./iterations/neb0_image08_iter28_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 14:27:16
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 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.661 0.518- 76 1.62 43 1.65 74 1.73 80 1.73 78 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.68 7 2.35 17 2.38 37 2.38
17 0.102 0.542 0.822- 48 1.62 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 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 0.353 0.542 0.436- 43 1.62 27 2.37 6 2.38 38 2.40
27 0.607 0.541 0.311- 52 1.68 30 2.37 26 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.198- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.541 0.821- 56 1.64 36 2.38 40 2.38 16 2.38
38 0.351 0.464 0.561- 23 2.37 20 2.38 40 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 37 2.38 38 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.595 0.662 0.745- 75 1.59 77 1.59 56 1.66 74 1.69
43 0.352 0.596 0.517- 26 1.62 11 1.65
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.114 0.604 0.779- 63 0.98 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.00 21 1.69
51 0.868 0.592 0.537- 66 0.99 5 1.64
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.596 0.596 0.744- 37 1.64 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.626 0.707- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.950 0.622 0.530- 51 0.99
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.752 0.651- 79 0.94
74 0.444 0.688 0.649- 42 1.69 11 1.73
75 0.792 0.679 0.720- 42 1.59
76 0.274 0.680 0.385- 11 1.62
77 0.546 0.680 0.881- 42 1.59
78 0.138 0.665 0.580- 11 1.76
79 0.435 0.789 0.661- 73 0.94
80 0.560 0.676 0.471- 11 1.73
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)
0.849326760 0.307808960 0.062567960
0.849885840 0.385267040 0.444400410
0.099241250 0.307526990 0.192586850
0.099255680 0.383552150 0.317570560
0.858992840 0.542401700 0.438592810
0.103458860 0.537740590 0.305648800
0.847494990 0.458968970 0.066389420
0.845653560 0.229866050 0.442221190
0.099345300 0.458672300 0.192403230
0.095413720 0.229111030 0.313690410
0.349965270 0.660837080 0.518157430
0.849842910 0.308103840 0.564955410
0.849453770 0.384512540 0.939100460
0.099530320 0.309282400 0.694543280
0.100301040 0.387744190 0.813056910
0.851561490 0.537254340 0.950567250
0.102353170 0.542476170 0.821942130
0.850949570 0.464358240 0.560219270
0.845664600 0.229131320 0.942590260
0.100674090 0.466051650 0.690767840
0.095805090 0.230274250 0.814884180
0.349333940 0.307819110 0.062697030
0.349893260 0.384904230 0.443448140
0.599401060 0.308020230 0.192561630
0.600480130 0.383964620 0.318068830
0.352808510 0.541960510 0.435733320
0.606806590 0.540820320 0.311003840
0.353377770 0.458912370 0.068397790
0.345330370 0.229555010 0.442055180
0.602100030 0.460632900 0.198343260
0.595573630 0.229557870 0.313895100
0.348911270 0.307820240 0.564715860
0.350899550 0.384679470 0.939777070
0.599261740 0.308561680 0.693562950
0.600109540 0.386640400 0.812152880
0.352604790 0.537003330 0.952658680
0.600433760 0.540579560 0.821079460
0.351215550 0.463927550 0.561012870
0.345797170 0.229138600 0.942733950
0.601349340 0.464792320 0.691272530
0.595651640 0.229871220 0.814652350
0.595264770 0.661620320 0.744720430
0.351516900 0.595660480 0.517397760
0.112804350 0.589479110 0.209166710
0.334621950 0.178052440 0.540488350
0.084310320 0.177361960 0.215937310
0.363554910 0.589306980 0.046559460
0.113904910 0.603517060 0.779266980
0.334556950 0.177606940 0.041078780
0.084718950 0.179670150 0.713979010
0.867683600 0.591798300 0.536656050
0.615323690 0.591242410 0.211074620
0.834387850 0.178461320 0.540904370
0.584771460 0.177884010 0.215911200
0.861514290 0.589940190 0.043739740
0.596485650 0.596254060 0.743609930
0.834608670 0.177603740 0.040930450
0.584494830 0.179031140 0.714387170
0.012921030 0.594084790 0.149650400
0.933524130 0.175229850 0.601121020
0.183305570 0.173838500 0.155827550
0.263324260 0.593943770 0.106495320
0.092434110 0.625588710 0.706600140
0.933582220 0.174009150 0.101060570
0.184228400 0.175890590 0.654231230
0.949934140 0.621645140 0.529885720
0.514889510 0.595021400 0.151375810
0.433621860 0.174698200 0.600740650
0.683701610 0.174283520 0.155756920
0.763314690 0.594229680 0.105089560
0.433565390 0.174133050 0.101199320
0.683816800 0.175547010 0.654375500
0.441175900 0.751790920 0.650819080
0.443521210 0.687533080 0.649117160
0.791827910 0.679462610 0.720440960
0.274294470 0.679622140 0.385364560
0.545768640 0.680089110 0.880990580
0.137685470 0.664961700 0.579800300
0.435486260 0.788581740 0.660512970
0.560085350 0.675655750 0.471308930
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)
0.84932676 0.30780896 0.06256796
0.84988584 0.38526704 0.44440041
0.09924125 0.30752699 0.19258685
0.09925568 0.38355215 0.31757056
0.85899284 0.54240170 0.43859281
0.10345886 0.53774059 0.30564880
0.84749499 0.45896897 0.06638942
0.84565356 0.22986605 0.44222119
0.09934530 0.45867230 0.19240323
0.09541372 0.22911103 0.31369041
0.34996527 0.66083708 0.51815743
0.84984291 0.30810384 0.56495541
0.84945377 0.38451254 0.93910046
0.09953032 0.30928240 0.69454328
0.10030104 0.38774419 0.81305691
0.85156149 0.53725434 0.95056725
0.10235317 0.54247617 0.82194213
0.85094957 0.46435824 0.56021927
0.84566460 0.22913132 0.94259026
0.10067409 0.46605165 0.69076784
0.09580509 0.23027425 0.81488418
0.34933394 0.30781911 0.06269703
0.34989326 0.38490423 0.44344814
0.59940106 0.30802023 0.19256163
0.60048013 0.38396462 0.31806883
0.35280851 0.54196051 0.43573332
0.60680659 0.54082032 0.31100384
0.35337777 0.45891237 0.06839779
0.34533037 0.22955501 0.44205518
0.60210003 0.46063290 0.19834326
0.59557363 0.22955787 0.31389510
0.34891127 0.30782024 0.56471586
0.35089955 0.38467947 0.93977707
0.59926174 0.30856168 0.69356295
0.60010954 0.38664040 0.81215288
0.35260479 0.53700333 0.95265868
0.60043376 0.54057956 0.82107946
0.35121555 0.46392755 0.56101287
0.34579717 0.22913860 0.94273395
0.60134934 0.46479232 0.69127253
0.59565164 0.22987122 0.81465235
0.59526477 0.66162032 0.74472043
0.35151690 0.59566048 0.51739776
0.11280435 0.58947911 0.20916671
0.33462195 0.17805244 0.54048835
0.08431032 0.17736196 0.21593731
0.36355491 0.58930698 0.04655946
0.11390491 0.60351706 0.77926698
0.33455695 0.17760694 0.04107878
0.08471895 0.17967015 0.71397901
0.86768360 0.59179830 0.53665605
0.61532369 0.59124241 0.21107462
0.83438785 0.17846132 0.54090437
0.58477146 0.17788401 0.21591120
0.86151429 0.58994019 0.04373974
0.59648565 0.59625406 0.74360993
0.83460867 0.17760374 0.04093045
0.58449483 0.17903114 0.71438717
0.01292103 0.59408479 0.14965040
0.93352413 0.17522985 0.60112102
0.18330557 0.17383850 0.15582755
0.26332426 0.59394377 0.10649532
0.09243411 0.62558871 0.70660014
0.93358222 0.17400915 0.10106057
0.18422840 0.17589059 0.65423123
0.94993414 0.62164514 0.52988572
0.51488951 0.59502140 0.15137581
0.43362186 0.17469820 0.60074065
0.68370161 0.17428352 0.15575692
0.76331469 0.59422968 0.10508956
0.43356539 0.17413305 0.10119932
0.68381680 0.17554701 0.65437550
0.44117590 0.75179092 0.65081908
0.44352121 0.68753308 0.64911716
0.79182791 0.67946261 0.72044096
0.27429447 0.67962214 0.38536456
0.54576864 0.68008911 0.88099058
0.13768547 0.66496170 0.57980030
0.43548626 0.78858174 0.66051297
0.56008535 0.67565575 0.47130893
position of ions in cartesian coordinates (Angst):
6.50847589 7.79563128 0.67806525
6.51276018 9.75735011 4.81608279
0.76049562 7.78849005 2.08711377
0.76060620 9.71391846 3.44159473
6.58254803 13.73697393 4.75314432
0.79281559 13.61892573 3.31239551
6.49443886 11.62393993 0.71947941
6.48032780 5.82163356 4.79246601
0.76129297 11.61642640 2.08512383
0.73116488 5.80251177 3.39954453
2.68181886 16.73649206 5.61540679
6.51243120 7.80309947 6.12256867
6.50944918 9.73824149 10.17727585
0.76271080 7.83294792 7.52694611
0.76861690 9.82008690 8.81130913
6.52560085 13.60661087 10.30154444
0.78434258 13.73885998 8.90760057
6.52091165 11.76042966 6.07124189
6.48041240 5.80302564 10.21509572
0.77147562 11.80331730 7.48603068
0.73416399 5.83197171 8.83111173
2.67698092 7.79588834 0.67946402
2.68126704 9.74816151 4.80576279
4.59327026 7.80098195 2.08684045
4.60153928 9.72436476 3.44699461
2.70360689 13.72580027 4.72215528
4.65001958 13.69692359 3.37042948
2.70796919 11.62250647 0.74124463
2.64630116 5.81375609 4.79066692
4.61395274 11.66608095 2.14949748
4.56394028 5.81382853 3.40176281
2.67374195 7.79591696 6.11997260
2.68897834 9.74246919 10.18460845
4.59220264 7.81469482 7.51632202
4.59869942 9.79213210 8.80151192
2.70204577 13.60025374 10.32420981
4.60118395 13.69082605 8.89825159
2.69139988 11.74952192 6.07984234
2.64987829 5.80321001 10.21665293
4.60820013 11.77142325 7.49150014
4.56453808 5.82176449 8.82859933
4.56157346 16.75632855 8.07072893
2.69370916 15.08581645 5.60717405
0.86443101 14.92926584 2.26679402
2.56424147 4.50939171 5.85741278
0.64607841 4.49190447 2.34016877
2.78595763 14.92490644 0.50457697
0.87286472 15.28479376 8.44511887
2.56374336 4.49810888 0.44518142
0.64920979 4.55036215 7.73757617
6.64914620 14.98800211 5.81588114
4.71528697 14.97392352 2.28747054
6.39399753 4.51974708 5.86192129
4.48116218 4.50512601 2.33988581
6.60187016 14.94094324 0.47401893
4.57092918 15.10084957 8.05869415
6.39568970 4.49802784 0.44357393
4.47904233 4.53417846 7.74199950
0.09901514 15.04591021 1.62180029
7.15368876 4.43790623 6.51450479
1.40468891 4.40266862 1.68874367
2.01788014 15.04233871 1.15411747
0.70833183 15.84378479 7.65760943
7.15413391 4.40699053 1.09521967
1.41176065 4.45464026 7.09007394
7.27944031 15.74390914 5.74250932
3.94564980 15.06963098 1.64049901
3.32288768 4.42444155 6.51038262
5.23927381 4.41393928 1.68797824
5.84935680 15.04957972 1.13888289
3.32245494 4.41012845 1.09672334
5.24015652 4.44593868 7.09163743
3.38077504 19.04000720 7.05309558
3.39874738 17.41260029 7.03465143
6.06785646 17.20820595 7.80760600
2.10194595 17.21224624 4.17629593
4.18227967 17.22407282 9.54752397
1.05509753 16.84095301 6.28344660
3.33717476 19.97177886 7.15815079
4.29199005 17.11179266 5.10769741
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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 2356
Maximum index for augmentation-charges 4215 (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 : 1696
total energy-change (2. order) : 0.2105059E+04 (-0.1160607E+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 = 23901.56959173
-Hartree energ DENC = -38072.75738813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34242372
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00353490
eigenvalues EBANDS = -534.18604100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2105.05947411 eV
energy without entropy = 2105.05593920 energy(sigma->0) = 2105.05829581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2245978E+04 (-0.2156519E+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 = 23901.56959173
-Hartree energ DENC = -38072.75738813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34242372
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01235713
eigenvalues EBANDS = -2780.17254226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.91820493 eV
energy without entropy = -140.93056205 energy(sigma->0) = -140.92232397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3256393E+03 (-0.3223355E+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 = 23901.56959173
-Hartree energ DENC = -38072.75738813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34242372
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02207555
eigenvalues EBANDS = -3105.77742893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.55752428 eV
energy without entropy = -466.53544873 energy(sigma->0) = -466.55016576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1227962E+02 (-0.1222861E+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 = 23901.56959173
-Hartree energ DENC = -38072.75738813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34242372
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02418457
eigenvalues EBANDS = -3118.05494278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.83714715 eV
energy without entropy = -478.81296258 energy(sigma->0) = -478.82908562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4650542E+00 (-0.4647992E+00)
number of electron 325.9999915 magnetization
augmentation part 12.2410382 magnetization
Broyden mixing:
rms(total) = 0.42878E+01 rms(broyden)= 0.42844E+01
rms(prec ) = 0.44757E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38072.75738813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34242372
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02424845
eigenvalues EBANDS = -3118.51993315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.30220140 eV
energy without entropy = -479.27795294 energy(sigma->0) = -479.29411858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3163270E+02 (-0.1447208E+02)
number of electron 325.9999908 magnetization
augmentation part 9.4472354 magnetization
Broyden mixing:
rms(total) = 0.27063E+01 rms(broyden)= 0.27042E+01
rms(prec ) = 0.27615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9093
0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38480.34731940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.73237338
PAW double counting = 19918.28144123 -19249.37951572
entropy T*S EENTRO = 0.02210597
eigenvalues EBANDS = -2699.43005730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.66950591 eV
energy without entropy = -447.69161188 energy(sigma->0) = -447.67687457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3394634E-01 (-0.3837727E+01)
number of electron 325.9999915 magnetization
augmentation part 9.1444625 magnetization
Broyden mixing:
rms(total) = 0.13467E+01 rms(broyden)= 0.13447E+01
rms(prec ) = 0.14146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
1.2062 0.8031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38531.02160320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.73600373
PAW double counting = 26933.25399634 -26264.34230236
entropy T*S EENTRO = -0.01216580
eigenvalues EBANDS = -2652.76884690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.70345225 eV
energy without entropy = -447.69128645 energy(sigma->0) = -447.69939698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) : 0.4975119E+00 (-0.7694243E+00)
number of electron 325.9999907 magnetization
augmentation part 9.0208720 magnetization
Broyden mixing:
rms(total) = 0.99281E+00 rms(broyden)= 0.99005E+00
rms(prec ) = 0.10683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0225
1.2833 1.2833 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38540.51103770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.42122032
PAW double counting = 30930.71416933 -30261.48802997
entropy T*S EENTRO = 0.01244427
eigenvalues EBANDS = -2645.80617254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.20594035 eV
energy without entropy = -447.21838462 energy(sigma->0) = -447.21008844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1401158E+01 (-0.7136616E+00)
number of electron 325.9999918 magnetization
augmentation part 9.4423818 magnetization
Broyden mixing:
rms(total) = 0.55114E+00 rms(broyden)= 0.54637E+00
rms(prec ) = 0.63568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
2.2355 0.9664 0.9664 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38555.09798553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.66294561
PAW double counting = 32954.99975527 -32285.56398173
entropy T*S EENTRO = -0.00068986
eigenvalues EBANDS = -2631.25629191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80478220 eV
energy without entropy = -445.80409234 energy(sigma->0) = -445.80455224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.6291440E+00 (-0.6307467E+00)
number of electron 325.9999905 magnetization
augmentation part 9.0931381 magnetization
Broyden mixing:
rms(total) = 0.64050E+00 rms(broyden)= 0.63587E+00
rms(prec ) = 0.72338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
2.2687 1.0478 1.0478 0.6805 0.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38586.13519359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76984404
PAW double counting = 35104.60404318 -34435.41278213
entropy T*S EENTRO = 0.00517964
eigenvalues EBANDS = -2603.71648328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.43392621 eV
energy without entropy = -446.43910585 energy(sigma->0) = -446.43565276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.7831890E+00 (-0.6567739E-01)
number of electron 325.9999908 magnetization
augmentation part 9.1204459 magnetization
Broyden mixing:
rms(total) = 0.32819E+00 rms(broyden)= 0.32811E+00
rms(prec ) = 0.37443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
2.2723 1.2953 1.0297 0.8120 0.8120 0.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38590.68691105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98641545
PAW double counting = 35079.82485023 -34410.53744185
entropy T*S EENTRO = -0.02636389
eigenvalues EBANDS = -2598.66275207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65073723 eV
energy without entropy = -445.62437334 energy(sigma->0) = -445.64194927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2694489E-01 (-0.1795430E+00)
number of electron 325.9999915 magnetization
augmentation part 9.3498590 magnetization
Broyden mixing:
rms(total) = 0.41108E+00 rms(broyden)= 0.40690E+00
rms(prec ) = 0.46471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
2.3019 1.2901 0.9150 0.7443 0.5961 0.5961 0.4014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38589.72157342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89940492
PAW double counting = 34880.21373077 -34210.75944231
entropy T*S EENTRO = -0.04618430
eigenvalues EBANDS = -2599.71508371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67768212 eV
energy without entropy = -445.63149782 energy(sigma->0) = -445.66228735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7206560E-01 (-0.8590385E-01)
number of electron 325.9999910 magnetization
augmentation part 9.2127871 magnetization
Broyden mixing:
rms(total) = 0.11163E+00 rms(broyden)= 0.10759E+00
rms(prec ) = 0.11929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9299
2.2751 1.3524 1.0244 0.7724 0.7724 0.3855 0.4285 0.4285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38590.56334560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04564376
PAW double counting = 34922.52958193 -34253.12794065
entropy T*S EENTRO = -0.06164461
eigenvalues EBANDS = -2598.87937728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60561652 eV
energy without entropy = -445.54397191 energy(sigma->0) = -445.58506831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1400409E-01 (-0.9145108E-02)
number of electron 325.9999913 magnetization
augmentation part 9.2751554 magnetization
Broyden mixing:
rms(total) = 0.14245E+00 rms(broyden)= 0.14190E+00
rms(prec ) = 0.16094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
2.6112 2.6112 0.9895 0.9895 0.8388 0.8388 0.7047 0.3868 0.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38590.92663436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02439880
PAW double counting = 34864.19099315 -34194.77108584
entropy T*S EENTRO = -0.07794299
eigenvalues EBANDS = -2598.51081530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61962061 eV
energy without entropy = -445.54167761 energy(sigma->0) = -445.59363961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1637684E-01 (-0.3142394E-02)
number of electron 325.9999913 magnetization
augmentation part 9.3023877 magnetization
Broyden mixing:
rms(total) = 0.20526E+00 rms(broyden)= 0.20505E+00
rms(prec ) = 0.23677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
2.5211 2.5211 1.0685 0.9759 0.9759 0.8120 0.8120 0.5385 0.4183 0.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38592.40312818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15462554
PAW double counting = 34693.81201702 -34024.33316071
entropy T*S EENTRO = -0.07512886
eigenvalues EBANDS = -2597.24268818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63599744 eV
energy without entropy = -445.56086858 energy(sigma->0) = -445.61095449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2271557E-01 (-0.6616320E-02)
number of electron 325.9999912 magnetization
augmentation part 9.2639561 magnetization
Broyden mixing:
rms(total) = 0.71771E-01 rms(broyden)= 0.71091E-01
rms(prec ) = 0.82457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0800
2.8655 2.3896 1.2260 0.7795 0.7795 0.8860 0.8860 0.7125 0.5292 0.4133
0.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.24352548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22615745
PAW double counting = 34730.30295444 -34060.84821158
entropy T*S EENTRO = -0.07725767
eigenvalues EBANDS = -2596.42486497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61328187 eV
energy without entropy = -445.53602420 energy(sigma->0) = -445.58752931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3301246E-02 (-0.1551627E-02)
number of electron 325.9999911 magnetization
augmentation part 9.2355976 magnetization
Broyden mixing:
rms(total) = 0.24165E-01 rms(broyden)= 0.22397E-01
rms(prec ) = 0.24913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0650
2.9902 2.4253 1.2126 0.8911 0.8911 0.8874 0.8874 0.7444 0.5191 0.5191
0.4059 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.65052716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26983215
PAW double counting = 34734.43856848 -34064.99492011
entropy T*S EENTRO = -0.07224980
eigenvalues EBANDS = -2596.05875261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61658311 eV
energy without entropy = -445.54433331 energy(sigma->0) = -445.59249985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2673321E-02 (-0.1786831E-03)
number of electron 325.9999911 magnetization
augmentation part 9.2377750 magnetization
Broyden mixing:
rms(total) = 0.18447E-01 rms(broyden)= 0.18392E-01
rms(prec ) = 0.20336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
2.7606 2.4528 1.2582 1.2582 0.9584 0.9584 0.8260 0.8260 0.6228 0.6228
0.5639 0.4090 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.57681740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26710589
PAW double counting = 34719.27191624 -34049.82308130
entropy T*S EENTRO = -0.07255167
eigenvalues EBANDS = -2596.13729413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61925643 eV
energy without entropy = -445.54670476 energy(sigma->0) = -445.59507254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1298226E-02 (-0.5017524E-03)
number of electron 325.9999912 magnetization
augmentation part 9.2522568 magnetization
Broyden mixing:
rms(total) = 0.30894E-01 rms(broyden)= 0.30729E-01
rms(prec ) = 0.36148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
2.6341 2.2565 1.4527 1.4527 0.9038 0.9038 0.9339 0.9339 0.6836 0.6836
0.6189 0.6189 0.4093 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.49351510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25764109
PAW double counting = 34715.00744438 -34045.55444338
entropy T*S EENTRO = -0.07540129
eigenvalues EBANDS = -2596.21374630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62055466 eV
energy without entropy = -445.54515337 energy(sigma->0) = -445.59542090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.5890627E-03 (-0.6168257E-04)
number of electron 325.9999911 magnetization
augmentation part 9.2459552 magnetization
Broyden mixing:
rms(total) = 0.16428E-01 rms(broyden)= 0.16411E-01
rms(prec ) = 0.19392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
2.7888 2.2342 1.8918 1.4943 1.0698 1.0698 0.8570 0.8570 0.8342 0.8342
0.6352 0.6352 0.5919 0.4093 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.67157744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27356151
PAW double counting = 34727.17654166 -34057.73226886
entropy T*S EENTRO = -0.07432295
eigenvalues EBANDS = -2596.04454358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62114372 eV
energy without entropy = -445.54682077 energy(sigma->0) = -445.59636941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1807977E-02 (-0.1730055E-03)
number of electron 325.9999911 magnetization
augmentation part 9.2374084 magnetization
Broyden mixing:
rms(total) = 0.81593E-02 rms(broyden)= 0.78596E-02
rms(prec ) = 0.92769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
3.0675 2.3829 2.1449 1.4019 1.0685 1.0685 0.9347 0.9347 0.9315 0.9315
0.6509 0.6509 0.6546 0.6546 0.4093 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.61162349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28055760
PAW double counting = 34724.59291969 -34055.15194103
entropy T*S EENTRO = -0.07241860
eigenvalues EBANDS = -2596.11191181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62295170 eV
energy without entropy = -445.55053310 energy(sigma->0) = -445.59881217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1695459E-02 (-0.4357014E-04)
number of electron 325.9999911 magnetization
augmentation part 9.2372831 magnetization
Broyden mixing:
rms(total) = 0.11703E-01 rms(broyden)= 0.11676E-01
rms(prec ) = 0.13449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
3.6341 2.4997 1.6455 1.6351 1.6351 1.1096 1.1096 0.8823 0.8823 0.8710
0.8710 0.6453 0.6453 0.6372 0.6372 0.4093 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.40532334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27320797
PAW double counting = 34716.40238298 -34046.95772752
entropy T*S EENTRO = -0.07206775
eigenvalues EBANDS = -2596.31658543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62464716 eV
energy without entropy = -445.55257941 energy(sigma->0) = -445.60062458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8026437E-03 (-0.7802283E-04)
number of electron 325.9999911 magnetization
augmentation part 9.2440308 magnetization
Broyden mixing:
rms(total) = 0.92415E-02 rms(broyden)= 0.91007E-02
rms(prec ) = 0.10635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
4.4539 2.7431 2.4313 1.4056 1.4056 1.0617 1.0617 0.9314 0.9314 0.8489
0.8489 0.8925 0.6365 0.6365 0.4093 0.4093 0.6337 0.6337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.30449191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26782148
PAW double counting = 34710.22606407 -34040.77751064
entropy T*S EENTRO = -0.07383357
eigenvalues EBANDS = -2596.41496516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62544980 eV
energy without entropy = -445.55161623 energy(sigma->0) = -445.60083861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3930864E-03 (-0.1462387E-04)
number of electron 325.9999911 magnetization
augmentation part 9.2423742 magnetization
Broyden mixing:
rms(total) = 0.32523E-02 rms(broyden)= 0.32407E-02
rms(prec ) = 0.36537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
5.9778 2.7527 2.3422 1.6360 1.6360 1.0501 1.0501 1.0096 1.0096 0.8977
0.8977 0.8511 0.8511 0.4093 0.4093 0.6402 0.6402 0.6254 0.6254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.28023405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26997974
PAW double counting = 34714.79034916 -34045.34207612
entropy T*S EENTRO = -0.07325560
eigenvalues EBANDS = -2596.44207196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62584289 eV
energy without entropy = -445.55258729 energy(sigma->0) = -445.60142436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2176895E-03 (-0.7174015E-05)
number of electron 325.9999911 magnetization
augmentation part 9.2416052 magnetization
Broyden mixing:
rms(total) = 0.24392E-02 rms(broyden)= 0.24377E-02
rms(prec ) = 0.28352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
6.1964 2.6666 2.4694 1.6261 1.6261 1.0494 1.0494 1.1233 1.0357 1.0357
0.8821 0.8821 0.4093 0.4093 0.6444 0.6444 0.7197 0.7197 0.6076 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.27692416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27244738
PAW double counting = 34717.54221605 -34048.09517661
entropy T*S EENTRO = -0.07324314
eigenvalues EBANDS = -2596.44684603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62606058 eV
energy without entropy = -445.55281744 energy(sigma->0) = -445.60164620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.7929461E-04 (-0.1581674E-05)
number of electron 325.9999911 magnetization
augmentation part 9.2410691 magnetization
Broyden mixing:
rms(total) = 0.76226E-03 rms(broyden)= 0.74138E-03
rms(prec ) = 0.85124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
6.6901 2.7779 2.3790 1.9302 1.4016 1.2905 1.2905 1.0325 1.0325 0.8925
0.8925 1.0153 1.0153 0.8138 0.8138 0.4093 0.4093 0.6429 0.6429 0.6142
0.6142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.25439899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27282098
PAW double counting = 34719.28869909 -34049.84155148
entropy T*S EENTRO = -0.07307558
eigenvalues EBANDS = -2596.47009984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62613987 eV
energy without entropy = -445.55306430 energy(sigma->0) = -445.60178135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.7990400E-04 (-0.9281679E-06)
number of electron 325.9999911 magnetization
augmentation part 9.2404018 magnetization
Broyden mixing:
rms(total) = 0.11038E-02 rms(broyden)= 0.10903E-02
rms(prec ) = 0.12630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
7.1174 2.8232 2.3795 2.2423 1.4207 1.4207 1.0393 1.0393 1.1853 1.1853
0.8937 0.8937 0.8647 0.8647 0.9039 0.4093 0.4093 0.6418 0.6418 0.7747
0.6179 0.6179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.23076090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27320000
PAW double counting = 34720.18896656 -34050.74215822
entropy T*S EENTRO = -0.07293144
eigenvalues EBANDS = -2596.49400172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62621978 eV
energy without entropy = -445.55328834 energy(sigma->0) = -445.60190930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2764576E-04 (-0.2741272E-06)
number of electron 325.9999911 magnetization
augmentation part 9.2406664 magnetization
Broyden mixing:
rms(total) = 0.24302E-03 rms(broyden)= 0.23795E-03
rms(prec ) = 0.27759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
7.5816 3.0203 2.5690 2.5690 1.6731 1.6731 1.0416 1.0416 1.2202 1.2202
0.9035 0.9035 0.9483 0.9483 0.9373 0.4093 0.4093 0.6425 0.6425 0.7799
0.7799 0.6151 0.6151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.19616153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27187386
PAW double counting = 34719.76618398 -34050.31908442
entropy T*S EENTRO = -0.07301779
eigenvalues EBANDS = -2596.52750746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62624742 eV
energy without entropy = -445.55322963 energy(sigma->0) = -445.60190816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3236078E-04 (-0.2680302E-06)
number of electron 325.9999911 magnetization
augmentation part 9.2408091 magnetization
Broyden mixing:
rms(total) = 0.12103E-03 rms(broyden)= 0.11948E-03
rms(prec ) = 0.14135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
7.7346 3.3092 2.5116 2.5116 1.6450 1.6450 1.2798 1.2798 1.0465 1.0465
0.9006 0.9006 0.9462 0.9462 0.9730 0.4093 0.4093 0.8575 0.8014 0.8014
0.6425 0.6425 0.6163 0.6163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.14873796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27038619
PAW double counting = 34719.07969337 -34049.63223428
entropy T*S EENTRO = -0.07302822
eigenvalues EBANDS = -2596.57382481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62627978 eV
energy without entropy = -445.55325156 energy(sigma->0) = -445.60193704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8607247E-05 (-0.6473546E-07)
number of electron 325.9999911 magnetization
augmentation part 9.2408091 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23901.56959173
-Hartree energ DENC = -38593.14458340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27076010
PAW double counting = 34719.26458303 -34049.81734056
entropy T*S EENTRO = -0.07299186
eigenvalues EBANDS = -2596.57818163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62628839 eV
energy without entropy = -445.55329654 energy(sigma->0) = -445.60195777
--------------------------------------------------------------------------------------------------------
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 -89.8599 2 -89.8751 3 -89.8561 4 -89.8538 5 -89.9935
6 -90.0045 7 -89.7311 8 -90.2092 9 -89.7406 10 -90.2019
11 -89.9774 12 -89.8326 13 -89.8682 14 -89.8583 15 -89.9472
16 -90.0800 17 -90.0927 18 -89.8464 19 -90.1942 20 -89.8988
21 -90.2091 22 -89.8601 23 -89.9008 24 -89.8610 25 -89.8458
26 -90.0220 27 -90.0330 28 -89.7260 29 -90.2149 30 -89.7517
31 -90.2049 32 -89.8415 33 -89.8753 34 -89.8420 35 -89.9112
36 -90.0611 37 -90.1945 38 -89.8774 39 -90.1949 40 -89.8964
41 -90.2053 42 -90.1933 43 -76.2839 44 -76.7624 45 -76.9903
46 -76.9871 47 -76.7157 48 -76.3336 49 -76.9883 50 -76.9952
51 -76.3801 52 -76.7590 53 -76.9809 54 -76.9864 55 -76.7745
56 -76.5173 57 -76.9885 58 -76.9833 59 -39.9885 60 -40.2981
61 -40.3252 62 -39.8639 63 -39.8600 64 -40.3217 65 -40.3033
66 -39.9803 67 -39.9300 68 -40.3092 69 -40.3217 70 -39.9518
71 -40.3248 72 -40.2943 73 -38.2368 74 -68.3230 75 -80.4616
76 -79.5599 77 -80.3525 78 -79.7168 79 -78.0111 80 -79.6055
E-fermi : -0.8827 XC(G=0): -5.5277 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8463 2.00000
2 -24.3351 2.00000
3 -24.1408 2.00000
4 -23.4687 2.00000
5 -23.1643 2.00000
6 -22.4960 2.00000
7 -21.7280 2.00000
8 -21.6840 2.00000
9 -21.5874 2.00000
10 -21.1991 2.00000
11 -21.1957 2.00000
12 -21.1944 2.00000
13 -21.1915 2.00000
14 -21.0082 2.00000
15 -20.9782 2.00000
16 -20.7584 2.00000
17 -20.6989 2.00000
18 -20.6419 2.00000
19 -20.5324 2.00000
20 -20.5061 2.00000
21 -20.4200 2.00000
22 -20.3364 2.00000
23 -15.1414 2.00000
24 -12.3749 2.00000
25 -11.6874 2.00000
26 -11.3750 2.00000
27 -11.3005 2.00000
28 -10.9611 2.00000
29 -10.9026 2.00000
30 -10.7466 2.00000
31 -10.6031 2.00000
32 -10.4302 2.00000
33 -10.4201 2.00000
34 -10.3153 2.00000
35 -10.2967 2.00000
36 -10.2133 2.00000
37 -10.1396 2.00000
38 -10.0774 2.00000
39 -10.0561 2.00000
40 -10.0340 2.00000
41 -9.6904 2.00000
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48 -9.1763 2.00000
49 -9.0834 2.00000
50 -8.8463 2.00000
51 -8.8377 2.00000
52 -8.6929 2.00000
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55 -8.3068 2.00000
56 -8.1001 2.00000
57 -7.8699 2.00000
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60 -7.7274 2.00000
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62 -7.6288 2.00000
63 -7.5176 2.00000
64 -7.3244 2.00000
65 -7.1285 2.00000
66 -7.0177 2.00000
67 -6.9845 2.00000
68 -6.9339 2.00000
69 -6.8674 2.00000
70 -6.8598 2.00000
71 -6.7605 2.00000
72 -6.7267 2.00000
73 -6.6360 2.00000
74 -6.5641 2.00000
75 -6.4475 2.00000
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78 -6.2575 2.00000
79 -6.2114 2.00000
80 -6.1457 2.00000
81 -5.8624 2.00000
82 -5.8202 2.00000
83 -5.7357 2.00000
84 -5.7143 2.00000
85 -5.6059 2.00000
86 -5.5911 2.00000
87 -5.5580 2.00000
88 -5.4725 2.00000
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90 -5.3110 2.00000
91 -5.2174 2.00000
92 -5.1564 2.00000
93 -5.0844 2.00000
94 -5.0303 2.00000
95 -5.0141 2.00000
96 -5.0089 2.00000
97 -4.9109 2.00000
98 -4.8489 2.00000
99 -4.8071 2.00000
100 -4.7666 2.00000
101 -4.7446 2.00000
102 -4.7189 2.00000
103 -4.7070 2.00000
104 -4.6620 2.00000
105 -4.6401 2.00000
106 -4.6068 2.00000
107 -4.5945 2.00000
108 -4.5018 2.00000
109 -4.4808 2.00000
110 -4.4440 2.00000
111 -4.4149 2.00000
112 -4.3372 2.00000
113 -4.3024 2.00000
114 -4.2609 2.00000
115 -4.2115 2.00000
116 -4.1551 2.00000
117 -4.1186 2.00000
118 -4.1120 2.00000
119 -4.0422 2.00000
120 -4.0268 2.00000
121 -3.9452 2.00000
122 -3.8842 2.00000
123 -3.7925 2.00000
124 -3.7660 2.00000
125 -3.6909 2.00000
126 -3.6660 2.00000
127 -3.6441 2.00000
128 -3.6106 2.00000
129 -3.5817 2.00000
130 -3.5282 2.00000
131 -3.4995 2.00000
132 -3.4822 2.00000
133 -3.4257 2.00000
134 -3.3627 2.00000
135 -3.2051 2.00000
136 -3.1844 2.00000
137 -3.1586 2.00000
138 -2.6380 2.00000
139 -2.6231 2.00000
140 -2.5636 2.00000
141 -2.4504 2.00000
142 -2.3642 2.00000
143 -2.3448 2.00000
144 -2.3233 2.00000
145 -2.3053 2.00000
146 -2.2609 2.00000
147 -2.2451 2.00000
148 -2.2367 2.00000
149 -2.2243 2.00000
150 -2.2092 2.00000
151 -2.1966 2.00000
152 -2.1226 2.00000
153 -2.0496 2.00000
154 -1.9771 2.00000
155 -1.9629 2.00000
156 -1.8967 2.00000
157 -1.8097 2.00000
158 -1.7413 2.00000
159 -1.6195 2.00000
160 -1.4559 2.00039
161 -1.0724 2.03783
162 -0.9408 1.46970
163 -0.8776 0.95668
164 -0.6093 -0.06582
165 0.2959 -0.00000
166 0.6210 -0.00000
167 0.6292 -0.00000
168 0.6877 -0.00000
169 0.6879 -0.00000
170 0.6932 -0.00000
171 0.8768 -0.00000
172 0.9046 -0.00000
173 0.9585 -0.00000
174 0.9682 -0.00000
175 1.0412 -0.00000
176 1.1711 -0.00000
177 1.2029 -0.00000
178 1.3528 -0.00000
179 1.5793 -0.00000
180 1.5988 -0.00000
181 1.6936 -0.00000
182 1.7086 -0.00000
183 2.0506 -0.00000
184 2.0627 -0.00000
185 2.1199 -0.00000
186 2.2026 -0.00000
187 2.2604 -0.00000
188 2.2848 -0.00000
189 2.3845 -0.00000
190 2.4149 -0.00000
191 2.4534 -0.00000
192 2.4665 -0.00000
193 2.5235 -0.00000
194 2.5531 -0.00000
195 2.6049 -0.00000
196 2.7803 -0.00000
197 2.7907 -0.00000
198 2.8426 -0.00000
199 2.9811 -0.00000
200 3.0782 -0.00000
201 3.1529 -0.00000
202 3.1715 -0.00000
203 3.1750 -0.00000
204 3.1976 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8452 2.00000
2 -24.3346 2.00000
3 -24.1406 2.00000
4 -23.4692 2.00000
5 -23.1626 2.00000
6 -22.4950 2.00000
7 -21.5724 2.00000
8 -21.5682 2.00000
9 -21.5380 2.00000
10 -21.5348 2.00000
11 -21.4273 2.00000
12 -21.3967 2.00000
13 -20.8796 2.00000
14 -20.8758 2.00000
15 -20.8413 2.00000
16 -20.8366 2.00000
17 -20.6406 2.00000
18 -20.6112 2.00000
19 -20.5809 2.00000
20 -20.5181 2.00000
21 -20.4915 2.00000
22 -20.3413 2.00000
23 -15.1403 2.00000
24 -11.8481 2.00000
25 -11.8385 2.00000
26 -11.2104 2.00000
27 -11.1988 2.00000
28 -10.9693 2.00000
29 -10.9594 2.00000
30 -10.8391 2.00000
31 -10.8311 2.00000
32 -10.7009 2.00000
33 -10.6574 2.00000
34 -10.5355 2.00000
35 -10.5151 2.00000
36 -10.3274 2.00000
37 -10.3103 2.00000
38 -10.2958 2.00000
39 -10.2759 2.00000
40 -9.7319 2.00000
41 -9.6953 2.00000
42 -9.6151 2.00000
43 -9.5755 2.00000
44 -9.5722 2.00000
45 -9.4199 2.00000
46 -9.4108 2.00000
47 -9.4057 2.00000
48 -9.3400 2.00000
49 -9.2856 2.00000
50 -8.6901 2.00000
51 -8.6651 2.00000
52 -8.5617 2.00000
53 -8.4755 2.00000
54 -8.4615 2.00000
55 -8.3809 2.00000
56 -8.2387 2.00000
57 -8.0434 2.00000
58 -7.7271 2.00000
59 -7.6180 2.00000
60 -7.5533 2.00000
61 -7.5425 2.00000
62 -7.4569 2.00000
63 -7.3737 2.00000
64 -7.2946 2.00000
65 -7.0778 2.00000
66 -6.8899 2.00000
67 -6.8205 2.00000
68 -6.7979 2.00000
69 -6.6823 2.00000
70 -6.6457 2.00000
71 -6.5048 2.00000
72 -6.4418 2.00000
73 -6.3691 2.00000
74 -6.2903 2.00000
75 -6.2270 2.00000
76 -6.0500 2.00000
77 -6.0094 2.00000
78 -5.9536 2.00000
79 -5.9234 2.00000
80 -5.8009 2.00000
81 -5.7854 2.00000
82 -5.6898 2.00000
83 -5.5861 2.00000
84 -5.4908 2.00000
85 -5.4760 2.00000
86 -5.4454 2.00000
87 -5.3983 2.00000
88 -5.3881 2.00000
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90 -5.3441 2.00000
91 -5.2702 2.00000
92 -5.2516 2.00000
93 -5.2263 2.00000
94 -5.1834 2.00000
95 -5.1043 2.00000
96 -5.0261 2.00000
97 -5.0188 2.00000
98 -4.9868 2.00000
99 -4.9593 2.00000
100 -4.9096 2.00000
101 -4.8969 2.00000
102 -4.8370 2.00000
103 -4.7602 2.00000
104 -4.7060 2.00000
105 -4.6752 2.00000
106 -4.6217 2.00000
107 -4.5699 2.00000
108 -4.5310 2.00000
109 -4.5159 2.00000
110 -4.4903 2.00000
111 -4.4515 2.00000
112 -4.3670 2.00000
113 -4.3561 2.00000
114 -4.3156 2.00000
115 -4.2566 2.00000
116 -4.2193 2.00000
117 -4.2011 2.00000
118 -4.1752 2.00000
119 -4.1300 2.00000
120 -4.0274 2.00000
121 -3.9947 2.00000
122 -3.9414 2.00000
123 -3.9115 2.00000
124 -3.9031 2.00000
125 -3.8226 2.00000
126 -3.8039 2.00000
127 -3.7722 2.00000
128 -3.7487 2.00000
129 -3.6500 2.00000
130 -3.6231 2.00000
131 -3.6129 2.00000
132 -3.3814 2.00000
133 -3.3538 2.00000
134 -3.3334 2.00000
135 -3.2997 2.00000
136 -3.2542 2.00000
137 -3.2401 2.00000
138 -3.1895 2.00000
139 -3.0977 2.00000
140 -3.0657 2.00000
141 -3.0628 2.00000
142 -3.0114 2.00000
143 -2.9059 2.00000
144 -2.9012 2.00000
145 -2.6058 2.00000
146 -2.5448 2.00000
147 -2.3515 2.00000
148 -2.3450 2.00000
149 -2.2447 2.00000
150 -2.2318 2.00000
151 -2.2187 2.00000
152 -2.2027 2.00000
153 -2.1715 2.00000
154 -2.1568 2.00000
155 -2.0603 2.00000
156 -2.0458 2.00000
157 -1.9714 2.00000
158 -1.8864 2.00000
159 -1.8812 2.00000
160 -1.8273 2.00000
161 -1.7802 2.00000
162 -1.6846 2.00000
163 -1.6702 2.00000
164 -0.8809 0.98444
165 0.3702 -0.00000
166 0.3844 -0.00000
167 0.8325 -0.00000
168 0.8403 -0.00000
169 1.4925 -0.00000
170 1.5536 -0.00000
171 1.6118 -0.00000
172 1.6201 -0.00000
173 1.6324 -0.00000
174 1.6518 -0.00000
175 1.7725 -0.00000
176 1.7799 -0.00000
177 1.9614 -0.00000
178 1.9801 -0.00000
179 2.1849 -0.00000
180 2.2142 -0.00000
181 2.2309 -0.00000
182 2.2458 -0.00000
183 2.3483 -0.00000
184 2.3573 -0.00000
185 2.3672 -0.00000
186 2.3898 -0.00000
187 2.3988 -0.00000
188 2.4068 -0.00000
189 2.5751 -0.00000
190 2.5909 -0.00000
191 2.6225 -0.00000
192 2.6544 -0.00000
193 2.7950 -0.00000
194 2.8320 -0.00000
195 3.2968 -0.00000
196 3.3109 -0.00000
197 3.4019 -0.00000
198 3.4228 -0.00000
199 3.4725 -0.00000
200 3.4851 -0.00000
201 3.5222 -0.00000
202 3.5300 -0.00000
203 3.6090 -0.00000
204 3.6669 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8458 2.00000
2 -24.3347 2.00000
3 -24.1402 2.00000
4 -23.4684 2.00000
5 -23.1638 2.00000
6 -22.4955 2.00000
7 -21.7124 2.00000
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9 -21.5872 2.00000
10 -21.1987 2.00000
11 -21.1956 2.00000
12 -21.1943 2.00000
13 -21.1919 2.00000
14 -21.0081 2.00000
15 -20.9782 2.00000
16 -20.7343 2.00000
17 -20.7212 2.00000
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106 -4.5794 2.00000
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120 -3.9377 2.00000
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128 -3.4555 2.00000
129 -3.4528 2.00000
130 -3.4340 2.00000
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135 -3.1512 2.00000
136 -3.1349 2.00000
137 -2.9875 2.00000
138 -2.9529 2.00000
139 -2.8388 2.00000
140 -2.7665 2.00000
141 -2.7100 2.00000
142 -2.6898 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30073.23874-35781.48528 29609.75038 91.28540 66.51422 56.78667
Hartree 34477.80604-29426.48567 33541.86140 28.85186 61.61501 46.04113
E(xc) -1328.47525 -1330.04475 -1327.80052 0.30295 -0.12366 -0.13998
Local -68810.73750 60943.75790-67373.08766 -118.15485 -132.22722 -108.53064
n-local 890.25257 906.39102 907.69508 -0.71396 0.89292 3.49660
augment -22.43867 -20.43381 -24.00500 -0.33605 -0.07418 0.80053
Kinetic 4568.67953 4547.48439 4504.77285 -2.89973 3.57263 0.77727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1178941 -16.2595421 -16.2568207 -1.6643676 0.1697146 -0.7684159
in kB -5.4221070 -12.3858232 -12.3837501 -1.2678440 0.1292814 -0.5853463
external PRESSURE = -10.0638934 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.262E+02 0.625E+03 -.506E+02 -.499E+02 -.645E+03 0.566E+02 0.237E+02 0.206E+02 -.594E+01 -.197E-04 -.148E-02 0.736E-04
0.412E+02 -.870E+02 0.316E+02 -.464E+02 0.881E+02 -.361E+02 0.518E+01 -.106E+01 0.449E+01 0.145E-04 0.622E-03 0.730E-04
-.413E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.806E+00 -.468E+01 -.730E-05 -.214E-03 -.256E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.864E+00 0.471E+01 0.990E-05 -.394E-03 -.221E-04
0.404E+02 -.848E+02 -.280E+02 -.454E+02 0.859E+02 0.324E+02 0.502E+01 -.105E+01 -.437E+01 0.198E-04 0.696E-03 0.670E-04
0.188E+02 -.105E+03 0.244E+02 -.200E+02 0.110E+03 -.310E+02 0.128E+01 -.477E+01 0.627E+01 0.466E-03 0.114E-02 -.354E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.876E+00 -.470E+01 0.550E-05 -.388E-03 0.419E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.348E+02 -.529E+01 0.901E+00 0.464E+01 -.263E-05 -.213E-03 0.208E-05
-.292E+02 -.120E+03 0.244E+02 0.340E+02 0.127E+03 -.249E+02 -.490E+01 -.615E+01 0.379E+00 -.282E-04 0.986E-03 0.248E-03
0.371E+02 -.828E+02 0.311E+02 -.423E+02 0.837E+02 -.355E+02 0.515E+01 -.908E+00 0.445E+01 -.263E-04 0.711E-03 0.943E-04
-.414E+02 0.110E+03 -.312E+02 0.467E+02 -.111E+03 0.359E+02 -.529E+01 0.831E+00 -.470E+01 -.167E-06 -.221E-03 -.213E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.877E+00 0.470E+01 -.603E-05 -.395E-03 -.113E-04
0.342E+02 -.847E+02 -.334E+02 -.393E+02 0.857E+02 0.380E+02 0.500E+01 -.992E+00 -.454E+01 -.136E-03 0.656E-03 0.884E-04
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.854E+00 -.471E+01 -.613E-05 -.392E-03 0.331E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.351E+02 -.528E+01 0.849E+00 0.466E+01 -.647E-05 -.214E-03 -.242E-05
-.609E+00 -.504E+02 0.521E+01 0.975E+00 0.407E+02 -.618E+01 -.381E+00 0.822E+01 0.945E+00 0.848E-04 -.204E-02 -.886E-04
0.454E+02 -.573E+03 -.854E+02 -.516E+02 0.586E+03 0.864E+02 0.608E+01 -.132E+02 -.799E+00 0.115E-02 0.756E-03 -.523E-04
-.210E+03 -.810E+03 -.650E+02 0.255E+03 0.825E+03 0.570E+02 -.448E+02 -.149E+02 0.794E+01 -.634E-02 0.346E-02 -.406E-02
0.116E+03 -.830E+03 0.350E+03 -.132E+03 0.844E+03 -.389E+03 0.155E+02 -.141E+02 0.394E+02 0.392E-02 0.302E-02 0.641E-02
0.445E+02 -.801E+03 -.330E+03 -.565E+02 0.817E+03 0.373E+03 0.121E+02 -.156E+02 -.434E+02 -.293E-02 0.339E-02 -.950E-02
0.192E+03 -.750E+03 -.252E+02 -.217E+03 0.760E+03 0.339E+02 0.251E+02 -.968E+01 -.875E+01 0.686E-02 0.556E-02 0.312E-02
0.187E+02 -.845E+03 -.346E+02 -.212E+02 0.896E+03 0.405E+02 0.253E+01 -.495E+02 -.581E+01 0.236E-03 -.859E-02 -.634E-03
-.244E+03 -.758E+03 0.250E+03 0.275E+03 0.767E+03 -.261E+03 -.308E+02 -.982E+01 0.108E+02 -.421E-02 0.502E-02 0.129E-01
-----------------------------------------------------------------------------------------------
-.766E+02 0.662E+02 0.394E+02 -.568E-13 -.568E-12 0.114E-12 0.767E+02 -.662E+02 -.393E+02 -.109E-02 0.820E-01 0.746E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50848 7.79563 0.67807 0.002879 -0.002199 0.014106
6.51276 9.75735 4.81608 0.006794 -0.006802 -0.004639
0.76050 7.78849 2.08711 0.001632 -0.001218 -0.007861
0.76061 9.71392 3.44159 0.002931 -0.003112 0.013484
6.58255 13.73697 4.75314 -0.006362 0.003619 -0.008089
0.79282 13.61893 3.31240 0.078180 0.087023 0.087447
6.49444 11.62394 0.71948 0.055483 -0.017803 0.001770
6.48033 5.82163 4.79247 0.001128 -0.003204 -0.009043
0.76129 11.61643 2.08512 0.027558 -0.008587 0.020251
0.73116 5.80251 3.39954 0.000087 -0.004078 0.006654
2.68182 16.73649 5.61541 -0.437521 0.698528 -0.126236
6.51243 7.80310 6.12257 -0.000209 -0.000433 0.011948
6.50945 9.73824 10.17728 0.003564 -0.020958 -0.012898
0.76271 7.83295 7.52695 0.001971 0.001296 -0.016927
0.76862 9.82009 8.81131 0.005813 0.020241 0.004052
6.52560 13.60661 10.30154 0.017417 0.026573 0.014518
0.78434 13.73886 8.90760 0.003495 0.026354 0.005912
6.52091 11.76043 6.07124 0.002826 -0.030071 0.041829
6.48041 5.80303 10.21510 0.000441 -0.005533 -0.005940
0.77148 11.80332 7.48603 0.000364 0.066221 0.020388
0.73416 5.83197 8.83111 -0.000454 -0.007262 0.011742
2.67698 7.79589 0.67946 0.001516 0.003645 0.011837
2.68127 9.74816 4.80576 -0.007901 0.078987 0.008010
4.59327 7.80098 2.08684 0.000598 -0.009867 -0.011124
4.60154 9.72436 3.44699 -0.006385 -0.009941 0.011191
2.70361 13.72580 4.72216 0.054016 -0.100609 -0.139446
4.65002 13.69692 3.37043 -0.006493 -0.012911 0.006329
2.70797 11.62251 0.74124 -0.023147 -0.028369 0.006640
2.64630 5.81376 4.79067 0.002492 0.003610 -0.015300
4.61395 11.66608 2.14950 -0.007661 -0.038071 -0.040022
4.56394 5.81383 3.40176 0.002242 -0.003678 0.002831
2.67374 7.79592 6.11997 0.004403 0.029670 0.012545
2.68898 9.74247 10.18461 -0.003654 -0.004635 -0.014772
4.59220 7.81469 7.51632 0.003164 -0.000898 -0.010464
4.59870 9.79213 8.80151 -0.004928 -0.006963 0.024254
2.70205 13.60025 10.32421 -0.024500 0.012899 0.006106
4.60118 13.69083 8.89825 -0.005795 0.270909 -0.139699
2.69140 11.74952 6.07984 -0.007964 0.154964 -0.006828
2.64988 5.80321 10.21665 0.002797 -0.005745 -0.005774
4.60820 11.77142 7.49150 -0.019966 -0.017848 -0.020234
4.56454 5.82176 8.82860 0.000331 -0.003738 0.007710
4.56157 16.75633 8.07073 -0.146554 -0.140864 0.150370
2.69371 15.08582 5.60717 0.099567 -0.764632 0.083140
0.86443 14.92927 2.26679 0.012131 -0.028879 0.009340
2.56424 4.50939 5.85741 -0.003679 0.010302 -0.003162
0.64608 4.49190 2.34017 -0.002095 0.002283 0.005262
2.78596 14.92491 0.50458 0.034907 -0.034014 -0.017285
0.87286 15.28479 8.44512 0.098720 -0.180697 0.286157
2.56374 4.49811 0.44518 -0.003287 0.004283 -0.006107
0.64921 4.55036 7.73758 -0.005668 0.002364 0.005389
6.64915 14.98800 5.81588 0.097894 -0.011927 -0.002863
4.71529 14.97392 2.28747 0.052959 -0.014162 0.019020
6.39400 4.51975 5.86192 -0.004335 -0.001692 -0.005588
4.48116 4.50513 2.33989 -0.003745 0.001555 0.003531
6.60187 14.94094 0.47402 0.041636 -0.035241 -0.040003
4.57093 15.10085 8.05869 0.025566 -0.129801 0.159960
6.39569 4.49803 0.44357 -0.002269 0.004212 -0.006766
4.47904 4.53418 7.74200 -0.003874 0.000629 0.005918
0.09902 15.04591 1.62180 -0.039762 0.008282 -0.033232
7.15369 4.43791 6.51450 0.007477 -0.003477 0.004931
1.40469 4.40267 1.68874 0.005846 -0.003552 -0.005110
2.01788 15.04234 1.15412 -0.008000 0.018470 0.013029
0.70833 15.84378 7.65761 0.084646 0.166296 -0.372990
7.15413 4.40699 1.09522 0.004974 -0.003914 0.002769
1.41176 4.45464 7.09007 0.007226 -0.003616 -0.006178
7.27944 15.74391 5.74251 -0.048574 0.056113 -0.061537
3.94565 15.06963 1.64050 -0.045850 0.020982 0.004746
3.32289 4.42444 6.51038 0.010008 -0.001004 0.005098
5.23927 4.41394 1.68798 0.005450 -0.001720 -0.003525
5.84936 15.04958 1.13888 -0.077082 0.041812 0.051432
3.32245 4.41013 1.09672 0.005303 -0.003239 0.004748
5.24016 4.44594 7.09164 0.007819 -0.006017 -0.005695
3.38078 19.04001 7.05310 -0.015038 -1.516465 -0.027955
3.39875 17.41260 7.03465 -0.133124 0.048353 0.203753
6.06786 17.20821 7.80761 -0.117013 0.053822 -0.066292
2.10195 17.21225 4.17630 -0.001912 0.119281 0.107630
4.18228 17.22407 9.54752 0.093581 -0.062322 0.204556
1.05510 16.84095 6.28345 0.320496 -0.185687 -0.087119
3.33717 19.97178 7.15815 -0.051925 1.920125 0.139148
4.29199 17.11179 5.10770 -0.023595 -0.476245 -0.474778
-----------------------------------------------------------------------------------
total drift: 0.044825 0.024575 0.075692
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6262883920 eV
energy without entropy= -445.5532965369 energy(sigma->0) = -445.60195777
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.921 0.170 1.795
6 0.712 0.921 0.153 1.785
7 0.726 0.941 0.060 1.727
8 0.707 0.915 0.148 1.769
9 0.726 0.938 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.596 0.902 0.469 1.967
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.716 0.913 0.153 1.782
17 0.706 0.909 0.183 1.798
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.703 0.918 0.180 1.802
27 0.713 0.912 0.152 1.778
28 0.727 0.940 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.058 1.720
31 0.706 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.914 0.154 1.783
37 0.706 0.906 0.169 1.781
38 0.726 0.914 0.055 1.695
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.629 0.955 0.486 2.069
43 1.238 2.978 0.005 4.221
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.238 2.966 0.008 4.212
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.944 0.009 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.964 0.005 4.206
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.140 0.006 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
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 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.008 0.001 0.153
74 1.020 2.058 0.007 3.085
75 1.475 3.749 0.006 5.229
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.738 0.003 5.211
79 1.470 3.764 0.008 5.242
80 1.482 3.700 0.004 5.186
--------------------------------------------------
tot 61.82 110.39 5.04 177.25
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 820.126
User time (sec): 818.279
System time (sec): 1.848
Elapsed time (sec): 820.189
Maximum memory used (kb): 1579672.
Average memory used (kb): N/A
Minor page faults: 181390
Major page faults: 0
Voluntary context switches: 8832