./iterations/neb0_image05_iter1_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 07:51:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.857 0.542 0.438- 51 1.63 6 2.36 27 2.37 18 2.39
6 0.103 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.350 0.656 0.519- 76 1.51 43 1.66 78 1.67 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39
17 0.101 0.542 0.821- 48 1.61 16 2.37 36 2.39 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.540 0.435- 43 1.63 6 2.36 27 2.36 38 2.37
27 0.606 0.540 0.311- 52 1.67 26 2.36 5 2.37 30 2.38
28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.351 0.537 0.952- 47 1.67 28 2.35 37 2.37 17 2.39
37 0.599 0.540 0.821- 56 1.64 36 2.37 40 2.38 16 2.39
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.598 0.661 0.741- 77 1.60 75 1.60 56 1.65 74 1.68
43 0.338 0.591 0.525- 26 1.63 11 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.67
48 0.108 0.600 0.761- 63 0.80 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.859 0.593 0.529- 66 0.98 5 1.63
52 0.616 0.590 0.209- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.594 0.596 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.065 0.624 0.724- 48 0.80
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.528- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.450 0.740 0.643-
74 0.463 0.686 0.634- 42 1.68 11 1.70
75 0.799 0.677 0.722- 42 1.60
76 0.333 0.681 0.393- 11 1.51
77 0.551 0.681 0.876- 42 1.60
78 0.144 0.667 0.563- 11 1.67
79 0.430 0.793 0.665-
80 0.558 0.727 0.511-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848691630 0.307383150 0.062822800
0.849213140 0.385211140 0.444419150
0.098564070 0.307228630 0.192776230
0.098928660 0.383277720 0.317852930
0.857142870 0.542030830 0.437565730
0.103163760 0.537434000 0.306348160
0.847903050 0.458574110 0.066005300
0.845050790 0.229501620 0.442130020
0.099131940 0.458400530 0.192450010
0.094936480 0.228790060 0.313934550
0.349890960 0.655970590 0.518525660
0.848993570 0.307860630 0.564648870
0.849303330 0.383952360 0.938919190
0.098787650 0.308598590 0.694055940
0.099863500 0.386931190 0.812639720
0.851459790 0.537182890 0.950125850
0.101380610 0.541947690 0.821018430
0.850697890 0.464200160 0.561475540
0.845035300 0.228750280 0.942646850
0.100149850 0.465339470 0.691572020
0.095134210 0.229758810 0.814990510
0.348624310 0.307380090 0.062918260
0.349444810 0.384694860 0.443860780
0.598732060 0.307462680 0.192682630
0.599653620 0.383586350 0.317765330
0.352131110 0.539513890 0.434970030
0.605691190 0.540392430 0.310814000
0.351702800 0.458392060 0.067428310
0.344909110 0.229244070 0.442058290
0.600927910 0.460031220 0.196762970
0.595008380 0.228997960 0.313921840
0.348426460 0.307528810 0.564541960
0.350074080 0.384013310 0.939332410
0.598639580 0.308119470 0.693400250
0.599653290 0.386094650 0.812214540
0.351113360 0.536869650 0.952032800
0.599064570 0.540369490 0.821171490
0.350315300 0.463147100 0.561998740
0.345070700 0.228758020 0.942773660
0.600598160 0.464341470 0.691417030
0.595007080 0.229508460 0.814887960
0.597760380 0.660589480 0.740729190
0.338280010 0.590692290 0.525197020
0.112409490 0.589587840 0.210506590
0.334055140 0.177866520 0.540901260
0.083870040 0.177085670 0.216011230
0.362061390 0.589140190 0.046336380
0.107854600 0.600164190 0.761215700
0.334016950 0.177196290 0.041073750
0.084222400 0.179011890 0.714406510
0.858988760 0.593312300 0.528790880
0.616220750 0.589893340 0.208671140
0.833929850 0.178235010 0.541275550
0.584207470 0.177325840 0.215888000
0.862022670 0.589705050 0.043925870
0.593616000 0.595621520 0.742868460
0.834139280 0.177198190 0.040980000
0.584010810 0.178643940 0.714655540
0.012482140 0.593789950 0.150532630
0.933142030 0.174963710 0.601475920
0.182832760 0.173560620 0.155845820
0.262301560 0.593707410 0.106689720
0.065233290 0.624017110 0.723586310
0.933033130 0.173705890 0.101243850
0.183623060 0.175398950 0.654455710
0.946840130 0.621160100 0.528263170
0.514049830 0.594362680 0.150732850
0.433095710 0.174562070 0.601190460
0.683132590 0.173794290 0.155674820
0.762637420 0.593706650 0.105300540
0.433038440 0.173709020 0.101220910
0.683316450 0.175229750 0.654554190
0.450017160 0.739633980 0.643483840
0.463117020 0.686027600 0.633525740
0.798603300 0.676528780 0.721597480
0.332859820 0.681373200 0.392769540
0.550848310 0.680583670 0.876304270
0.143664880 0.666603990 0.562520860
0.429950050 0.792558430 0.664835580
0.558346680 0.727416430 0.511137260
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)
0.84869163 0.30738315 0.06282280
0.84921314 0.38521114 0.44441915
0.09856407 0.30722863 0.19277623
0.09892866 0.38327772 0.31785293
0.85714287 0.54203083 0.43756573
0.10316376 0.53743400 0.30634816
0.84790305 0.45857411 0.06600530
0.84505079 0.22950162 0.44213002
0.09913194 0.45840053 0.19245001
0.09493648 0.22879006 0.31393455
0.34989096 0.65597059 0.51852566
0.84899357 0.30786063 0.56464887
0.84930333 0.38395236 0.93891919
0.09878765 0.30859859 0.69405594
0.09986350 0.38693119 0.81263972
0.85145979 0.53718289 0.95012585
0.10138061 0.54194769 0.82101843
0.85069789 0.46420016 0.56147554
0.84503530 0.22875028 0.94264685
0.10014985 0.46533947 0.69157202
0.09513421 0.22975881 0.81499051
0.34862431 0.30738009 0.06291826
0.34944481 0.38469486 0.44386078
0.59873206 0.30746268 0.19268263
0.59965362 0.38358635 0.31776533
0.35213111 0.53951389 0.43497003
0.60569119 0.54039243 0.31081400
0.35170280 0.45839206 0.06742831
0.34490911 0.22924407 0.44205829
0.60092791 0.46003122 0.19676297
0.59500838 0.22899796 0.31392184
0.34842646 0.30752881 0.56454196
0.35007408 0.38401331 0.93933241
0.59863958 0.30811947 0.69340025
0.59965329 0.38609465 0.81221454
0.35111336 0.53686965 0.95203280
0.59906457 0.54036949 0.82117149
0.35031530 0.46314710 0.56199874
0.34507070 0.22875802 0.94277366
0.60059816 0.46434147 0.69141703
0.59500708 0.22950846 0.81488796
0.59776038 0.66058948 0.74072919
0.33828001 0.59069229 0.52519702
0.11240949 0.58958784 0.21050659
0.33405514 0.17786652 0.54090126
0.08387004 0.17708567 0.21601123
0.36206139 0.58914019 0.04633638
0.10785460 0.60016419 0.76121570
0.33401695 0.17719629 0.04107375
0.08422240 0.17901189 0.71440651
0.85898876 0.59331230 0.52879088
0.61622075 0.58989334 0.20867114
0.83392985 0.17823501 0.54127555
0.58420747 0.17732584 0.21588800
0.86202267 0.58970505 0.04392587
0.59361600 0.59562152 0.74286846
0.83413928 0.17719819 0.04098000
0.58401081 0.17864394 0.71465554
0.01248214 0.59378995 0.15053263
0.93314203 0.17496371 0.60147592
0.18283276 0.17356062 0.15584582
0.26230156 0.59370741 0.10668972
0.06523329 0.62401711 0.72358631
0.93303313 0.17370589 0.10124385
0.18362306 0.17539895 0.65445571
0.94684013 0.62116010 0.52826317
0.51404983 0.59436268 0.15073285
0.43309571 0.17456207 0.60119046
0.68313259 0.17379429 0.15567482
0.76263742 0.59370665 0.10530054
0.43303844 0.17370902 0.10122091
0.68331645 0.17522975 0.65455419
0.45001716 0.73963398 0.64348384
0.46311702 0.68602760 0.63352574
0.79860330 0.67652878 0.72159748
0.33285982 0.68137320 0.39276954
0.55084831 0.68058367 0.87630427
0.14366488 0.66660399 0.56252086
0.42995005 0.79255843 0.66483558
0.55834668 0.72741643 0.51113726
position of ions in cartesian coordinates (Angst):
6.50360883 7.78484713 0.68082702
6.50760521 9.75593437 4.81628588
0.75530632 7.78093373 2.08916613
0.75810021 9.70696819 3.44465484
6.56837153 13.72758121 4.74201358
0.79055421 13.61116097 3.31997466
6.49756586 11.61393962 0.71531660
6.47570871 5.81240393 4.79147798
0.75965797 11.60954350 2.08563080
0.72750774 5.79438282 3.40219034
2.68124942 16.61324236 5.61939739
6.50592263 7.79693989 6.11924661
6.50829635 9.72405426 10.17531138
0.75701964 7.81562961 7.52166468
0.76526399 9.79949670 8.80678793
6.52482152 13.60480131 10.29676087
0.77688975 13.72547559 8.89759019
6.51898300 11.75642609 6.08485641
6.47559001 5.79337534 10.21570900
0.76745832 11.78528049 7.49474579
0.72902296 5.81891757 8.83226405
2.67154295 7.78476964 0.68186154
2.67783052 9.74285896 4.81023468
4.58814365 7.78686133 2.08815176
4.59520566 9.71478462 3.44370550
2.69841591 13.66383668 4.71388331
4.64147216 13.68608676 3.36837213
2.69513373 11.60932899 0.73073813
2.64307300 5.80588117 4.79070062
4.60497067 11.65084268 2.13237146
4.55960872 5.79964813 3.40205260
2.67002681 7.78853615 6.11808800
2.68265268 9.72559789 10.17978955
4.58743497 7.80349532 7.51455879
4.59520313 9.77831032 8.80218015
2.69061679 13.59686813 10.31742698
4.59069171 13.68550578 8.89924894
2.68450118 11.72975608 6.09052647
2.64431128 5.79357137 10.21708327
4.60244376 11.76000494 7.49306612
4.55959875 5.81257716 8.83115269
4.58069757 16.73022129 8.02747482
2.59227354 14.95999107 5.69169666
0.86140516 14.93201955 2.28131465
2.55989794 4.50468306 5.86188759
0.64270450 4.48490710 2.34096986
2.77451264 14.92068228 0.50215940
0.82650059 15.19987831 8.24949246
2.55960529 4.48770868 0.44512691
0.64540467 4.53369093 7.74220909
6.58251677 15.02634597 5.73064425
4.72216123 14.93975671 2.26142340
6.39048783 4.51401551 5.86594387
4.47684026 4.49098969 2.33963439
6.60576592 14.93498804 0.47603607
4.54893877 15.08482974 8.05065865
6.39209272 4.48775680 0.44411091
4.47533324 4.52437215 7.74490790
0.09565189 15.03844303 1.63136125
7.15076069 4.43116591 6.51835093
1.40106572 4.39563097 1.68894167
2.01004308 15.03635261 1.15622423
0.49988922 15.80398213 7.84169297
7.14992618 4.39931011 1.09720593
1.40712187 4.44218889 7.09250669
7.25573060 15.73162492 5.72492532
3.93921525 15.05294811 1.63353109
3.31885574 4.42099390 6.51525732
5.23491335 4.40154895 1.68708850
5.84416681 15.03633336 1.14116933
3.31841687 4.39938938 1.09695732
5.23632229 4.43790369 7.09357394
3.44852650 18.73211810 6.97360168
3.54891204 17.37447220 6.86568316
6.11977695 17.13390319 7.82013951
2.55073809 17.25659394 4.25654563
4.22120568 17.23659814 9.49673721
1.10091834 16.88254597 6.09618482
3.29475023 20.07249331 7.20499604
4.27866644 18.42269399 5.53932738
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2350
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) : 0.2100654E+04 (-0.1161578E+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 = 23043.34612941
-Hartree energ DENC = -37210.72642664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34612967
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02536101
eigenvalues EBANDS = -542.42475008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.65379626 eV
energy without entropy = 2100.62843525 energy(sigma->0) = 2100.64534259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237908E+04 (-0.2147157E+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 = 23043.34612941
-Hartree energ DENC = -37210.72642664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34612967
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01483356
eigenvalues EBANDS = -2780.32246275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.25444386 eV
energy without entropy = -137.26927742 energy(sigma->0) = -137.25938838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3251548E+03 (-0.3205331E+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 = 23043.34612941
-Hartree energ DENC = -37210.72642664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34612967
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02750214
eigenvalues EBANDS = -3105.43493707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.40925387 eV
energy without entropy = -462.38175174 energy(sigma->0) = -462.40008649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1275630E+02 (-0.1270242E+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 = 23043.34612941
-Hartree energ DENC = -37210.72642664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34612967
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02653403
eigenvalues EBANDS = -3118.19220021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.16554891 eV
energy without entropy = -475.13901488 energy(sigma->0) = -475.15670423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5023412E+00 (-0.5020556E+00)
number of electron 325.9999731 magnetization
augmentation part 12.3618416 magnetization
Broyden mixing:
rms(total) = 0.43568E+01 rms(broyden)= 0.43536E+01
rms(prec ) = 0.45523E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37210.72642664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34612967
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02651345
eigenvalues EBANDS = -3118.69456200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.66789011 eV
energy without entropy = -475.64137667 energy(sigma->0) = -475.65905230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3051176E+02 (-0.1503029E+02)
number of electron 325.9999765 magnetization
augmentation part 9.1491687 magnetization
Broyden mixing:
rms(total) = 0.29145E+01 rms(broyden)= 0.29118E+01
rms(prec ) = 0.30002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8319
0.8319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37612.06208827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38455930
PAW double counting = 20017.86574598 -19349.36664052
entropy T*S EENTRO = -0.06180365
eigenvalues EBANDS = -2707.14391115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15613470 eV
energy without entropy = -445.09433105 energy(sigma->0) = -445.13553348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1079646E+01 (-0.5068613E+01)
number of electron 325.9999766 magnetization
augmentation part 9.3582884 magnetization
Broyden mixing:
rms(total) = 0.15584E+01 rms(broyden)= 0.15557E+01
rms(prec ) = 0.16461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9300
1.2202 0.6399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37642.10393940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.75460535
PAW double counting = 26390.25816142 -25720.95404243
entropy T*S EENTRO = -0.01821039
eigenvalues EBANDS = -2679.24106704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07648887 eV
energy without entropy = -444.05827849 energy(sigma->0) = -444.07041875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1121277E+01 (-0.6601670E+00)
number of electron 325.9999763 magnetization
augmentation part 8.9927417 magnetization
Broyden mixing:
rms(total) = 0.98216E+00 rms(broyden)= 0.97840E+00
rms(prec ) = 0.10334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
1.3769 1.1837 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37662.31407035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.47754267
PAW double counting = 30774.43083154 -30105.62352848
entropy T*S EENTRO = 0.02538255
eigenvalues EBANDS = -2661.17937352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95521198 eV
energy without entropy = -442.98059453 energy(sigma->0) = -442.96367283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.9084713E+00 (-0.6211708E+00)
number of electron 325.9999759 magnetization
augmentation part 8.9186622 magnetization
Broyden mixing:
rms(total) = 0.13127E+01 rms(broyden)= 0.13064E+01
rms(prec ) = 0.14180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8447
1.4660 1.1710 0.5029 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37671.03879286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.06615586
PAW double counting = 33327.18980273 -32658.24830934
entropy T*S EENTRO = -0.10027891
eigenvalues EBANDS = -2653.14332174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04674064 eV
energy without entropy = -441.94646173 energy(sigma->0) = -442.01331434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5349360E-01 (-0.2047398E+01)
number of electron 325.9999760 magnetization
augmentation part 9.1720855 magnetization
Broyden mixing:
rms(total) = 0.78751E+00 rms(broyden)= 0.77802E+00
rms(prec ) = 0.83113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
1.8221 0.9283 0.9283 0.5912 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37680.22426839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.16741901
PAW double counting = 33639.61728280 -32970.45859054
entropy T*S EENTRO = 0.01952599
eigenvalues EBANDS = -2644.44960674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.10023424 eV
energy without entropy = -442.11976024 energy(sigma->0) = -442.10674291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.2035162E+00 (-0.5737923E+00)
number of electron 325.9999763 magnetization
augmentation part 9.5204547 magnetization
Broyden mixing:
rms(total) = 0.54121E+00 rms(broyden)= 0.53600E+00
rms(prec ) = 0.60417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
2.2544 0.9099 0.9099 0.6029 0.6029 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37699.71995435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42826546
PAW double counting = 34518.76494403 -33849.48520831
entropy T*S EENTRO = -0.04976231
eigenvalues EBANDS = -2626.06300619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.89671806 eV
energy without entropy = -441.84695575 energy(sigma->0) = -441.88013062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.5704773E-01 (-0.4817786E+00)
number of electron 325.9999761 magnetization
augmentation part 9.1339167 magnetization
Broyden mixing:
rms(total) = 0.54203E+00 rms(broyden)= 0.53815E+00
rms(prec ) = 0.59170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
2.3704 1.4146 0.8863 0.8566 0.5328 0.5328 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37709.82469837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92799841
PAW double counting = 35426.03240010 -34756.99884245
entropy T*S EENTRO = 0.02108524
eigenvalues EBANDS = -2617.33971233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.95376579 eV
energy without entropy = -441.97485103 energy(sigma->0) = -441.96079420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2623233E+00 (-0.2407610E+00)
number of electron 325.9999763 magnetization
augmentation part 9.3647846 magnetization
Broyden mixing:
rms(total) = 0.29457E+00 rms(broyden)= 0.29063E+00
rms(prec ) = 0.33473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
2.3916 1.7937 0.8742 0.8742 0.7091 0.5089 0.5089 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37716.69712749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15405112
PAW double counting = 35335.73152894 -34666.53587833
entropy T*S EENTRO = -0.05817622
eigenvalues EBANDS = -2610.51384407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.69144244 eV
energy without entropy = -441.63326622 energy(sigma->0) = -441.67205037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4677050E-01 (-0.5045778E-01)
number of electron 325.9999763 magnetization
augmentation part 9.2209403 magnetization
Broyden mixing:
rms(total) = 0.19731E+00 rms(broyden)= 0.19583E+00
rms(prec ) = 0.21373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
2.3872 1.8206 0.8048 0.8048 0.7594 0.1758 0.5039 0.5039 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37714.94558899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27840043
PAW double counting = 35303.81705985 -34634.60959258
entropy T*S EENTRO = -0.02107541
eigenvalues EBANDS = -2612.39187884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.64467194 eV
energy without entropy = -441.62359653 energy(sigma->0) = -441.63764680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1917468E-01 (-0.4537013E-02)
number of electron 325.9999763 magnetization
augmentation part 9.2601180 magnetization
Broyden mixing:
rms(total) = 0.12927E+00 rms(broyden)= 0.12915E+00
rms(prec ) = 0.14456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
2.3378 1.8715 0.8811 0.8811 0.7974 0.7974 0.6483 0.5224 0.5224 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37714.02478387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24502035
PAW double counting = 35247.98341461 -34578.74194487
entropy T*S EENTRO = -0.03545277
eigenvalues EBANDS = -2613.27975432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.62549725 eV
energy without entropy = -441.59004449 energy(sigma->0) = -441.61367966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1819115E-01 (-0.1174830E-02)
number of electron 325.9999763 magnetization
augmentation part 9.2544300 magnetization
Broyden mixing:
rms(total) = 0.13669E+00 rms(broyden)= 0.13665E+00
rms(prec ) = 0.15107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9317
2.3558 1.7205 1.0920 1.0920 0.7880 0.7880 0.8070 0.5165 0.5165 0.1759
0.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37712.05189090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25010139
PAW double counting = 35195.21267545 -34525.94522325
entropy T*S EENTRO = -0.01714828
eigenvalues EBANDS = -2615.28382414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.60730611 eV
energy without entropy = -441.59015782 energy(sigma->0) = -441.60159001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2205944E-01 (-0.5884516E-03)
number of electron 325.9999764 magnetization
augmentation part 9.2612316 magnetization
Broyden mixing:
rms(total) = 0.17245E+00 rms(broyden)= 0.17235E+00
rms(prec ) = 0.19056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8743
2.3544 1.6975 1.1180 1.1180 0.8062 0.8062 0.8276 0.5177 0.5177 0.1759
0.4247 0.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37710.70330614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26460734
PAW double counting = 35181.87752711 -34512.60436424
entropy T*S EENTRO = 0.01208848
eigenvalues EBANDS = -2616.65980283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.58524667 eV
energy without entropy = -441.59733515 energy(sigma->0) = -441.58927616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2568956E-02 (-0.1139993E-03)
number of electron 325.9999764 magnetization
augmentation part 9.2531385 magnetization
Broyden mixing:
rms(total) = 0.17761E+00 rms(broyden)= 0.17760E+00
rms(prec ) = 0.19532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
2.2208 1.1009 1.7646 1.3648 1.3648 0.8771 0.7502 0.7502 0.1759 0.5403
0.5403 0.6166 0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37710.65373231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27052918
PAW double counting = 35179.44054649 -34510.16603529
entropy T*S EENTRO = 0.01330592
eigenvalues EBANDS = -2616.71529531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.58267771 eV
energy without entropy = -441.59598363 energy(sigma->0) = -441.58711302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1624015E-01 (-0.4172065E-03)
number of electron 325.9999763 magnetization
augmentation part 9.2631677 magnetization
Broyden mixing:
rms(total) = 0.13521E+00 rms(broyden)= 0.13508E+00
rms(prec ) = 0.15039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
2.0408 2.3834 2.3834 1.4552 1.4552 0.8826 0.8826 0.1759 0.8419 0.5439
0.5439 0.6671 0.6671 0.5660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37711.22650471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23772660
PAW double counting = 35123.05071547 -34453.75191630
entropy T*S EENTRO = -0.01643440
eigenvalues EBANDS = -2616.12050813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.59891786 eV
energy without entropy = -441.58248346 energy(sigma->0) = -441.59343973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4916483E-01 (-0.2896570E-02)
number of electron 325.9999763 magnetization
augmentation part 9.2756291 magnetization
Broyden mixing:
rms(total) = 0.14036E+00 rms(broyden)= 0.14023E+00
rms(prec ) = 0.15694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.6367 2.4998 2.4998 1.1047 1.1047 0.9899 0.9899 0.1759 0.7831 0.7831
0.7245 0.7245 0.5358 0.5358 0.5300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37714.33595480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24748616
PAW double counting = 35063.52368804 -34394.20529722
entropy T*S EENTRO = -0.03910687
eigenvalues EBANDS = -2613.06690162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.64808269 eV
energy without entropy = -441.60897582 energy(sigma->0) = -441.63504707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.5900932E-01 (-0.3422338E-02)
number of electron 325.9999763 magnetization
augmentation part 9.2662710 magnetization
Broyden mixing:
rms(total) = 0.19477E+00 rms(broyden)= 0.19471E+00
rms(prec ) = 0.21266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0441
1.9957 2.3954 2.3954 1.3000 1.3000 0.9584 0.9584 0.1759 0.8140 0.8140
0.7292 0.7292 0.5367 0.5367 0.5262 0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37718.14192434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25518428
PAW double counting = 35067.87910029 -34398.56944734
entropy T*S EENTRO = -0.03276868
eigenvalues EBANDS = -2609.32523984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.70709201 eV
energy without entropy = -441.67432333 energy(sigma->0) = -441.69616912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5409021E-02 (-0.3597292E-03)
number of electron 325.9999762 magnetization
augmentation part 9.2678401 magnetization
Broyden mixing:
rms(total) = 0.19395E+00 rms(broyden)= 0.19395E+00
rms(prec ) = 0.21168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9844
1.6945 2.3898 2.3898 0.8266 1.1408 1.1408 1.0322 1.0322 0.9679 0.1759
0.8611 0.7147 0.7147 0.5368 0.5368 0.5254 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37717.81311478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25571446
PAW double counting = 35068.15817820 -34398.84820751
entropy T*S EENTRO = -0.03269020
eigenvalues EBANDS = -2609.64956678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.70168299 eV
energy without entropy = -441.66899279 energy(sigma->0) = -441.69078626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.8028271E-02 (-0.5259942E-04)
number of electron 325.9999762 magnetization
augmentation part 9.2680021 magnetization
Broyden mixing:
rms(total) = 0.18772E+00 rms(broyden)= 0.18772E+00
rms(prec ) = 0.20505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9408
1.6060 2.3885 2.3885 0.9499 1.1367 1.1367 1.0323 1.0323 0.9859 0.8493
0.7139 0.7139 0.5367 0.5367 0.5251 0.1759 0.1129 0.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37717.35901933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25803575
PAW double counting = 35070.03721724 -34400.72751634
entropy T*S EENTRO = -0.03303766
eigenvalues EBANDS = -2610.09733800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.69365472 eV
energy without entropy = -441.66061706 energy(sigma->0) = -441.68264217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1456899E-01 (-0.2040585E-03)
number of electron 325.9999763 magnetization
augmentation part 9.2697481 magnetization
Broyden mixing:
rms(total) = 0.17316E+00 rms(broyden)= 0.17316E+00
rms(prec ) = 0.18979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
1.8488 1.8488 2.6122 2.0829 1.2883 1.2883 1.0551 1.0551 0.9654 0.9654
0.1759 0.7593 0.7593 0.7025 0.7025 0.5372 0.5372 0.5271 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37716.51930203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26653885
PAW double counting = 35080.39451881 -34411.08854215
entropy T*S EENTRO = -0.03443147
eigenvalues EBANDS = -2610.92587136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.67908573 eV
energy without entropy = -441.64465426 energy(sigma->0) = -441.66760857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.5270444E-01 (-0.3194886E-02)
number of electron 325.9999763 magnetization
augmentation part 9.2541458 magnetization
Broyden mixing:
rms(total) = 0.14328E+00 rms(broyden)= 0.14325E+00
rms(prec ) = 0.15675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
1.9480 1.9480 2.5952 2.0042 1.7650 1.7650 1.0684 1.0684 0.9959 0.9959
0.1759 0.8269 0.8269 0.5388 0.5388 0.6555 0.6555 0.6211 0.5209 0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37712.89310704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33145816
PAW double counting = 35159.06588104 -34489.78806209
entropy T*S EENTRO = -0.02548469
eigenvalues EBANDS = -2614.54507029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.62638128 eV
energy without entropy = -441.60089659 energy(sigma->0) = -441.61788639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4709705E-01 (-0.7245485E-02)
number of electron 325.9999764 magnetization
augmentation part 9.2135927 magnetization
Broyden mixing:
rms(total) = 0.15753E+00 rms(broyden)= 0.15521E+00
rms(prec ) = 0.15907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0422
1.9465 1.9465 2.6069 2.1013 1.6903 1.6903 1.1285 1.1285 1.0001 1.0001
0.8299 0.8299 0.6448 0.6448 0.5388 0.5388 0.6370 0.5207 0.1759 0.2258
0.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37707.82872377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36133814
PAW double counting = 35200.67616142 -34531.41005558
entropy T*S EENTRO = -0.01850664
eigenvalues EBANDS = -2619.58750142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57928423 eV
energy without entropy = -441.56077759 energy(sigma->0) = -441.57311535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.8715952E-02 (-0.1026813E-02)
number of electron 325.9999764 magnetization
augmentation part 9.1990636 magnetization
Broyden mixing:
rms(total) = 0.21735E+00 rms(broyden)= 0.21691E+00
rms(prec ) = 0.22554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
2.6138 1.9394 1.9394 2.1181 1.6559 1.6559 1.1683 1.1683 0.9972 0.9972
0.8285 0.8285 0.6440 0.6440 0.6597 0.5386 0.5386 0.5219 0.1759 0.2252
0.0950 0.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37707.41514834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37104453
PAW double counting = 35202.94460143 -34533.67799608
entropy T*S EENTRO = -0.02773912
eigenvalues EBANDS = -2619.99333432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57056828 eV
energy without entropy = -441.54282916 energy(sigma->0) = -441.56132191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1236552E-01 (-0.4680443E-04)
number of electron 325.9999764 magnetization
augmentation part 9.2008007 magnetization
Broyden mixing:
rms(total) = 0.20127E+00 rms(broyden)= 0.20127E+00
rms(prec ) = 0.20867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9746
2.6143 1.9429 1.9429 2.1428 1.6526 1.6526 1.1936 1.1936 0.9963 0.9963
0.8244 0.8244 0.6694 0.6348 0.6348 0.5389 0.5389 0.5206 0.1759 0.1445
0.1445 0.2287 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37707.51168406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37977976
PAW double counting = 35202.92609369 -34533.65956171
entropy T*S EENTRO = -0.02550104
eigenvalues EBANDS = -2619.89533301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.55820276 eV
energy without entropy = -441.53270172 energy(sigma->0) = -441.54970242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1194463E-02 (-0.1541741E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1997043 magnetization
Broyden mixing:
rms(total) = 0.19685E+00 rms(broyden)= 0.19685E+00
rms(prec ) = 0.20413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
2.6142 1.9413 1.9413 2.1252 1.6694 1.6694 1.1821 1.1821 0.9945 0.9945
0.8258 0.8258 0.6694 0.6357 0.6357 0.5387 0.5387 0.5206 0.1759 0.1732
0.2128 0.2128 0.2955 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37707.22191693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37674270
PAW double counting = 35200.80833840 -34531.53769476
entropy T*S EENTRO = -0.02518711
eigenvalues EBANDS = -2620.18529422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.55700830 eV
energy without entropy = -441.53182119 energy(sigma->0) = -441.54861260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4472348E-02 (-0.5347531E-03)
number of electron 325.9999764 magnetization
augmentation part 9.1873227 magnetization
Broyden mixing:
rms(total) = 0.27874E+00 rms(broyden)= 0.27855E+00
rms(prec ) = 0.29293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9131
2.6139 1.9410 1.9410 2.1247 1.6710 1.6710 1.1817 1.1817 0.9947 0.9947
0.8260 0.8260 0.6687 0.6360 0.6360 0.5387 0.5387 0.5206 0.1759 0.2111
0.2111 0.1572 0.0401 0.3015 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37706.70722124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37607415
PAW double counting = 35200.64193995 -34531.36958916
entropy T*S EENTRO = -0.03692230
eigenvalues EBANDS = -2620.69376566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.56148065 eV
energy without entropy = -441.52455835 energy(sigma->0) = -441.54917321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1263988E-01 (-0.3183873E-03)
number of electron 325.9999764 magnetization
augmentation part 9.1941355 magnetization
Broyden mixing:
rms(total) = 0.21556E+00 rms(broyden)= 0.21548E+00
rms(prec ) = 0.22468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
2.6406 1.8790 1.8790 2.2694 1.6013 1.6013 1.2375 1.2375 0.6520 0.6520
1.0017 1.0017 0.8331 0.8331 0.7606 0.6105 0.6105 0.5218 0.5480 0.5480
0.5206 0.5206 0.1759 0.3106 0.3106 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37706.96948751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38694073
PAW double counting = 35207.19175685 -34537.92312073
entropy T*S EENTRO = -0.02835131
eigenvalues EBANDS = -2620.43458242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.54884077 eV
energy without entropy = -441.52048946 energy(sigma->0) = -441.53939033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1656284E-01 (-0.2212085E-02)
number of electron 325.9999763 magnetization
augmentation part 9.1730721 magnetization
Broyden mixing:
rms(total) = 0.38277E+00 rms(broyden)= 0.38233E+00
rms(prec ) = 0.40763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
2.6406 1.8792 1.8792 2.2702 1.5999 1.5999 1.2391 1.2391 1.0016 1.0016
0.6485 0.6485 0.8325 0.8325 0.7612 0.6109 0.6109 0.5219 0.5478 0.5478
0.5202 0.5202 0.1759 0.3104 0.3104 0.0067 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37706.03941428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37678774
PAW double counting = 35196.09949621 -34526.82411616
entropy T*S EENTRO = -0.05368714
eigenvalues EBANDS = -2621.35247359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.56540360 eV
energy without entropy = -441.51171647 energy(sigma->0) = -441.54750789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3320785E-01 (-0.5860490E-02)
number of electron 325.9999764 magnetization
augmentation part 9.2116774 magnetization
Broyden mixing:
rms(total) = 0.12498E+00 rms(broyden)= 0.12185E+00
rms(prec ) = 0.12461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9845
2.7056 1.9390 1.9390 2.1890 1.6458 1.6458 1.7824 1.3399 1.3399 0.9647
0.9647 0.9047 0.9047 0.5617 0.5617 0.7313 0.7313 0.6684 0.6684 0.5373
0.5373 0.5239 0.5038 0.1759 0.3114 0.3114 0.2246 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37707.16656414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38222750
PAW double counting = 35187.35698631 -34518.07973495
entropy T*S EENTRO = -0.01478839
eigenvalues EBANDS = -2620.23832572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.53219575 eV
energy without entropy = -441.51740737 energy(sigma->0) = -441.52726629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2581931E-01 (-0.4242297E-03)
number of electron 325.9999764 magnetization
augmentation part 9.2233708 magnetization
Broyden mixing:
rms(total) = 0.98238E-01 rms(broyden)= 0.97654E-01
rms(prec ) = 0.99879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9734
2.7478 1.8706 1.8706 2.1284 1.7347 1.7347 1.6906 1.4709 1.4709 0.9828
0.9828 0.9068 0.9068 0.5735 0.5735 0.3114 0.3114 0.6847 0.6847 0.6952
0.6952 0.5376 0.5376 0.1759 0.5260 0.4777 0.4777 0.2246 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37707.46633474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36115677
PAW double counting = 35181.65940655 -34512.37950091
entropy T*S EENTRO = -0.00837031
eigenvalues EBANDS = -2619.95237604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.55801506 eV
energy without entropy = -441.54964476 energy(sigma->0) = -441.55522496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.9906594E-02 (-0.1696860E-02)
number of electron 325.9999764 magnetization
augmentation part 9.2005909 magnetization
Broyden mixing:
rms(total) = 0.18779E+00 rms(broyden)= 0.18733E+00
rms(prec ) = 0.19865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
2.7676 1.8748 1.8748 2.1877 1.6375 1.6375 1.6619 1.5090 1.5090 0.9939
0.9939 0.9051 0.9051 0.5716 0.5716 0.7001 0.7001 0.6854 0.6854 0.5375
0.5375 0.5270 0.5104 0.5104 0.1759 0.3114 0.3114 0.2058 0.2246 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37706.60675182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36672439
PAW double counting = 35196.98319724 -34527.70762517
entropy T*S EENTRO = -0.03717448
eigenvalues EBANDS = -2620.79429543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.56792166 eV
energy without entropy = -441.53074717 energy(sigma->0) = -441.55553016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1745959E-02 (-0.3521157E-03)
number of electron 325.9999763 magnetization
augmentation part 9.1879731 magnetization
Broyden mixing:
rms(total) = 0.24670E+00 rms(broyden)= 0.24653E+00
rms(prec ) = 0.26507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9568
2.7771 1.8749 1.8749 2.1819 1.7470 1.7470 1.6692 1.5334 1.5334 0.9984
0.9984 0.9056 0.9056 0.5389 0.5389 0.5398 0.5398 0.7208 0.7208 0.6872
0.6872 0.5373 0.5373 0.5806 0.5265 0.4843 0.1759 0.3114 0.3114 0.2246
0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37706.04227412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36715176
PAW double counting = 35194.07542764 -34524.79846189
entropy T*S EENTRO = -0.05003964
eigenvalues EBANDS = -2621.34598307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.56617570 eV
energy without entropy = -441.51613606 energy(sigma->0) = -441.54949582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.7674522E-02 (-0.1358960E-02)
number of electron 325.9999762 magnetization
augmentation part 9.1676534 magnetization
Broyden mixing:
rms(total) = 0.39957E+00 rms(broyden)= 0.39924E+00
rms(prec ) = 0.43184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
2.7896 1.8680 1.8680 2.0570 2.0570 2.2267 1.5458 1.5458 1.5496 0.7060
0.7060 1.0691 1.0085 0.9141 0.9141 0.3114 0.3114 0.5307 0.5307 0.7430
0.7430 0.6906 0.6906 0.5372 0.5372 0.1759 0.5642 0.5284 0.4685 0.3232
0.2246 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37705.68804465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37802057
PAW double counting = 35204.52435631 -34535.25111722
entropy T*S EENTRO = -0.06966146
eigenvalues EBANDS = -2621.69540738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57385022 eV
energy without entropy = -441.50418876 energy(sigma->0) = -441.55062973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1976648E-01 (-0.1228824E-03)
number of electron 325.9999763 magnetization
augmentation part 9.1721009 magnetization
Broyden mixing:
rms(total) = 0.36619E+00 rms(broyden)= 0.36618E+00
rms(prec ) = 0.39629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
2.7700 2.7700 2.8122 2.2921 2.2921 1.8562 1.8562 1.4670 1.4670 0.7735
0.7735 1.0249 1.0249 0.9046 0.9046 0.6599 0.6599 0.6761 0.6761 0.6772
0.6772 0.6847 0.5374 0.5374 0.5235 0.4958 0.1759 0.4835 0.4835 0.3114
0.3114 0.2246 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37705.66699554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38274798
PAW double counting = 35197.09828441 -34527.82302820
entropy T*S EENTRO = -0.06722231
eigenvalues EBANDS = -2621.70587368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.55408374 eV
energy without entropy = -441.48686142 energy(sigma->0) = -441.53167630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1524652E-01 (-0.9341685E-03)
number of electron 325.9999761 magnetization
augmentation part 9.1575250 magnetization
Broyden mixing:
rms(total) = 0.48798E+00 rms(broyden)= 0.48773E+00
rms(prec ) = 0.53133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0163
2.6823 2.6823 2.8810 2.3840 2.3840 1.8523 1.8523 1.4365 1.4365 0.8302
0.8302 0.9952 0.9952 0.9665 0.9665 0.6960 0.6960 0.3114 0.3114 0.6917
0.6917 0.6843 0.6843 0.6884 0.5373 0.5373 0.1759 0.5253 0.4763 0.4318
0.4318 0.3348 0.2246 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37704.22771527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35492500
PAW double counting = 35161.64550724 -34492.35274541
entropy T*S EENTRO = -0.08773742
eigenvalues EBANDS = -2623.12956800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.56933026 eV
energy without entropy = -441.48159283 energy(sigma->0) = -441.54008445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1962225E-02 (-0.2660926E-03)
number of electron 325.9999761 magnetization
augmentation part 9.1486360 magnetization
Broyden mixing:
rms(total) = 0.55228E+00 rms(broyden)= 0.55221E+00
rms(prec ) = 0.60189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
2.8709 2.6202 2.6202 2.4397 2.4397 1.8522 1.8522 1.3798 1.3798 0.8520
0.8520 1.0251 1.0251 0.9732 0.9732 0.6742 0.6742 0.3114 0.3114 0.6842
0.6842 0.6846 0.6846 0.6938 0.5373 0.5373 0.5249 0.4839 0.1759 0.3834
0.3834 0.3178 0.3178 0.2246 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.87126678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35888562
PAW double counting = 35159.97871266 -34490.68489297
entropy T*S EENTRO = -0.09427499
eigenvalues EBANDS = -2623.48253519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.56736803 eV
energy without entropy = -441.47309304 energy(sigma->0) = -441.53594303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2139946E-02 (-0.6413474E-03)
number of electron 325.9999760 magnetization
augmentation part 9.1359408 magnetization
Broyden mixing:
rms(total) = 0.64275E+00 rms(broyden)= 0.64268E+00
rms(prec ) = 0.70059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9843
2.6805 2.6805 2.8685 2.4349 2.4349 1.8522 1.8522 1.3602 1.3602 0.8492
0.8492 0.9876 0.9876 1.0107 1.0107 0.6895 0.6895 0.3153 0.3114 0.3114
0.6847 0.6847 0.6880 0.6880 0.7025 0.5373 0.5373 0.1759 0.5247 0.4891
0.4232 0.4232 0.4322 0.4322 0.2246 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.54047440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36771993
PAW double counting = 35164.27601408 -34494.98326848
entropy T*S EENTRO = -0.10130231
eigenvalues EBANDS = -2623.81620042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.56950798 eV
energy without entropy = -441.46820567 energy(sigma->0) = -441.53574054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1554135E-01 (-0.1374733E-04)
number of electron 325.9999760 magnetization
augmentation part 9.1357814 magnetization
Broyden mixing:
rms(total) = 0.64138E+00 rms(broyden)= 0.64138E+00
rms(prec ) = 0.69917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9661
2.6282 2.6282 2.7645 2.5693 2.5693 1.8541 1.8541 1.2973 1.2973 1.2354
0.7763 0.7763 0.9908 0.9299 0.9299 0.4093 0.6691 0.6691 0.3114 0.3114
0.7571 0.6834 0.6834 0.6845 0.6845 0.5373 0.5373 0.5397 0.5397 0.5239
0.4957 0.3899 0.3899 0.1759 0.1802 0.2246 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.54180391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37616528
PAW double counting = 35164.28148207 -34494.98873124
entropy T*S EENTRO = -0.10123133
eigenvalues EBANDS = -2623.80785111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.55396662 eV
energy without entropy = -441.45273529 energy(sigma->0) = -441.52022285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1320135E-01 (-0.7149080E-03)
number of electron 325.9999760 magnetization
augmentation part 9.1228089 magnetization
Broyden mixing:
rms(total) = 0.73257E+00 rms(broyden)= 0.73252E+00
rms(prec ) = 0.79889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9562
2.6300 2.6300 2.8904 2.5619 2.5619 1.8535 1.8535 1.3689 1.3689 0.8140
0.8140 1.0364 1.0364 0.9317 0.9317 0.3439 0.3439 0.3114 0.3114 0.6107
0.6107 0.7200 0.7200 0.7505 0.6892 0.6892 0.5373 0.5373 0.5392 0.5392
0.1759 0.5247 0.4891 0.3961 0.3961 0.2246 0.2495 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.23214578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37955083
PAW double counting = 35168.86340811 -34499.57226578
entropy T*S EENTRO = -0.10788770
eigenvalues EBANDS = -2624.12583126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.56716797 eV
energy without entropy = -441.45928027 energy(sigma->0) = -441.53120540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.7563456E-01 (-0.1632054E-01)
number of electron 325.9999763 magnetization
augmentation part 9.1936472 magnetization
Broyden mixing:
rms(total) = 0.22277E+00 rms(broyden)= 0.21827E+00
rms(prec ) = 0.23722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9906
3.4255 2.7296 2.7296 2.4923 2.4923 1.8406 1.8406 1.4179 1.4179 1.0692
1.0692 1.0700 0.9593 0.9593 0.6334 0.6334 0.3114 0.3114 0.4743 0.4743
0.8139 0.8139 0.7997 0.6943 0.6943 0.6462 0.6462 0.5371 0.5371 0.5981
0.5981 0.5236 0.5236 0.1759 0.4489 0.4489 0.3094 0.2246 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37704.71895370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37680456
PAW double counting = 35147.87812170 -34478.58162709
entropy T*S EENTRO = -0.05431985
eigenvalues EBANDS = -2622.61956266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.49153341 eV
energy without entropy = -441.43721357 energy(sigma->0) = -441.47342680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5874833E-01 (-0.2353762E-02)
number of electron 325.9999763 magnetization
augmentation part 9.2225299 magnetization
Broyden mixing:
rms(total) = 0.47680E-01 rms(broyden)= 0.40197E-01
rms(prec ) = 0.42596E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9836
3.6602 2.7504 2.7504 1.8402 1.8402 2.3337 1.9825 1.9825 1.1321 1.1321
1.0925 1.0925 1.0161 1.0161 0.6668 0.6668 0.5113 0.5113 0.3114 0.3114
0.7772 0.7772 0.8174 0.6962 0.6962 0.6782 0.6782 0.1759 0.4149 0.4149
0.5375 0.5375 0.6015 0.5265 0.5265 0.5317 0.4415 0.4415 0.2246 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37704.74509449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32544273
PAW double counting = 35119.42687050 -34450.12177468
entropy T*S EENTRO = -0.02576545
eigenvalues EBANDS = -2622.63796398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.55028175 eV
energy without entropy = -441.52451630 energy(sigma->0) = -441.54169326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2198600E-01 (-0.3683553E-03)
number of electron 325.9999763 magnetization
augmentation part 9.2290734 magnetization
Broyden mixing:
rms(total) = 0.42254E-01 rms(broyden)= 0.41563E-01
rms(prec ) = 0.42628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
3.7710 2.8488 2.8488 1.8409 1.8409 2.4464 2.0692 2.0692 1.2265 1.2265
1.0586 1.0586 0.7643 0.7643 0.9649 0.9649 0.5534 0.5534 0.3114 0.3114
0.6258 0.6258 0.8315 0.8315 0.7105 0.7105 0.7177 0.7177 0.5887 0.5887
0.5369 0.5369 0.1759 0.5105 0.5105 0.5329 0.4066 0.4066 0.3645 0.2246
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.90682943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29137686
PAW double counting = 35090.62819491 -34421.31103909
entropy T*S EENTRO = -0.02441481
eigenvalues EBANDS = -2623.47755981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57226774 eV
energy without entropy = -441.54785294 energy(sigma->0) = -441.56412948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5726952E-02 (-0.1114933E-02)
number of electron 325.9999762 magnetization
augmentation part 9.2088398 magnetization
Broyden mixing:
rms(total) = 0.16455E+00 rms(broyden)= 0.16408E+00
rms(prec ) = 0.17883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0229
4.1930 3.0696 3.0696 2.4790 1.8378 1.8378 1.9605 1.9605 1.2377 1.2377
1.4305 0.8386 0.8386 1.1224 1.1224 0.5633 0.5633 0.3114 0.3114 0.6150
0.6150 0.8491 0.7698 0.7698 0.7978 0.7978 0.7758 0.7758 0.1759 0.6011
0.6011 0.5369 0.5369 0.5201 0.5201 0.5205 0.5091 0.4143 0.4143 0.3874
0.2246 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37702.85250376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29437675
PAW double counting = 35093.64394609 -34424.32999160
entropy T*S EENTRO = -0.05074003
eigenvalues EBANDS = -2624.51108576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57799470 eV
energy without entropy = -441.52725467 energy(sigma->0) = -441.56108135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.5135904E-02 (-0.4254597E-02)
number of electron 325.9999764 magnetization
augmentation part 9.2534223 magnetization
Broyden mixing:
rms(total) = 0.12283E+00 rms(broyden)= 0.12081E+00
rms(prec ) = 0.13196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
3.8194 3.1153 3.1153 2.4848 2.4848 2.3707 1.8377 1.8377 1.3111 1.3111
1.2388 1.2388 0.8628 0.8628 1.0564 1.0564 0.5612 0.5612 0.3114 0.3114
0.6237 0.6237 0.8097 0.8097 0.7736 0.7736 0.7836 0.6831 0.6831 0.6108
0.6108 0.1759 0.5371 0.5371 0.5197 0.5197 0.5237 0.4987 0.4133 0.4133
0.3869 0.2246 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.86105863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28248423
PAW double counting = 35078.63353942 -34409.31400828
entropy T*S EENTRO = 0.00255028
eigenvalues EBANDS = -2623.54436942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57285879 eV
energy without entropy = -441.57540907 energy(sigma->0) = -441.57370889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.6769010E-02 (-0.1294423E-03)
number of electron 325.9999764 magnetization
augmentation part 9.2557480 magnetization
Broyden mixing:
rms(total) = 0.14974E+00 rms(broyden)= 0.14957E+00
rms(prec ) = 0.16312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
4.1446 3.2473 3.2473 1.8371 1.8371 2.3332 2.3332 2.4107 2.1974 1.1736
1.1736 1.2264 1.2264 0.8543 0.8543 0.5620 0.5620 0.9379 0.9379 0.3114
0.3114 0.6199 0.6199 0.8509 0.8509 0.8301 0.6669 0.6669 0.7095 0.7095
0.6013 0.6013 0.1759 0.5370 0.5370 0.5269 0.5269 0.5219 0.5077 0.4137
0.4137 0.3833 0.2246 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37704.00126796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28297820
PAW double counting = 35084.85689371 -34415.54176973
entropy T*S EENTRO = 0.00960580
eigenvalues EBANDS = -2623.41407143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57962780 eV
energy without entropy = -441.58923360 energy(sigma->0) = -441.58282974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5328743E-02 (-0.9810453E-04)
number of electron 325.9999764 magnetization
augmentation part 9.2489699 magnetization
Broyden mixing:
rms(total) = 0.12256E+00 rms(broyden)= 0.12254E+00
rms(prec ) = 0.13359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
4.6175 2.5813 2.5813 2.9163 2.9163 2.7171 2.7171 2.3045 2.1244 1.2772
1.2772 1.4921 1.1848 1.1848 0.4325 0.4325 0.7475 0.7475 0.9975 0.9975
0.0599 0.0599 0.2395 0.2395 0.7817 0.7817 0.1598 0.2892 0.7482 0.7482
0.6360 0.6360 0.5854 0.5854 0.7087 0.7087 0.4697 0.5023 0.5996 0.6726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.90457690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29269522
PAW double counting = 35096.00399195 -34426.69506046
entropy T*S EENTRO = 0.00459276
eigenvalues EBANDS = -2623.50394525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57429906 eV
energy without entropy = -441.57889182 energy(sigma->0) = -441.57582998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1556923E-02 (-0.1647964E-04)
number of electron 325.9999764 magnetization
augmentation part 9.2510755 magnetization
Broyden mixing:
rms(total) = 0.13194E+00 rms(broyden)= 0.13194E+00
rms(prec ) = 0.14402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
5.0727 2.5742 2.5742 2.8861 2.8861 2.5977 2.5977 2.4500 2.4500 1.3131
1.3131 1.2117 1.2117 1.3662 0.4452 0.4452 0.7410 0.7410 0.9873 0.9873
0.0590 0.0590 0.2392 0.2392 0.7705 0.7705 0.1643 0.7247 0.7247 0.2879
0.7443 0.7443 0.6047 0.6047 0.6635 0.6635 0.6163 0.6163 0.4708 0.5778
0.5135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37704.12293192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29412588
PAW double counting = 35099.39072353 -34430.08398429
entropy T*S EENTRO = 0.00677153
eigenvalues EBANDS = -2623.28856433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57585598 eV
energy without entropy = -441.58262752 energy(sigma->0) = -441.57811316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2518215E-02 (-0.6076808E-04)
number of electron 325.9999764 magnetization
augmentation part 9.2452506 magnetization
Broyden mixing:
rms(total) = 0.10148E+00 rms(broyden)= 0.10145E+00
rms(prec ) = 0.11067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
5.6476 2.7002 2.7002 2.8214 2.8214 2.6125 2.3789 2.3789 2.1429 2.1429
1.4525 1.4525 1.2570 1.2570 0.4383 0.4383 0.7590 0.7590 0.9468 0.9468
0.7709 0.7709 0.0563 0.0563 0.2404 0.2404 0.7924 0.7924 0.1806 0.7677
0.7677 0.2873 0.6106 0.6106 0.5507 0.5507 0.6726 0.6726 0.7007 0.6042
0.4868 0.4868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.93988159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29936616
PAW double counting = 35107.22544477 -34437.92169150
entropy T*S EENTRO = 0.00034882
eigenvalues EBANDS = -2623.46492805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57333777 eV
energy without entropy = -441.57368659 energy(sigma->0) = -441.57345404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.5255217E-03 (-0.3319790E-04)
number of electron 325.9999763 magnetization
augmentation part 9.2412769 magnetization
Broyden mixing:
rms(total) = 0.76699E-01 rms(broyden)= 0.76654E-01
rms(prec ) = 0.83602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
5.9184 2.7580 2.7580 2.8205 2.8205 2.5991 2.3530 2.3530 2.2191 2.2191
1.5633 1.5633 1.2491 1.2491 0.7520 0.7520 0.4475 0.4475 0.9652 0.9652
0.7488 0.7488 0.8028 0.8028 0.0557 0.0557 0.2345 0.2345 0.7385 0.7385
0.2127 0.6266 0.6266 0.5729 0.5729 0.2584 0.6963 0.6963 0.4806 0.5004
0.6246 0.6246 0.5897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.77334951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29973835
PAW double counting = 35109.92459832 -34440.62163232
entropy T*S EENTRO = -0.00503556
eigenvalues EBANDS = -2623.62618618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57386329 eV
energy without entropy = -441.56882773 energy(sigma->0) = -441.57218477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.6452059E-03 (-0.4860625E-04)
number of electron 325.9999763 magnetization
augmentation part 9.2366353 magnetization
Broyden mixing:
rms(total) = 0.44939E-01 rms(broyden)= 0.44814E-01
rms(prec ) = 0.48794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
6.5245 2.3454 2.3454 2.7253 2.7253 2.2967 2.2967 2.8424 2.2771 1.8529
1.8529 1.8449 1.3069 1.3069 0.9450 0.9450 0.7650 0.7650 1.0501 1.0501
0.3876 0.3876 0.3114 0.3114 0.0555 0.0555 0.8483 0.8483 0.1528 0.2913
0.7644 0.7644 0.7751 0.7751 0.5876 0.5876 0.6387 0.6387 0.6673 0.6673
0.4725 0.4982 0.6006 0.6901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.53656134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29831167
PAW double counting = 35110.12802936 -34440.82447257
entropy T*S EENTRO = -0.01188333
eigenvalues EBANDS = -2623.85593590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57450849 eV
energy without entropy = -441.56262517 energy(sigma->0) = -441.57054738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1160055E-02 (-0.1124836E-03)
number of electron 325.9999763 magnetization
augmentation part 9.2301591 magnetization
Broyden mixing:
rms(total) = 0.89077E-02 rms(broyden)= 0.75484E-02
rms(prec ) = 0.78179E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
6.6325 3.6897 3.6897 2.3238 2.9008 2.9008 2.3700 2.2988 1.9096 1.9096
1.4305 1.4305 1.2898 1.2898 0.7774 0.7774 0.9566 0.9566 1.1975 0.2414
0.2414 0.9754 0.9754 0.0304 0.0872 0.0872 0.2396 0.2396 0.7664 0.7664
0.5246 0.5246 0.3089 0.7765 0.5704 0.5704 0.6982 0.6209 0.5193 0.5193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.24248056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29703634
PAW double counting = 35110.78108849 -34441.47708034
entropy T*S EENTRO = -0.02130449
eigenvalues EBANDS = -2624.14093161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57566855 eV
energy without entropy = -441.55436405 energy(sigma->0) = -441.56856705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1280682E-02 (-0.5573449E-04)
number of electron 325.9999763 magnetization
augmentation part 9.2259207 magnetization
Broyden mixing:
rms(total) = 0.33426E-01 rms(broyden)= 0.33223E-01
rms(prec ) = 0.36226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
6.7380 3.5685 3.5685 2.4604 2.9753 2.9753 2.6156 1.9443 1.9443 1.9894
1.5093 1.5093 1.3470 1.3470 0.7402 0.7402 1.0309 1.0309 1.2021 0.2370
0.2370 0.9802 0.9802 0.0618 0.1065 0.1065 0.1641 0.1641 0.7265 0.7265
0.5756 0.5756 0.5217 0.5217 0.7523 0.5614 0.5614 0.6430 0.6430 0.5760
0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.05198444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29594187
PAW double counting = 35110.60054240 -34441.29615764
entropy T*S EENTRO = -0.02724238
eigenvalues EBANDS = -2624.32605265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57694923 eV
energy without entropy = -441.54970685 energy(sigma->0) = -441.56786844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.5139340E-03 (-0.3496401E-04)
number of electron 325.9999763 magnetization
augmentation part 9.2292541 magnetization
Broyden mixing:
rms(total) = 0.12541E-01 rms(broyden)= 0.12482E-01
rms(prec ) = 0.13418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
6.8929 3.5562 3.5562 2.7479 2.7479 2.7150 2.4527 2.4527 1.4055 1.4055
1.6922 1.5431 1.5431 1.3419 1.3419 1.0330 1.0330 0.2468 0.2468 0.6579
0.6579 0.9751 0.9751 0.0478 0.0478 0.1433 0.1712 0.5208 0.5208 0.9416
0.7536 0.7536 0.8710 0.5186 0.5186 0.7885 0.5746 0.5746 0.6234 0.5660
0.5660 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.11539029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29462417
PAW double counting = 35109.27823514 -34439.97340824
entropy T*S EENTRO = -0.02313801
eigenvalues EBANDS = -2624.26536168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57643530 eV
energy without entropy = -441.55329728 energy(sigma->0) = -441.56872263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2781216E-03 (-0.8792489E-06)
number of electron 325.9999763 magnetization
augmentation part 9.2290780 magnetization
Broyden mixing:
rms(total) = 0.14931E-01 rms(broyden)= 0.14930E-01
rms(prec ) = 0.16160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
7.1395 3.5274 3.5274 2.4039 2.4039 2.4117 2.2397 2.2397 1.1948 1.1948
1.8299 1.8299 1.5549 1.5549 1.0719 1.0719 1.3090 0.6903 0.6903 1.1730
0.1829 0.1829 0.0718 0.0718 0.8573 0.8573 0.8649 0.8649 0.7320 0.7320
0.1661 0.1905 0.7119 0.7119 0.5192 0.5192 0.4528 0.4528 0.4763 0.5291
0.6375 0.6375 0.6687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.05932100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29419814
PAW double counting = 35109.86154620 -34440.55670849
entropy T*S EENTRO = -0.02383058
eigenvalues EBANDS = -2624.32060130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57671342 eV
energy without entropy = -441.55288283 energy(sigma->0) = -441.56876989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1407501E-05 (-0.1083398E-04)
number of electron 325.9999763 magnetization
augmentation part 9.2311584 magnetization
Broyden mixing:
rms(total) = 0.62135E-02 rms(broyden)= 0.61141E-02
rms(prec ) = 0.62321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
7.0338 3.6797 3.6797 3.3951 3.3951 2.5467 1.3552 1.3552 2.1425 2.1425
1.7750 1.7750 1.4215 1.4215 1.1559 1.1559 0.2989 0.2989 1.2596 0.9776
0.9776 0.5830 0.5830 0.0512 0.0512 0.9246 0.9246 0.1443 0.1643 0.6920
0.6920 0.8762 0.8762 0.7573 0.7573 0.5204 0.5204 0.5212 0.5212 0.6230
0.6230 0.5317 0.5317 0.4926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.10516234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29371833
PAW double counting = 35109.33967307 -34440.03481974
entropy T*S EENTRO = -0.02137732
eigenvalues EBANDS = -2624.27674763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57671201 eV
energy without entropy = -441.55533469 energy(sigma->0) = -441.56958624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1220396E-03 (-0.5449138E-06)
number of electron 325.9999763 magnetization
augmentation part 9.2312665 magnetization
Broyden mixing:
rms(total) = 0.49167E-02 rms(broyden)= 0.49035E-02
rms(prec ) = 0.49917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
6.8855 3.9278 3.9278 3.1005 3.1005 2.4299 1.0003 1.7691 1.7691 2.0334
2.0334 1.5575 1.5575 1.1782 1.1782 1.2048 1.2048 0.1164 0.7111 0.7111
0.0555 0.0555 0.4714 0.4714 0.1479 0.1479 0.9237 0.9237 0.7904 0.7904
0.5605 0.5605 0.4219 0.4219 0.7806 0.7535 0.7535 0.4873 0.4873 0.5935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.10473282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29413730
PAW double counting = 35109.88900973 -34440.58450908
entropy T*S EENTRO = -0.02131550
eigenvalues EBANDS = -2624.27742730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57683405 eV
energy without entropy = -441.55551855 energy(sigma->0) = -441.56972888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5005695E-04 (-0.1918746E-05)
number of electron 325.9999763 magnetization
augmentation part 9.2319414 magnetization
Broyden mixing:
rms(total) = 0.62249E-02 rms(broyden)= 0.61959E-02
rms(prec ) = 0.65885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
6.8680 3.8736 3.8736 2.9659 2.9659 2.4590 2.4590 1.7443 1.7443 0.7480
1.7362 1.7362 1.7754 1.1470 1.1470 1.1729 1.1729 0.8638 0.8638 1.1373
1.1373 0.1466 0.4155 0.4155 0.0588 0.0588 0.1344 0.1344 0.6383 0.6383
0.7834 0.7834 0.6024 0.6024 0.7924 0.7146 0.7146 0.4732 0.4732 0.5966
0.5966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.14849041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29494098
PAW double counting = 35110.54461064 -34441.24058041
entropy T*S EENTRO = -0.02023328
eigenvalues EBANDS = -2624.23513525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57688411 eV
energy without entropy = -441.55665083 energy(sigma->0) = -441.57013968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2898575E-04 (-0.4851408E-06)
number of electron 325.9999763 magnetization
augmentation part 9.2322021 magnetization
Broyden mixing:
rms(total) = 0.80527E-02 rms(broyden)= 0.80450E-02
rms(prec ) = 0.86736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
6.8686 4.0543 4.0543 2.8252 2.8252 2.4842 2.4842 1.8578 1.8578 0.7127
1.9715 1.7508 1.7508 1.1809 1.1809 0.7554 0.7554 0.7880 0.7880 0.1622
1.0394 1.0394 1.0642 1.0642 0.0649 0.0649 0.2306 0.2306 0.1999 0.6517
0.6517 0.7189 0.7189 0.8165 0.7018 0.6760 0.6760 0.4758 0.4758 0.3708
0.5070 0.5070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.17231440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29544472
PAW double counting = 35111.06666264 -34441.76298889
entropy T*S EENTRO = -0.01973910
eigenvalues EBANDS = -2624.21198168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57691309 eV
energy without entropy = -441.55717400 energy(sigma->0) = -441.57033339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1542940E-04 (-0.1857269E-05)
number of electron 325.9999763 magnetization
augmentation part 9.2329058 magnetization
Broyden mixing:
rms(total) = 0.12649E-01 rms(broyden)= 0.12636E-01
rms(prec ) = 0.13770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
6.8966 4.3573 4.3573 3.3095 3.3095 3.0434 1.8742 1.8742 2.0243 2.0243
0.6804 1.6404 1.6404 0.9978 0.9978 1.1935 1.1935 0.8375 0.8375 1.1928
1.1928 0.1708 1.1303 1.1303 0.0682 0.0682 0.1775 0.1775 0.2968 0.2968
0.6166 0.6166 0.7889 0.7889 0.8062 0.5217 0.5217 0.6824 0.6824 0.6858
0.5258 0.5258 0.5623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.20319527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29562609
PAW double counting = 35111.18608746 -34441.88267517
entropy T*S EENTRO = -0.01872208
eigenvalues EBANDS = -2624.18205315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57692852 eV
energy without entropy = -441.55820644 energy(sigma->0) = -441.57068783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3840223E-04 (-0.2728101E-06)
number of electron 325.9999763 magnetization
augmentation part 9.2326522 magnetization
Broyden mixing:
rms(total) = 0.10908E-01 rms(broyden)= 0.10907E-01
rms(prec ) = 0.11896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
7.0846 4.3988 4.3988 4.1388 3.1258 3.1258 2.2209 1.8874 1.8874 0.5667
0.9713 0.9713 1.5506 1.5506 1.5949 1.5949 1.2853 1.2853 1.1821 1.1821
0.8636 0.8636 0.1962 0.9366 0.9366 0.2741 0.2741 0.0402 0.0849 0.2359
0.2359 0.6164 0.6164 0.8534 0.7298 0.7298 0.6982 0.6982 0.5508 0.5508
0.7220 0.6534 0.4482 0.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.19541554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29581653
PAW double counting = 35111.50295624 -34442.19975472
entropy T*S EENTRO = -0.01907621
eigenvalues EBANDS = -2624.18942004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57689012 eV
energy without entropy = -441.55781391 energy(sigma->0) = -441.57053138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7903676E-05 (-0.1503530E-06)
number of electron 325.9999763 magnetization
augmentation part 9.2326522 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23043.34612941
-Hartree energ DENC = -37703.18725600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29587847
PAW double counting = 35111.69596910 -34442.39292097
entropy T*S EENTRO = -0.01938772
eigenvalues EBANDS = -2624.19718451
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.57689802 eV
energy without entropy = -441.55751030 energy(sigma->0) = -441.57043545
--------------------------------------------------------------------------------------------------------
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 -89.7939 2 -89.8364 3 -89.7909 4 -89.8110 5 -89.9691
6 -89.9528 7 -89.6805 8 -90.1292 9 -89.6879 10 -90.1214
11 -91.0737 12 -89.7664 13 -89.8240 14 -89.7877 15 -89.8932
16 -89.9527 17 -90.0908 18 -89.7993 19 -90.1172 20 -89.8324
21 -90.1312 22 -89.7923 23 -89.8465 24 -89.7943 25 -89.8028
26 -90.1137 27 -90.0205 28 -89.6825 29 -90.1324 30 -89.7097
31 -90.1258 32 -89.7696 33 -89.8254 34 -89.7749 35 -89.8678
36 -89.9642 37 -90.1501 38 -89.8335 39 -90.1175 40 -89.8478
41 -90.1286 42 -90.8764 43 -77.1186 44 -76.8334 45 -76.9072
46 -76.9077 47 -76.7535 48 -76.8509 49 -76.9083 50 -76.9116
51 -76.6170 52 -76.9061 53 -76.9019 54 -76.9083 55 -76.7520
56 -76.8968 57 -76.9091 58 -76.9031 59 -40.0260 60 -40.2111
61 -40.2414 62 -39.9309 63 -44.7811 64 -40.2381 65 -40.2140
66 -40.4590 67 -40.0530 68 -40.2199 69 -40.2388 70 -39.8964
71 -40.2399 72 -40.2073 73 -36.5380 74 -69.9220 75 -80.8265
76 -81.3972 77 -80.8040 78 -80.4382 79 -76.7845 80 -79.2803
E-fermi : -0.7757 XC(G=0): -5.5449 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9770 2.00000
2 -25.2605 2.00000
3 -24.7266 2.00000
4 -24.4285 2.00000
5 -22.5571 2.00000
6 -21.9331 2.00000
7 -21.6517 2.00000
8 -21.6455 2.00000
9 -21.6021 2.00000
10 -21.2022 2.00000
11 -21.1149 2.00000
12 -21.1141 2.00000
13 -21.1124 2.00000
14 -21.1095 2.00000
15 -21.1083 2.00000
16 -20.9845 2.00000
17 -20.9616 2.00000
18 -20.9055 2.00000
19 -20.6755 2.00000
20 -20.6150 2.00000
21 -20.4686 2.00000
22 -19.9418 2.00000
23 -16.6515 2.00000
24 -12.3409 2.00000
25 -11.7986 2.00000
26 -11.4973 2.00000
27 -11.2865 2.00000
28 -11.2337 2.00000
29 -10.9711 2.00000
30 -10.8355 2.00000
31 -10.7096 2.00000
32 -10.6563 2.00000
33 -10.5036 2.00000
34 -10.3348 2.00000
35 -10.3051 2.00000
36 -10.2042 2.00000
37 -10.1839 2.00000
38 -10.1241 2.00000
39 -10.0419 2.00000
40 -10.0191 2.00000
41 -9.7678 2.00000
42 -9.7351 2.00000
43 -9.6714 2.00000
44 -9.6256 2.00000
45 -9.6008 2.00000
46 -9.5016 2.00000
47 -9.3884 2.00000
48 -9.0949 2.00000
49 -9.0687 2.00000
50 -8.9837 2.00000
51 -8.8515 2.00000
52 -8.7438 2.00000
53 -8.6541 2.00000
54 -8.5565 2.00000
55 -8.3805 2.00000
56 -8.2381 2.00000
57 -8.1727 2.00000
58 -7.9981 2.00000
59 -7.8224 2.00000
60 -7.7722 2.00000
61 -7.6845 2.00000
62 -7.6188 2.00000
63 -7.6113 2.00000
64 -7.5648 2.00000
65 -7.4229 2.00000
66 -7.2782 2.00000
67 -7.1751 2.00000
68 -7.1309 2.00000
69 -7.0571 2.00000
70 -7.0445 2.00000
71 -6.9562 2.00000
72 -6.8713 2.00000
73 -6.8036 2.00000
74 -6.7946 2.00000
75 -6.7237 2.00000
76 -6.6823 2.00000
77 -6.5983 2.00000
78 -6.4241 2.00000
79 -6.3282 2.00000
80 -6.2207 2.00000
81 -6.1556 2.00000
82 -6.0356 2.00000
83 -5.8784 2.00000
84 -5.8321 2.00000
85 -5.8087 2.00000
86 -5.7763 2.00000
87 -5.6940 2.00000
88 -5.6544 2.00000
89 -5.6160 2.00000
90 -5.6157 2.00000
91 -5.5750 2.00000
92 -5.5059 2.00000
93 -5.3505 2.00000
94 -5.2888 2.00000
95 -5.1747 2.00000
96 -5.1422 2.00000
97 -5.0218 2.00000
98 -4.9535 2.00000
99 -4.9436 2.00000
100 -4.9364 2.00000
101 -4.9323 2.00000
102 -4.8999 2.00000
103 -4.7868 2.00000
104 -4.7350 2.00000
105 -4.6804 2.00000
106 -4.6474 2.00000
107 -4.6335 2.00000
108 -4.6191 2.00000
109 -4.5798 2.00000
110 -4.5649 2.00000
111 -4.5071 2.00000
112 -4.4637 2.00000
113 -4.4573 2.00000
114 -4.4342 2.00000
115 -4.3753 2.00000
116 -4.3719 2.00000
117 -4.3329 2.00000
118 -4.1908 2.00000
119 -4.1517 2.00000
120 -4.1289 2.00000
121 -4.0760 2.00000
122 -4.0537 2.00000
123 -4.0462 2.00000
124 -3.8046 2.00000
125 -3.7207 2.00000
126 -3.6965 2.00000
127 -3.6847 2.00000
128 -3.6325 2.00000
129 -3.5316 2.00000
130 -3.4880 2.00000
131 -3.4609 2.00000
132 -3.4348 2.00000
133 -3.4288 2.00000
134 -3.1608 2.00000
135 -3.1287 2.00000
136 -3.0320 2.00000
137 -2.8374 2.00000
138 -2.6319 2.00000
139 -2.6103 2.00000
140 -2.5257 2.00000
141 -2.4092 2.00000
142 -2.3127 2.00000
143 -2.3018 2.00000
144 -2.2984 2.00000
145 -2.2587 2.00000
146 -2.2108 2.00000
147 -2.2032 2.00000
148 -2.1840 2.00000
149 -2.1531 2.00000
150 -2.1136 2.00000
151 -2.0761 2.00000
152 -1.9938 2.00000
153 -1.9248 2.00000
154 -1.9033 2.00000
155 -1.8260 2.00000
156 -1.7318 2.00000
157 -1.6064 2.00000
158 -1.3860 2.00014
159 -1.1412 2.02680
160 -0.9487 2.00969
161 -0.9241 1.94732
162 -0.9049 1.87900
163 -0.7285 0.61210
164 -0.6001 -0.01494
165 0.3436 -0.00000
166 0.6648 -0.00000
167 0.6715 -0.00000
168 0.7285 -0.00000
169 0.7335 -0.00000
170 0.7352 -0.00000
171 0.9071 -0.00000
172 0.9507 -0.00000
173 0.9930 -0.00000
174 1.0180 -0.00000
175 1.0732 -0.00000
176 1.2177 -0.00000
177 1.2590 -0.00000
178 1.4108 -0.00000
179 1.5576 -0.00000
180 1.6549 -0.00000
181 1.7205 -0.00000
182 1.7360 -0.00000
183 2.0906 -0.00000
184 2.1005 -0.00000
185 2.1685 -0.00000
186 2.2257 -0.00000
187 2.2547 -0.00000
188 2.3122 -0.00000
189 2.4352 -0.00000
190 2.4590 -0.00000
191 2.4893 -0.00000
192 2.5107 -0.00000
193 2.5393 -0.00000
194 2.5614 -0.00000
195 2.6079 -0.00000
196 2.8287 -0.00000
197 2.8463 -0.00000
198 2.9026 -0.00000
199 3.0229 -0.00000
200 3.1409 -0.00000
201 3.1858 -0.00000
202 3.2089 -0.00000
203 3.2237 -0.00000
204 3.2330 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.9764 2.00000
2 -25.2595 2.00000
3 -24.7264 2.00000
4 -24.4279 2.00000
5 -22.5564 2.00000
6 -21.9324 2.00000
7 -21.5044 2.00000
8 -21.4889 2.00000
9 -21.4864 2.00000
10 -21.4553 2.00000
11 -21.4534 2.00000
12 -21.4466 2.00000
13 -21.2011 2.00000
14 -20.9645 2.00000
15 -20.9031 2.00000
16 -20.7962 2.00000
17 -20.7937 2.00000
18 -20.7570 2.00000
19 -20.7535 2.00000
20 -20.6452 2.00000
21 -20.6164 2.00000
22 -19.9411 2.00000
23 -16.6508 2.00000
24 -11.8733 2.00000
25 -11.8004 2.00000
26 -11.5968 2.00000
27 -11.1994 2.00000
28 -11.1226 2.00000
29 -10.9850 2.00000
30 -10.8555 2.00000
31 -10.8042 2.00000
32 -10.7901 2.00000
33 -10.7460 2.00000
34 -10.6002 2.00000
35 -10.5512 2.00000
36 -10.3693 2.00000
37 -10.3248 2.00000
38 -10.2930 2.00000
39 -10.2604 2.00000
40 -9.9295 2.00000
41 -9.8723 2.00000
42 -9.7599 2.00000
43 -9.6185 2.00000
44 -9.5991 2.00000
45 -9.5355 2.00000
46 -9.4295 2.00000
47 -9.4108 2.00000
48 -9.3288 2.00000
49 -9.3256 2.00000
50 -8.9422 2.00000
51 -8.6720 2.00000
52 -8.6607 2.00000
53 -8.4372 2.00000
54 -8.4287 2.00000
55 -8.3781 2.00000
56 -8.2790 2.00000
57 -8.1918 2.00000
58 -8.0383 2.00000
59 -7.9362 2.00000
60 -7.5422 2.00000
61 -7.5134 2.00000
62 -7.4707 2.00000
63 -7.4680 2.00000
64 -7.4501 2.00000
65 -7.4104 2.00000
66 -7.3283 2.00000
67 -7.2979 2.00000
68 -7.1229 2.00000
69 -7.0323 2.00000
70 -6.8445 2.00000
71 -6.7464 2.00000
72 -6.6584 2.00000
73 -6.6289 2.00000
74 -6.4757 2.00000
75 -6.4173 2.00000
76 -6.2770 2.00000
77 -6.1098 2.00000
78 -6.0548 2.00000
79 -6.0126 2.00000
80 -5.9278 2.00000
81 -5.9147 2.00000
82 -5.8551 2.00000
83 -5.8241 2.00000
84 -5.7938 2.00000
85 -5.7092 2.00000
86 -5.6636 2.00000
87 -5.6226 2.00000
88 -5.5375 2.00000
89 -5.4751 2.00000
90 -5.4427 2.00000
91 -5.3987 2.00000
92 -5.3653 2.00000
93 -5.3083 2.00000
94 -5.3037 2.00000
95 -5.2826 2.00000
96 -5.2195 2.00000
97 -5.1467 2.00000
98 -5.1370 2.00000
99 -5.0167 2.00000
100 -5.0136 2.00000
101 -4.9903 2.00000
102 -4.9449 2.00000
103 -4.9176 2.00000
104 -4.8657 2.00000
105 -4.8404 2.00000
106 -4.7940 2.00000
107 -4.7135 2.00000
108 -4.6711 2.00000
109 -4.6300 2.00000
110 -4.5912 2.00000
111 -4.5765 2.00000
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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
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Hartree 33379.94905-28106.35624 32426.63866 107.13703 -60.67740 14.21409
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Total -0.0564615 -14.7194128 -8.4754931 -4.3093550 -6.2257884 2.4738123
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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0.332E+02 -.843E+02 -.328E+02 -.380E+02 0.852E+02 0.371E+02 0.488E+01 -.909E+00 -.437E+01 -.468E-03 -.319E-02 -.975E-04
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0.136E+02 -.114E+03 -.224E+02 -.143E+02 0.117E+03 0.230E+02 -.288E-01 -.462E+00 0.150E+00 0.164E-01 -.811E-01 -.240E-01
0.348E+02 -.475E+03 -.781E+02 -.426E+02 0.482E+03 0.829E+02 0.755E+01 -.714E+01 -.470E+01 0.546E-01 -.797E-01 -.640E-01
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0.436E+02 -.767E+03 0.385E+03 -.492E+02 0.795E+03 -.435E+03 0.590E+01 -.270E+02 0.469E+02 0.444E-01 -.373E-01 0.397E-01
0.525E+02 -.787E+03 -.335E+03 -.632E+02 0.804E+03 0.379E+03 0.106E+02 -.167E+02 -.446E+02 -.332E-02 -.819E-01 -.326E-01
0.213E+03 -.740E+03 0.491E+01 -.247E+03 0.752E+03 0.565E+01 0.337E+02 -.116E+02 -.105E+02 0.355E-01 -.575E-01 0.232E-02
0.519E+02 -.810E+03 -.875E+02 -.537E+02 0.829E+03 0.897E+02 0.203E+01 -.222E+02 -.237E+01 0.211E-01 -.905E-01 -.363E-01
-.200E+03 -.857E+03 0.258E+03 0.207E+03 0.869E+03 -.266E+03 -.618E+01 -.120E+02 0.740E+01 0.101E-01 -.221E+00 0.114E-02
-----------------------------------------------------------------------------------------------
-.105E+03 0.408E+02 0.270E+02 -.171E-12 0.568E-12 0.000E+00 0.105E+03 -.404E+02 -.267E+02 0.153E+00 -.384E+00 -.170E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50361 7.78485 0.68083 0.002925 -0.002510 0.023236
6.50761 9.75593 4.81629 0.001805 0.011829 0.011355
0.75531 7.78093 2.08917 0.001923 -0.005972 -0.019928
0.75810 9.70697 3.44465 -0.004793 0.009313 -0.013207
6.56837 13.72758 4.74201 0.040155 -0.459460 -0.447174
0.79055 13.61116 3.31997 -0.020443 -0.087242 0.158695
6.49757 11.61394 0.71532 0.001902 0.037811 -0.001661
6.47571 5.81240 4.79148 0.000469 -0.010797 -0.012856
0.75966 11.60954 2.08563 0.009222 0.005763 -0.005250
0.72751 5.79438 3.40219 0.001265 -0.020163 0.009140
2.68125 16.61324 5.61940 -2.834192 -0.575822 3.173901
6.50592 7.79694 6.11925 -0.001851 0.001326 0.019594
6.50830 9.72405 10.17531 -0.012094 0.008860 0.012158
0.75702 7.81563 7.52166 0.001458 0.004725 -0.026020
0.76526 9.79950 8.80679 0.002026 0.008781 0.014309
6.52482 13.60480 10.29676 0.019437 -0.070056 -0.262704
0.77689 13.72548 8.89759 -0.177864 0.018133 0.309806
6.51898 11.75643 6.08486 -0.003636 -0.026517 0.002157
6.47559 5.79338 10.21571 0.004391 -0.019448 -0.008225
0.76746 11.78528 7.49475 -0.013780 0.032491 -0.028123
0.72902 5.81892 8.83226 0.003796 -0.022968 0.008025
2.67154 7.78477 0.68186 0.001708 -0.000337 0.030187
2.67783 9.74286 4.81023 0.002676 0.019051 -0.010278
4.58814 7.78686 2.08815 0.001466 0.008836 -0.020377
4.59521 9.71478 3.44371 -0.003272 0.016235 0.002149
2.69842 13.66384 4.71388 0.032627 -0.917634 -0.794006
4.64147 13.68609 3.36837 0.057022 -0.376339 0.117026
2.69513 11.60933 0.73074 -0.020572 0.024870 0.000756
2.64307 5.80588 4.79070 0.003592 -0.018759 -0.025193
4.60497 11.65084 2.13237 -0.017528 -0.005969 0.019731
4.55961 5.79965 3.40205 0.003323 -0.012718 0.019900
2.67003 7.78854 6.11809 0.003599 0.011714 0.029662
2.68265 9.72560 10.17979 0.005637 0.011450 0.007044
4.58743 7.80350 7.51456 0.007964 -0.000566 -0.021583
4.59520 9.77831 8.80218 -0.005836 -0.001759 0.002923
2.69062 13.59687 10.31743 -0.064387 -0.023782 -0.298066
4.59069 13.68551 8.89925 0.003893 -0.335548 0.403812
2.68450 11.72976 6.09053 0.022487 -0.015380 0.025258
2.64431 5.79357 10.21708 0.005302 -0.022259 -0.012361
4.60244 11.76000 7.49307 -0.000006 0.023001 -0.006061
4.55960 5.81258 8.83115 0.002100 -0.019629 0.004626
4.58070 16.73022 8.02747 1.593229 -0.560699 1.124546
2.59227 14.95999 5.69170 0.926225 1.511751 0.152904
0.86141 14.93202 2.28131 0.030610 0.075261 -0.007896
2.55990 4.50468 5.86189 0.000855 0.019591 -0.003480
0.64270 4.48491 2.34097 -0.003050 0.014605 0.001329
2.77451 14.92068 0.50216 0.037325 0.091205 0.113138
0.82650 15.19988 8.24949 7.349211 -12.655710 8.630119
2.55961 4.48771 0.44513 -0.002772 0.016860 -0.004619
0.64540 4.53369 7.74221 -0.001742 0.020885 0.001547
6.58252 15.02635 5.73064 -0.285066 0.291944 0.346466
4.72216 14.93976 2.26142 -0.048864 0.250861 0.082089
6.39049 4.51402 5.86594 -0.000042 0.017699 -0.004308
4.47684 4.49099 2.33963 -0.003348 0.019189 0.004154
6.60577 14.93499 0.47604 -0.031402 0.079084 0.126397
4.54894 15.08483 8.05066 -0.203599 0.623112 -0.338548
6.39209 4.48776 0.44411 -0.003061 0.019206 -0.004960
4.47533 4.52437 7.74491 -0.001657 0.014447 0.000817
0.09565 15.03844 1.63136 -0.019572 -0.006163 -0.019321
7.15076 4.43117 6.51835 0.001607 -0.006931 -0.001894
1.40107 4.39563 1.68894 0.003287 -0.006092 -0.000491
2.01004 15.03635 1.15622 0.003086 -0.015597 -0.040641
0.49989 15.80398 7.84169 -7.091922 12.500508 -8.550748
7.14993 4.39931 1.09721 0.003112 -0.007658 -0.002610
1.40712 4.44219 7.09251 0.002127 -0.008681 0.000308
7.25573 15.73162 5.72493 0.231386 0.235515 -0.094192
3.93922 15.05295 1.63353 -0.050423 -0.017662 -0.067169
3.31886 4.42099 6.51526 0.005786 -0.007585 -0.000905
5.23491 4.40155 1.68709 0.002926 -0.005973 0.000153
5.84417 15.03633 1.14117 0.071678 -0.002239 -0.087426
3.31842 4.39939 1.09696 0.000468 -0.005503 -0.001190
5.23632 4.43790 7.09357 0.003045 -0.009599 0.000363
3.44853 18.73212 6.97360 -0.791280 2.512396 0.756861
3.54891 17.37447 6.86568 -0.224912 0.684197 -0.049225
6.11978 17.13390 7.82014 -0.302802 0.019555 -0.115413
2.55074 17.25659 4.25655 0.340720 0.503527 -3.259463
4.22121 17.23660 9.49674 -0.187339 0.008416 -0.181078
1.10092 16.88255 6.09618 0.233165 -0.125559 0.041660
3.29475 20.07249 7.20500 0.235033 -3.071489 -0.200888
4.27867 18.42269 5.53933 1.114057 -0.219229 -0.738761
-----------------------------------------------------------------------------------
total drift: 0.066718 0.007298 0.083887
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -441.5768980238 eV
energy without entropy= -441.5575102998 energy(sigma->0) = -441.57043545
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.931 0.175 1.809
6 0.709 0.929 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.632 0.961 0.493 2.086
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.920 0.060 1.703
16 0.712 0.919 0.152 1.784
17 0.698 0.912 0.187 1.796
18 0.726 0.920 0.056 1.701
19 0.706 0.918 0.149 1.772
20 0.726 0.916 0.055 1.697
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.706 0.934 0.177 1.817
27 0.709 0.923 0.153 1.785
28 0.725 0.940 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.932 0.058 1.716
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.709
33 0.723 0.931 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.711 0.921 0.153 1.785
37 0.705 0.913 0.170 1.788
38 0.725 0.923 0.056 1.704
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.629 0.958 0.486 2.072
43 1.244 2.962 0.006 4.212
44 1.247 2.938 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.232 3.109 0.012 4.352
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.241 2.960 0.010 4.211
52 1.246 2.943 0.009 4.198
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.972 0.005 4.213
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.219 0.014 0.001 0.234
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.091 0.003 0.000 0.094
74 1.004 2.095 0.010 3.110
75 1.474 3.749 0.005 5.228
76 1.477 3.777 0.008 5.262
77 1.475 3.746 0.006 5.227
78 1.470 3.753 0.004 5.227
79 1.480 3.646 0.001 5.128
80 1.502 3.595 0.003 5.100
--------------------------------------------------
tot 61.86 110.55 5.08 177.49
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 1020.201
User time (sec): 1016.874
System time (sec): 3.327
Elapsed time (sec): 1020.348
Maximum memory used (kb): 1656768.
Average memory used (kb): N/A
Minor page faults: 286245
Major page faults: 0
Voluntary context switches: 10947