761 eV
energy without entropy = -444.24636901 energy(sigma->0) = -444.28374141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1921442E+00 (-0.1460512E-01)
number of electron 325.9999943 magnetization
augmentation part 9.0378718 magnetization
Broyden mixing:
rms(total) = 0.64214E+00 rms(broyden)= 0.64204E+00
rms(prec ) = 0.66038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8369
2.4131 1.6146 1.6146 0.5058 0.5058 1.0441 1.0441 0.7920 0.7920 0.5799
0.5799 0.4740 0.4237 0.3622 0.3622 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37459.57149512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.14362580
PAW double counting = 37387.07844859 -36718.32043658
entropy T*S EENTRO = -0.04298872
eigenvalues EBANDS = -2570.18512231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11028344 eV
energy without entropy = -444.06729472 energy(sigma->0) = -444.09595387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1627231E-02 (-0.8866077E-02)
number of electron 325.9999943 magnetization
augmentation part 9.0883994 magnetization
Broyden mixing:
rms(total) = 0.61557E+00 rms(broyden)= 0.61538E+00
rms(prec ) = 0.63204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8445
2.4690 1.9703 1.9703 0.5058 0.5058 1.0103 0.7207 0.7207 0.6639 0.6639
0.6619 0.5435 0.5435 0.4084 0.3578 0.3578 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37460.26120065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.08882052
PAW double counting = 37283.91165334 -36615.13850058
entropy T*S EENTRO = -0.02054346
eigenvalues EBANDS = -2569.47982474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11191067 eV
energy without entropy = -444.09136721 energy(sigma->0) = -444.10506285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6755635E-02 (-0.1068451E-02)
number of electron 325.9999944 magnetization
augmentation part 9.0768043 magnetization
Broyden mixing:
rms(total) = 0.65421E+00 rms(broyden)= 0.65414E+00
rms(prec ) = 0.67337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
2.4952 2.0385 2.0385 0.5059 0.5059 0.9237 0.7667 0.7667 0.7279 0.6810
0.6810 0.5421 0.5421 0.3603 0.3603 0.2827 0.4004 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37460.07290760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.06708345
PAW double counting = 37221.61607316 -36552.82722891
entropy T*S EENTRO = -0.00401784
eigenvalues EBANDS = -2569.68535346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11866631 eV
energy without entropy = -444.11464846 energy(sigma->0) = -444.11732702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.3276168E-01 (-0.3118713E-03)
number of electron 325.9999944 magnetization
augmentation part 9.0841360 magnetization
Broyden mixing:
rms(total) = 0.63793E+00 rms(broyden)= 0.63793E+00
rms(prec ) = 0.65709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
2.5005 2.5005 2.5290 1.1590 1.1590 0.5060 0.5060 0.9406 0.9406 0.7502
0.7502 0.5563 0.5563 0.5541 0.5541 0.4098 0.3595 0.3595 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37458.95161849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.99712869
PAW double counting = 37096.83058505 -36428.00851751
entropy T*S EENTRO = -0.00321316
eigenvalues EBANDS = -2570.73795410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08590463 eV
energy without entropy = -444.08269146 energy(sigma->0) = -444.08483357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1503175E+00 (-0.1322736E-01)
number of electron 325.9999943 magnetization
augmentation part 9.1423037 magnetization
Broyden mixing:
rms(total) = 0.47263E+00 rms(broyden)= 0.47260E+00
rms(prec ) = 0.48798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9317
2.5070 2.5070 2.4794 0.5060 0.5060 1.1148 1.1148 1.0030 1.0030 0.8203
0.8203 0.5554 0.5554 0.6326 0.6326 0.3596 0.3596 0.4649 0.4099 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37450.93113336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50712469
PAW double counting = 36273.86213646 -35604.82445865
entropy T*S EENTRO = -0.01460367
eigenvalues EBANDS = -2578.32233745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.93558708 eV
energy without entropy = -443.92098341 energy(sigma->0) = -443.93071919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3835341E-01 (-0.3186420E-02)
number of electron 325.9999943 magnetization
augmentation part 9.1515774 magnetization
Broyden mixing:
rms(total) = 0.42888E+00 rms(broyden)= 0.42887E+00
rms(prec ) = 0.44322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8968
2.4988 2.4988 2.4856 0.5060 0.5060 1.1808 1.1808 0.9814 0.9814 0.8183
0.8183 0.5555 0.5555 0.6266 0.6266 0.3596 0.3596 0.4535 0.4098 0.2828
0.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37447.29410961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34028753
PAW double counting = 36007.92533762 -35338.82191794
entropy T*S EENTRO = -0.01857159
eigenvalues EBANDS = -2581.81594459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89723367 eV
energy without entropy = -443.87866208 energy(sigma->0) = -443.89104314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1563924E-02 (-0.1997008E-03)
number of electron 325.9999943 magnetization
augmentation part 9.1490501 magnetization
Broyden mixing:
rms(total) = 0.42309E+00 rms(broyden)= 0.42309E+00
rms(prec ) = 0.43726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8803
2.5046 2.3445 2.3445 1.3860 1.3860 0.5060 0.5060 0.9051 0.9051 0.7722
0.7722 0.6456 0.6456 0.5554 0.5554 0.4729 0.4100 0.3595 0.3595 0.2828
0.3736 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37446.99430245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32639483
PAW double counting = 35986.24854373 -35317.13951925
entropy T*S EENTRO = -0.01939080
eigenvalues EBANDS = -2582.10508070
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89566974 eV
energy without entropy = -443.87627895 energy(sigma->0) = -443.88920614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1371696E-01 (-0.1464773E-03)
number of electron 325.9999943 magnetization
augmentation part 9.1433182 magnetization
Broyden mixing:
rms(total) = 0.44469E+00 rms(broyden)= 0.44469E+00
rms(prec ) = 0.45964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8915
2.5074 2.2470 2.2470 1.5121 1.5121 0.5060 0.5060 0.6973 0.6973 0.9219
0.9219 0.7800 0.7800 0.6533 0.6533 0.5566 0.5566 0.3596 0.3596 0.2828
0.4514 0.4067 0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37447.34088535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35210534
PAW double counting = 36055.35644610 -35386.24764345
entropy T*S EENTRO = -0.01580340
eigenvalues EBANDS = -2581.80129085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90938670 eV
energy without entropy = -443.89358330 energy(sigma->0) = -443.90411890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4196297E-02 (-0.2944148E-03)
number of electron 325.9999943 magnetization
augmentation part 9.1487932 magnetization
Broyden mixing:
rms(total) = 0.44891E+00 rms(broyden)= 0.44891E+00
rms(prec ) = 0.46402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9299
2.5259 2.1155 2.1155 1.8637 1.8637 0.5060 0.5060 0.8565 0.8565 0.8534
0.8534 0.8766 0.8766 0.7243 0.7243 0.5585 0.5585 0.2828 0.3595 0.3595
0.5736 0.5736 0.4105 0.5232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37446.92878713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33920533
PAW double counting = 36085.70104059 -35416.56640227
entropy T*S EENTRO = -0.01489838
eigenvalues EBANDS = -2582.23142605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91358300 eV
energy without entropy = -443.89868462 energy(sigma->0) = -443.90861687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1814987E-01 (-0.2278019E-03)
number of electron 325.9999943 magnetization
augmentation part 9.1535648 magnetization
Broyden mixing:
rms(total) = 0.42608E+00 rms(broyden)= 0.42607E+00
rms(prec ) = 0.44037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
4.3168 4.3168 2.5667 1.8918 1.8918 0.5060 0.5060 0.7519 0.7519 1.0621
0.9607 0.9607 0.9340 0.7786 0.7786 0.6821 0.6821 0.5576 0.5576 0.3595
0.3595 0.2828 0.4954 0.4954 0.4106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37445.55081403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30965458
PAW double counting = 36048.40063901 -35379.24035235
entropy T*S EENTRO = -0.01998991
eigenvalues EBANDS = -2583.58225534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89543313 eV
energy without entropy = -443.87544322 energy(sigma->0) = -443.88876983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1111492E+00 (-0.3253470E-01)
number of electron 325.9999940 magnetization
augmentation part 9.2119503 magnetization
Broyden mixing:
rms(total) = 0.18275E+00 rms(broyden)= 0.18127E+00
rms(prec ) = 0.18856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0791
4.3429 4.3429 2.5117 1.9159 1.9159 0.5060 0.5060 0.7421 0.7421 0.9518
0.9518 1.0036 1.0036 0.7759 0.7759 0.5576 0.5576 0.6621 0.6621 0.3595
0.3595 0.4910 0.4910 0.4106 0.2828 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37426.64030680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53374968
PAW double counting = 35040.15902583 -34370.54998309
entropy T*S EENTRO = -0.05971910
eigenvalues EBANDS = -2602.01473540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.78428397 eV
energy without entropy = -443.72456487 energy(sigma->0) = -443.76437760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2363740E-01 (-0.2584981E-02)
number of electron 325.9999940 magnetization
augmentation part 9.2202477 magnetization
Broyden mixing:
rms(total) = 0.14675E+00 rms(broyden)= 0.14655E+00
rms(prec ) = 0.15254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
4.2602 4.2602 2.5288 1.8691 1.8691 0.5060 0.5060 0.7442 0.7442 0.9864
0.9864 0.9687 0.9687 0.7678 0.7678 0.6736 0.6736 0.5572 0.5572 0.2828
0.3595 0.3595 0.4935 0.4935 0.4106 0.5178 0.5178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37425.00818579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44957363
PAW double counting = 34933.99646724 -34264.36274754
entropy T*S EENTRO = -0.06378363
eigenvalues EBANDS = -2603.60693019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80792137 eV
energy without entropy = -443.74413774 energy(sigma->0) = -443.78666016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.8433641E-02 (-0.1548433E-02)
number of electron 325.9999940 magnetization
augmentation part 9.2017054 magnetization
Broyden mixing:
rms(total) = 0.16092E+00 rms(broyden)= 0.16092E+00
rms(prec ) = 0.16677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
4.2915 4.2915 2.5272 1.9012 1.9012 1.2249 1.2249 0.5060 0.5060 0.8031
0.8031 0.9400 0.9400 0.7550 0.7550 0.7099 0.7099 0.6933 0.6933 0.5579
0.5579 0.2828 0.3595 0.3595 0.4106 0.5195 0.4965 0.4965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37428.73868805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64433255
PAW double counting = 35165.67298219 -34496.15346375
entropy T*S EENTRO = -0.06363016
eigenvalues EBANDS = -2599.96557271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.81635501 eV
energy without entropy = -443.75272486 energy(sigma->0) = -443.79514496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.8872815E-02 (-0.1338261E-02)
number of electron 325.9999939 magnetization
augmentation part 9.1832665 magnetization
Broyden mixing:
rms(total) = 0.12446E+00 rms(broyden)= 0.12430E+00
rms(prec ) = 0.12867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
4.0387 4.0387 2.4546 2.0751 2.0751 1.8045 1.8045 0.5060 0.5060 0.7929
0.7929 0.8865 0.7414 0.7414 0.8019 0.8019 0.6894 0.6894 0.7713 0.7240
0.7240 0.5580 0.5580 0.2828 0.3595 0.3595 0.4106 0.4999 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37428.64114256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69667485
PAW double counting = 35134.92644049 -34465.47456178
entropy T*S EENTRO = -0.06937588
eigenvalues EBANDS = -2600.03320223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80748220 eV
energy without entropy = -443.73810631 energy(sigma->0) = -443.78435690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2232665E-02 (-0.3222685E-02)
number of electron 325.9999938 magnetization
augmentation part 9.1990326 magnetization
Broyden mixing:
rms(total) = 0.75779E-01 rms(broyden)= 0.75711E-01
rms(prec ) = 0.79609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
4.1081 4.1081 2.6746 2.6746 2.4965 1.5440 1.5440 0.5060 0.5060 0.7905
0.7905 1.0017 1.0017 0.7692 0.7692 0.6675 0.6675 0.7419 0.7419 0.7238
0.7238 0.5580 0.5580 0.2828 0.3595 0.3595 0.4106 0.5008 0.5008 0.5317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37428.87023328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70079554
PAW double counting = 34984.82713089 -34315.44096279
entropy T*S EENTRO = -0.06981079
eigenvalues EBANDS = -2599.73985400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80524953 eV
energy without entropy = -443.73543874 energy(sigma->0) = -443.78197927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8537093E-03 (-0.9225503E-03)
number of electron 325.9999938 magnetization
augmentation part 9.1854340 magnetization
Broyden mixing:
rms(total) = 0.57543E-01 rms(broyden)= 0.57477E-01
rms(prec ) = 0.59646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
4.1783 4.1783 2.7543 2.7543 2.4924 1.6215 1.6215 0.5060 0.5060 0.7903
0.7903 1.0389 1.0389 0.9469 0.7877 0.7877 0.6667 0.6667 0.7155 0.7155
0.7389 0.5582 0.5582 0.2828 0.3595 0.3595 0.4106 0.4999 0.4999 0.5408
0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37428.24718694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70608218
PAW double counting = 34902.86449989 -34233.50787395
entropy T*S EENTRO = -0.07138114
eigenvalues EBANDS = -2600.33622077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80439582 eV
energy without entropy = -443.73301468 energy(sigma->0) = -443.78060211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1259210E-02 (-0.4994433E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1808170 magnetization
Broyden mixing:
rms(total) = 0.45654E-01 rms(broyden)= 0.45238E-01
rms(prec ) = 0.46614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
4.1552 4.1552 2.4983 2.4983 2.3790 2.3790 1.3847 1.3847 0.5060 0.5060
0.7906 0.7906 0.9828 0.9828 0.8262 0.8262 0.7024 0.7024 0.7915 0.7915
0.6743 0.6743 0.5582 0.5582 0.6789 0.2828 0.3595 0.3595 0.4106 0.5032
0.5032 0.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37427.29024209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68608944
PAW double counting = 34841.88977033 -34172.53247846
entropy T*S EENTRO = -0.07791387
eigenvalues EBANDS = -2601.26856529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80565503 eV
energy without entropy = -443.72774116 energy(sigma->0) = -443.77968374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1241955E-02 (-0.3001094E-03)
number of electron 325.9999938 magnetization
augmentation part 9.1943289 magnetization
Broyden mixing:
rms(total) = 0.46188E-01 rms(broyden)= 0.45906E-01
rms(prec ) = 0.48134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
4.0678 4.0678 2.8932 2.8932 2.2984 2.2984 1.4678 1.4678 0.5060 0.5060
1.2540 0.7904 0.7904 1.0632 0.9376 0.9376 0.7693 0.7693 0.6735 0.6735
0.6964 0.6964 0.5582 0.5582 0.6584 0.2828 0.3595 0.3595 0.4106 0.4989
0.4989 0.5312 0.5312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37427.17568541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66134561
PAW double counting = 34821.86043322 -34152.48652665
entropy T*S EENTRO = -0.07213370
eigenvalues EBANDS = -2601.38201496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80689699 eV
energy without entropy = -443.73476329 energy(sigma->0) = -443.78285242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1504433E-02 (-0.3433583E-03)
number of electron 325.9999938 magnetization
augmentation part 9.1928767 magnetization
Broyden mixing:
rms(total) = 0.37295E-01 rms(broyden)= 0.37265E-01
rms(prec ) = 0.38760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
4.0123 4.0123 3.9445 2.5053 2.1722 2.1722 1.5121 1.5121 1.3386 1.3386
0.5060 0.5060 0.7904 0.7904 0.8760 0.8760 0.7721 0.7721 0.6682 0.6682
0.5582 0.5582 0.6594 0.6594 0.2828 0.3595 0.3595 0.6891 0.5742 0.5742
0.6039 0.4106 0.4993 0.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37425.54171696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60270656
PAW double counting = 34757.44032996 -34088.02958862
entropy T*S EENTRO = -0.07151831
eigenvalues EBANDS = -2602.99329009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80539255 eV
energy without entropy = -443.73387424 energy(sigma->0) = -443.78155312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4565518E-03 (-0.2397851E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1889700 magnetization
Broyden mixing:
rms(total) = 0.17517E-01 rms(broyden)= 0.16968E-01
rms(prec ) = 0.18528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
4.0321 4.0321 4.0530 2.7604 2.3966 2.0965 2.0965 0.5060 0.5060 1.2687
1.2687 0.7903 0.7903 0.9226 0.9226 0.9996 0.7633 0.7633 0.6852 0.6852
0.8209 0.6880 0.6880 0.5583 0.5583 0.7082 0.7082 0.2828 0.3595 0.3595
0.4106 0.5682 0.5682 0.4993 0.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37424.17688065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55715516
PAW double counting = 34684.11038691 -34014.67855563
entropy T*S EENTRO = -0.07605813
eigenvalues EBANDS = -2604.32866858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80493600 eV
energy without entropy = -443.72887787 energy(sigma->0) = -443.77958329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1148473E-02 (-0.5854041E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1944771 magnetization
Broyden mixing:
rms(total) = 0.91484E-02 rms(broyden)= 0.91323E-02
rms(prec ) = 0.95180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
4.9667 4.0042 4.0042 2.8836 2.2906 2.1468 2.1468 0.5060 0.5060 1.3169
1.3169 1.2293 1.2293 0.7904 0.7904 0.7690 0.7690 0.7810 0.7810 0.6781
0.6781 0.8011 0.5582 0.5582 0.6866 0.6866 0.7152 0.3595 0.3595 0.2828
0.6437 0.5797 0.5797 0.4106 0.4994 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37424.03601992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54703459
PAW double counting = 34676.53402136 -34007.09953914
entropy T*S EENTRO = -0.07596346
eigenvalues EBANDS = -2604.46330280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80608447 eV
energy without entropy = -443.73012101 energy(sigma->0) = -443.78076332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2152674E-03 (-0.3576900E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1990039 magnetization
Broyden mixing:
rms(total) = 0.85922E-02 rms(broyden)= 0.85617E-02
rms(prec ) = 0.91523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
5.1816 3.9894 3.9894 2.6231 2.1993 2.1993 2.1324 2.1324 0.5060 0.5060
1.2101 1.2101 0.7904 0.7904 1.0394 1.0394 0.7811 0.7811 0.8117 0.8117
0.6767 0.6767 0.5582 0.5582 0.7312 0.7312 0.7009 0.7009 0.2828 0.3595
0.3595 0.6612 0.5839 0.5839 0.4106 0.4994 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37423.47806025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52821390
PAW double counting = 34658.07949630 -33988.63370335
entropy T*S EENTRO = -0.07669044
eigenvalues EBANDS = -2605.01324081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80629974 eV
energy without entropy = -443.72960930 energy(sigma->0) = -443.78073626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.6060427E-04 (-0.2050737E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1963234 magnetization
Broyden mixing:
rms(total) = 0.85818E-02 rms(broyden)= 0.85695E-02
rms(prec ) = 0.91752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
6.4635 4.0050 4.0050 2.8819 2.3257 2.3257 2.4373 1.5606 1.5606 0.5060
0.5060 0.7904 0.7904 1.0957 1.0957 0.9963 0.9963 0.7669 0.7669 0.6802
0.6802 0.7253 0.7253 0.5583 0.5583 0.7921 0.2828 0.3595 0.3595 0.6965
0.6965 0.6881 0.6881 0.4106 0.4994 0.4994 0.5818 0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37423.12241802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51832899
PAW double counting = 34649.91870782 -33980.46647039
entropy T*S EENTRO = -0.07643521
eigenvalues EBANDS = -2605.36575844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80636035 eV
energy without entropy = -443.72992514 energy(sigma->0) = -443.78088194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.4996544E-04 (-0.2156804E-04)
number of electron 325.9999937 magnetization
augmentation part 9.2006779 magnetization
Broyden mixing:
rms(total) = 0.77040E-02 rms(broyden)= 0.76884E-02
rms(prec ) = 0.80010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
6.6513 3.9985 3.9985 2.9177 2.3944 2.3944 2.4984 1.5850 1.5850 0.5060
0.5060 0.7904 0.7904 1.1420 1.1420 1.1571 1.1571 0.7670 0.7670 0.6783
0.6783 0.7332 0.7332 0.5583 0.5583 0.7250 0.7250 0.2828 0.3595 0.3595
0.7257 0.6750 0.6750 0.6522 0.4106 0.4994 0.4994 0.5711 0.5711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37422.81984832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50437419
PAW double counting = 34640.58377583 -33971.12229540
entropy T*S EENTRO = -0.07629367
eigenvalues EBANDS = -2605.66380785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80641031 eV
energy without entropy = -443.73011664 energy(sigma->0) = -443.78097909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.4623095E-04 (-0.3551951E-05)
number of electron 325.9999937 magnetization
augmentation part 9.2003167 magnetization
Broyden mixing:
rms(total) = 0.67063E-02 rms(broyden)= 0.67056E-02
rms(prec ) = 0.70528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
6.8226 3.9984 3.9984 2.6930 2.5138 2.5138 2.3890 1.7859 1.7859 0.5060
0.5060 0.7904 0.7904 1.1382 1.1382 1.2431 0.9856 0.7681 0.7681 0.8675
0.8675 0.6811 0.6811 0.6944 0.6944 0.5583 0.5583 0.2828 0.3595 0.3595
0.7645 0.7645 0.6629 0.6629 0.6756 0.4106 0.4993 0.4993 0.5800 0.5800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37422.89420320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50967989
PAW double counting = 34648.99985862 -33979.54047524
entropy T*S EENTRO = -0.07643653
eigenvalues EBANDS = -2605.59256499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80645654 eV
energy without entropy = -443.73002002 energy(sigma->0) = -443.78097770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3874484E-06 (-0.1342922E-05)
number of electron 325.9999937 magnetization
augmentation part 9.2003167 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22742.90581070
-Hartree energ DENC = -37422.91469717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51154282
PAW double counting = 34655.55574903 -33986.09635415
entropy T*S EENTRO = -0.07617809
eigenvalues EBANDS = -2605.57420429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80645693 eV
energy without entropy = -443.73027885 energy(sigma->0) = -443.78106424
--------------------------------------------------------------------------------------------------------
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 -89.8798 2 -89.9066 3 -89.8800 4 -89.8859 5 -90.0243
6 -90.0354 7 -89.7670 8 -90.2241 9 -89.7658 10 -90.2162
11 -90.4472 12 -89.8570 13 -89.8893 14 -89.8652 15 -89.9339
16 -90.0267 17 -90.0299 18 -89.8527 19 -90.2119 20 -89.8579
21 -90.2209 22 -89.8780 23 -89.9203 24 -89.8786 25 -89.8758
26 -90.1024 27 -90.0184 28 -89.7333 29 -90.2262 30 -89.7507
31 -90.2177 32 -89.8610 33 -89.8901 34 -89.8631 35 -89.9313
36 -89.9675 37 -90.1184 38 -89.8785 39 -90.2112 40 -89.8969
41 -90.2226 42 -90.4025 43 -76.4900 44 -76.8137 45 -76.9960
46 -76.9997 47 -76.7174 48 -76.6343 49 -76.9984 50 -76.9987
51 -76.5283 52 -76.7567 53 -76.9922 54 -76.9983 55 -76.7944
56 -76.5948 57 -76.9993 58 -76.9946 59 -40.0330 60 -40.2991
61 -40.3312 62 -39.9402 63 -40.6558 64 -40.3275 65 -40.3041
66 -40.3343 67 -39.9249 68 -40.3072 69 -40.3278 70 -39.9822
71 -40.3300 72 -40.2994 73 -38.3530 74 -68.2735 75 -80.6881
76 -80.3473 77 -80.3876 78 -80.9256 79 -78.0556 80 -77.8318
E-fermi : -0.9271 XC(G=0): -5.5386 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0767 2.00000
2 -24.9598 2.00000
3 -24.4342 2.00000
4 -24.4006 2.00000
5 -22.6579 2.00000
6 -21.7382 2.00000
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22 -20.4246 2.00000
23 -15.3724 2.00000
24 -12.3939 2.00000
25 -11.7067 2.00000
26 -11.3928 2.00000
27 -11.3196 2.00000
28 -10.9702 2.00000
29 -10.9417 2.00000
30 -10.7613 2.00000
31 -10.6294 2.00000
32 -10.4601 2.00000
33 -10.4397 2.00000
34 -10.3405 2.00000
35 -10.3238 2.00000
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49 -9.1019 2.00000
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96 -5.0245 2.00000
97 -5.0220 2.00000
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100 -4.8610 2.00000
101 -4.7925 2.00000
102 -4.7504 2.00000
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104 -4.7039 2.00000
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116 -4.2417 2.00000
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118 -4.1446 2.00000
119 -4.1396 2.00000
120 -4.0711 2.00000
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122 -4.0188 2.00000
123 -3.7850 2.00000
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125 -3.7436 2.00000
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127 -3.6129 2.00000
128 -3.5625 2.00000
129 -3.5222 2.00000
130 -3.5082 2.00000
131 -3.4916 2.00000
132 -3.4724 2.00000
133 -3.2292 2.00000
134 -3.1881 2.00000
135 -3.1134 2.00000
136 -2.7503 2.00000
137 -2.6676 2.00000
138 -2.6556 2.00000
139 -2.5794 2.00000
140 -2.4885 2.00000
141 -2.3593 2.00000
142 -2.3493 2.00000
143 -2.3406 2.00000
144 -2.3247 2.00000
145 -2.3019 2.00000
146 -2.2782 2.00000
147 -2.2633 2.00000
148 -2.2480 2.00000
149 -2.1986 2.00000
150 -2.1641 2.00000
151 -2.1329 2.00000
152 -1.9974 2.00000
153 -1.9827 2.00000
154 -1.9484 2.00000
155 -1.8296 2.00000
156 -1.7683 2.00000
157 -1.6642 2.00000
158 -1.5320 2.00016
159 -1.4780 2.00069
160 -1.2064 2.06378
161 -1.0262 1.73534
162 -0.9954 1.54261
163 -0.9222 0.95882
164 -0.6783 -0.07080
165 0.2764 -0.00000
166 0.6004 -0.00000
167 0.6078 -0.00000
168 0.6676 -0.00000
169 0.6717 -0.00000
170 0.6770 -0.00000
171 0.8567 -0.00000
172 0.8809 -0.00000
173 0.9308 -0.00000
174 0.9654 -0.00000
175 1.0258 -0.00000
176 1.1690 -0.00000
177 1.1900 -0.00000
178 1.3368 -0.00000
179 1.5338 -0.00000
180 1.5678 -0.00000
181 1.6770 -0.00000
182 1.6818 -0.00000
183 2.0413 -0.00000
184 2.0469 -0.00000
185 2.1071 -0.00000
186 2.1830 -0.00000
187 2.2208 -0.00000
188 2.2460 -0.00000
189 2.3669 -0.00000
190 2.4068 -0.00000
191 2.4276 -0.00000
192 2.4518 -0.00000
193 2.4850 -0.00000
194 2.5167 -0.00000
195 2.5443 -0.00000
196 2.7734 -0.00000
197 2.7783 -0.00000
198 2.8397 -0.00000
199 2.9621 -0.00000
200 3.1090 -0.00000
201 3.1368 -0.00000
202 3.1458 -0.00000
203 3.1615 -0.00000
204 3.1669 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0749 2.00000
2 -24.9605 2.00000
3 -24.4334 2.00000
4 -24.4002 2.00000
5 -22.6571 2.00000
6 -21.5811 2.00000
7 -21.5791 2.00000
8 -21.5478 2.00000
9 -21.5459 2.00000
10 -21.4470 2.00000
11 -21.3968 2.00000
12 -21.0085 2.00000
13 -20.8872 2.00000
14 -20.8849 2.00000
15 -20.8476 2.00000
16 -20.8448 2.00000
17 -20.8217 2.00000
18 -20.6365 2.00000
19 -20.6070 2.00000
20 -20.5793 2.00000
21 -20.5146 2.00000
22 -20.4544 2.00000
23 -15.3715 2.00000
24 -11.8663 2.00000
25 -11.8587 2.00000
26 -11.2270 2.00000
27 -11.2213 2.00000
28 -10.9998 2.00000
29 -10.9724 2.00000
30 -10.8587 2.00000
31 -10.8511 2.00000
32 -10.7457 2.00000
33 -10.6627 2.00000
34 -10.5626 2.00000
35 -10.5493 2.00000
36 -10.3662 2.00000
37 -10.3270 2.00000
38 -10.3158 2.00000
39 -10.2877 2.00000
40 -9.7489 2.00000
41 -9.7258 2.00000
42 -9.6937 2.00000
43 -9.6010 2.00000
44 -9.5931 2.00000
45 -9.4734 2.00000
46 -9.4242 2.00000
47 -9.4208 2.00000
48 -9.3969 2.00000
49 -9.3435 2.00000
50 -8.6983 2.00000
51 -8.6965 2.00000
52 -8.6448 2.00000
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62 -7.4912 2.00000
63 -7.4581 2.00000
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70 -6.6928 2.00000
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80 -5.9082 2.00000
81 -5.8356 2.00000
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84 -5.6458 2.00000
85 -5.6007 2.00000
86 -5.5511 2.00000
87 -5.4999 2.00000
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90 -5.4000 2.00000
91 -5.3897 2.00000
92 -5.3519 2.00000
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94 -5.2230 2.00000
95 -5.2013 2.00000
96 -5.1548 2.00000
97 -5.0309 2.00000
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99 -4.9714 2.00000
100 -4.9571 2.00000
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103 -4.8846 2.00000
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106 -4.7000 2.00000
107 -4.6793 2.00000
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127 -3.8384 2.00000
128 -3.7070 2.00000
129 -3.6736 2.00000
130 -3.4672 2.00000
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133 -3.3691 2.00000
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135 -3.2810 2.00000
136 -3.1294 2.00000
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138 -3.1072 2.00000
139 -3.1011 2.00000
140 -3.0486 2.00000
141 -2.9202 2.00000
142 -2.9034 2.00000
143 -2.7469 2.00000
144 -2.7029 2.00000
145 -2.6388 2.00000
146 -2.3658 2.00000
147 -2.3622 2.00000
148 -2.3006 2.00000
149 -2.2577 2.00000
150 -2.2486 2.00000
151 -2.1961 2.00000
152 -2.1777 2.00000
153 -2.0867 2.00000
154 -2.0714 2.00000
155 -2.0070 2.00000
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158 -1.8627 2.00000
159 -1.8490 2.00000
160 -1.7208 2.00000
161 -1.7140 2.00000
162 -1.5298 2.00017
163 -1.0214 1.70813
164 -0.9298 1.02292
165 0.3445 -0.00000
166 0.3613 -0.00000
167 0.8156 -0.00000
168 0.8269 -0.00000
169 1.5150 -0.00000
170 1.5378 -0.00000
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173 1.6010 -0.00000
174 1.6314 -0.00000
175 1.7589 -0.00000
176 1.7619 -0.00000
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180 2.1858 -0.00000
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204 3.6143 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.9592 2.00000
3 -24.4337 2.00000
4 -24.4003 2.00000
5 -22.6574 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength 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 28728.36341-34179.61759 28194.09442 102.87440 -52.30697 -76.12400
Hartree 33144.29755-27890.63723 32169.08981 74.33295 -55.92535 -58.75031
E(xc) -1327.92761 -1329.29328 -1327.45362 0.03851 0.13255 -0.14068
Local -66126.74869 57813.26774-64598.66336 -184.08845 105.13546 127.51672
n-local 892.67511 908.17174 908.50291 0.77871 -1.97673 3.16679
augment -23.06239 -21.67161 -23.42265 0.12771 0.58698 1.73305
Kinetic 4562.46438 4540.64860 4514.42731 4.30937 5.50653 1.02054
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3815817 -14.5749841 -18.8685290 -1.6268073 1.1524725 -1.5778906
in kB -4.0994585 -11.1025990 -14.3732377 -1.2392322 0.8779042 -1.2019695
external PRESSURE = -9.8584317 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
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length of vectors
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0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.565E+02 0.237E+02 0.207E+02 -.594E+01 0.255E-03 0.985E-02 0.136E-02
0.405E+02 -.861E+02 0.313E+02 -.457E+02 0.870E+02 -.359E+02 0.514E+01 -.958E+00 0.453E+01 0.223E-03 -.356E-02 -.265E-05
-.412E+02 0.109E+03 -.308E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.833E+00 -.466E+01 0.429E-03 0.145E-02 0.365E-03
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.877E+00 0.469E+01 0.435E-03 0.134E-02 -.439E-03
0.418E+02 -.852E+02 -.290E+02 -.469E+02 0.863E+02 0.335E+02 0.513E+01 -.109E+01 -.447E+01 0.605E-03 -.367E-02 -.749E-03
0.480E+02 -.118E+03 -.542E+00 -.545E+02 0.124E+03 -.223E+01 0.589E+01 -.587E+01 0.264E+01 -.984E-03 -.419E-02 0.117E-02
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.871E+00 -.469E+01 0.457E-03 0.133E-02 0.269E-03
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.872E+00 0.464E+01 0.370E-03 0.142E-02 -.221E-03
-.363E+02 -.114E+03 0.229E+02 0.419E+02 0.120E+03 -.231E+02 -.565E+01 -.581E+01 0.106E+00 0.579E-03 -.438E-02 -.809E-03
0.372E+02 -.822E+02 0.302E+02 -.424E+02 0.832E+02 -.346E+02 0.513E+01 -.951E+00 0.444E+01 0.176E-03 -.373E-02 -.147E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.841E+00 -.467E+01 0.219E-03 0.138E-02 0.330E-03
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.878E+00 0.470E+01 0.398E-03 0.134E-02 -.414E-03
0.351E+02 -.847E+02 -.336E+02 -.403E+02 0.857E+02 0.382E+02 0.511E+01 -.991E+00 -.451E+01 0.681E-03 -.364E-02 -.785E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.871E+00 -.469E+01 0.394E-03 0.131E-02 0.233E-03
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.846E+00 0.465E+01 0.323E-03 0.137E-02 -.340E-05
0.761E+01 -.503E+02 -.514E+01 -.633E+01 0.404E+02 0.295E+01 -.108E+01 0.787E+01 0.178E+01 -.700E-02 0.194E-01 0.960E-02
0.209E+02 -.473E+03 -.342E+02 -.236E+02 0.485E+03 0.372E+02 0.308E+01 -.131E+02 -.329E+01 -.179E-01 -.285E-01 0.232E-01
-.207E+03 -.752E+03 -.742E+02 0.249E+03 0.766E+03 0.674E+02 -.422E+02 -.139E+02 0.683E+01 0.206E-01 -.304E-01 0.193E-01
0.133E+00 -.750E+03 0.347E+03 0.732E+01 0.766E+03 -.392E+03 -.762E+01 -.164E+02 0.450E+02 -.203E-01 -.397E-01 -.277E-01
0.465E+02 -.779E+03 -.334E+03 -.580E+02 0.795E+03 0.377E+03 0.115E+02 -.166E+02 -.431E+02 0.900E-02 -.235E-01 0.263E-01
0.185E+03 -.739E+03 0.409E+02 -.222E+03 0.750E+03 -.318E+02 0.380E+02 -.112E+02 -.940E+01 -.179E-01 -.292E-01 -.779E-02
0.965E+02 -.898E+03 -.138E+03 -.102E+03 0.948E+03 0.147E+03 0.453E+01 -.469E+02 -.765E+01 -.236E-01 0.396E-01 0.348E-01
-.170E+03 -.809E+03 0.236E+03 0.173E+03 0.813E+03 -.239E+03 -.235E+01 -.540E+01 0.266E+01 0.126E-01 0.381E-01 -.176E-01
-----------------------------------------------------------------------------------------------
-.730E+02 0.536E+02 0.210E+02 0.000E+00 0.796E-12 -.142E-12 0.731E+02 -.533E+02 -.210E+02 -.373E-01 -.308E+00 0.652E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50128 7.77865 0.68140 -0.002904 0.004051 0.010782
6.50448 9.75390 4.81917 -0.009710 0.005698 -0.023971
0.75328 7.77541 2.09200 -0.000853 0.002424 -0.012735
0.75466 9.70421 3.44372 -0.000757 -0.005208 0.018755
6.56195 13.71683 4.73259 -0.061768 -0.122279 -0.027681
0.79112 13.60800 3.32683 0.033035 0.054756 0.035363
6.49941 11.60835 0.71261 0.051705 -0.014275 -0.027775
6.47440 5.80797 4.79169 0.003166 -0.003408 0.005790
0.76008 11.60754 2.08826 0.011756 0.001623 0.003635
0.72639 5.78931 3.40242 0.001096 -0.006993 -0.004212
2.56391 16.69564 5.70842 0.005978 -0.131375 -0.217188
6.50375 7.79258 6.11703 0.001041 -0.003738 0.013913
6.50692 9.71852 10.17748 -0.000671 -0.025464 -0.022949
0.75544 7.80487 7.52115 0.003973 -0.013452 -0.024668
0.76246 9.78261 8.80384 -0.004227 -0.008431 0.044913
6.49866 13.59777 10.29514 0.167899 0.116930 -0.103964
0.75428 13.73520 8.91880 0.076799 -0.667597 0.204254
6.51458 11.75120 6.08785 -0.001153 0.014301 -0.004950
6.47502 5.78783 10.21608 0.001072 -0.003268 0.005723
0.75947 11.76140 7.49914 0.004025 0.283158 0.145201
0.72791 5.81139 8.83068 0.001450 -0.017103 -0.000823
2.66927 7.77806 0.68222 0.001781 -0.001143 0.007684
2.67505 9.74477 4.81279 0.001614 0.043799 -0.011623
4.58543 7.77957 2.09138 0.001356 -0.001983 -0.012176
4.59239 9.70794 3.44376 -0.001169 -0.043186 0.022701
2.71069 13.67944 4.70594 0.058886 0.225568 0.163978
4.64571 13.63728 3.34422 -0.041543 0.069830 0.038481
2.68960 11.60765 0.72419 -0.033617 -0.009111 -0.028925
2.64296 5.80184 4.79031 0.000620 -0.003968 0.004801
4.60198 11.62564 2.11475 -0.000123 -0.024259 -0.036382
4.55885 5.79228 3.40193 0.002405 -0.002548 -0.005677
2.66919 7.78618 6.11609 0.004728 0.004270 0.008381
2.67896 9.71948 10.18227 -0.001582 -0.009731 -0.012215
4.58634 7.79748 7.51596 0.000476 -0.000673 -0.011115
4.59242 9.77145 8.80143 -0.000117 0.010916 0.023753
2.67941 13.59183 10.30705 -0.157178 0.038080 -0.023867
4.57877 13.68138 8.91889 -0.063662 0.074598 -0.120421
2.68211 11.73381 6.09898 -0.032761 0.120299 -0.037066
2.64296 5.78745 10.21721 0.002714 -0.006392 0.005814
4.59998 11.75773 7.50224 -0.007142 0.020535 0.029053
4.55866 5.80699 8.83075 0.001858 -0.008426 -0.003875
4.61207 16.72720 8.02790 -0.136468 0.210619 -0.247093
2.74555 15.05085 5.62225 -0.207594 -0.152590 0.002475
0.85734 14.92965 2.29088 0.020152 -0.006091 0.033757
2.55847 4.50441 5.86478 0.003079 -0.000467 -0.000258
0.64065 4.48158 2.34003 0.003450 -0.001205 0.001383
2.77383 14.91091 0.50266 0.068648 -0.011827 -0.010640
0.96817 15.17217 8.18529 0.579317 -0.130747 0.004780
2.55722 4.48271 0.44587 0.002881 -0.000840 -0.003831
0.64299 4.52500 7.74298 0.002799 -0.003629 0.000418
6.53439 15.05096 5.69973 -0.045678 -0.095572 0.045193
4.70532 14.93801 2.28542 0.056218 -0.038949 0.028279
6.38907 4.51211 5.86810 0.002751 -0.001370 -0.000680
4.47461 4.48503 2.33897 0.002917 -0.000633 0.003227
6.60665 14.92681 0.48004 -0.002556 -0.017174 -0.015615
4.54483 15.07699 8.05048 0.070206 0.037912 0.092679
6.38994 4.48359 0.44526 0.003854 0.000683 -0.004112
4.47338 4.51888 7.74513 0.004143 -0.002704 0.001225
0.09471 15.03320 1.63931 -0.041385 0.002336 -0.027360
7.14990 4.42623 6.51969 0.000068 -0.000488 -0.003054
1.39996 4.39038 1.68917 -0.001623 -0.001252 0.000850
2.00950 15.03326 1.14961 -0.018296 0.012431 0.020881
0.29608 15.79705 7.90047 -0.634157 0.462655 -0.129070
7.14860 4.39311 1.09725 -0.001147 -0.001554 -0.003340
1.40528 4.43350 7.09407 -0.000155 -0.004256 -0.001060
7.23609 15.73289 5.66573 0.032169 0.177429 -0.059016
3.93623 15.04054 1.63827 -0.047612 0.013224 0.012088
3.31832 4.41778 6.51698 0.001840 0.000297 -0.002232
5.23321 4.39372 1.68716 -0.001062 0.000593 0.002549
5.84574 15.03582 1.13337 -0.069278 0.069550 0.072888
3.31655 4.39236 1.09686 -0.001412 -0.000307 -0.002025
5.23518 4.43099 7.09494 -0.000100 -0.003904 0.000311
3.37876 18.83469 7.05159 0.198790 -1.996086 -0.396166
3.53584 17.38830 6.89180 0.413884 -1.177024 -0.220154
6.16707 17.09828 7.81249 -0.278038 -0.082066 0.046812
2.76739 17.17658 4.19938 -0.191860 0.077244 0.216670
4.24528 17.23512 9.50384 0.127489 -0.104082 -0.185931
0.96670 16.92938 6.03800 0.620733 -0.066844 -0.306796
3.26211 19.73714 7.24075 -0.940293 3.725221 1.365987
4.48693 18.94193 5.53957 0.384829 -0.845357 -0.352736
-----------------------------------------------------------------------------------
total drift: 0.026647 -0.004522 0.024060
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.8064569301 eV
energy without entropy= -443.7302788450 energy(sigma->0) = -443.78106424
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.924 0.057 1.706
2 0.724 0.927 0.061 1.712
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.923 0.167 1.795
6 0.710 0.925 0.152 1.788
7 0.726 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.149 1.772
11 0.624 0.929 0.459 2.011
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.707
15 0.724 0.922 0.060 1.706
16 0.712 0.923 0.152 1.788
17 0.705 0.918 0.174 1.797
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.910 0.167 1.781
27 0.711 0.920 0.152 1.783
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.940 0.059 1.725
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.924 0.153 1.788
37 0.704 0.916 0.169 1.790
38 0.725 0.917 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.623 0.935 0.469 2.027
43 1.237 2.963 0.005 4.205
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.242 2.966 0.010 4.218
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.245 2.945 0.010 4.200
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.137 0.006 0.000 0.143
63 0.151 0.006 0.000 0.158
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 0.152
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.147 0.010 0.001 0.158
74 0.999 2.111 0.007 3.116
75 1.473 3.749 0.005 5.227
76 1.475 3.747 0.006 5.227
77 1.475 3.746 0.006 5.226
78 1.472 3.746 0.004 5.222
79 1.475 3.759 0.008 5.242
80 1.496 3.575 0.001 5.071
--------------------------------------------------
tot 61.84 110.36 4.99 177.20
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 871.682
User time (sec): 869.255
System time (sec): 2.428
Elapsed time (sec): 871.695
Maximum memory used (kb): 1611768.
Average memory used (kb): N/A
Minor page faults: 236554
Major page faults: 0
Voluntary context switches: 9084