iterations/neb0_image08_iter67_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 23:11:05
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 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.319- 9 2.33 23 2.35 2 2.35 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.39
6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.852 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.662 0.516- 76 1.62 43 1.70 80 1.71 74 1.74 78 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.851 0.538 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.103 0.543 0.824- 48 1.61 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.692- 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 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.350 0.386 0.445- 4 2.35 32 2.35 25 2.35 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.358 0.543 0.435- 43 1.61 27 2.38 6 2.38 38 2.39
27 0.611 0.539 0.308- 52 1.67 30 2.37 26 2.38 5 2.39
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.39 16 2.39
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.363 0.595 0.518- 26 1.61 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.179 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.048- 62 1.01 36 1.67
48 0.128 0.603 0.777- 63 1.00 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.870 0.591 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.594 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.624 0.703- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.941 0.623 0.520- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.106- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.430 0.754 0.662- 79 0.98
74 0.435 0.688 0.654- 42 1.69 11 1.74
75 0.782 0.681 0.716- 42 1.60
76 0.275 0.682 0.385- 11 1.62
77 0.552 0.678 0.889- 42 1.60
78 0.140 0.662 0.573- 11 1.75
79 0.436 0.793 0.659- 73 0.98
80 0.562 0.674 0.464- 11 1.71
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)
0.849470060 0.307656730 0.062958970
0.849763310 0.385209210 0.444656970
0.099545020 0.307448310 0.193029590
0.099907670 0.383504790 0.318588190
0.860297980 0.541735140 0.439010210
0.106085080 0.538423350 0.306238060
0.851626080 0.458636470 0.065559570
0.845566870 0.229694530 0.442255130
0.100843970 0.458813080 0.194484890
0.095484060 0.228955930 0.313848860
0.354170930 0.662363830 0.516377950
0.849691680 0.307958590 0.565012120
0.850480040 0.384152730 0.938420830
0.099936570 0.309234320 0.694045230
0.100401050 0.387809880 0.811842070
0.850560060 0.537536590 0.951031470
0.102557380 0.543166630 0.823536290
0.850838490 0.464100460 0.561786540
0.845667370 0.228971300 0.942664930
0.100457400 0.466829680 0.692110960
0.095897630 0.230198260 0.814746070
0.349197280 0.307510800 0.062833740
0.349555510 0.386201670 0.444886290
0.599073840 0.307814740 0.193052480
0.599610850 0.383910080 0.318717650
0.357903950 0.542519900 0.435175080
0.610508730 0.539301180 0.307501940
0.352049790 0.458192240 0.067970630
0.345434050 0.229938030 0.442098330
0.603541720 0.459340600 0.194769530
0.595493360 0.229249160 0.313893790
0.349175630 0.308521900 0.564136950
0.349829310 0.384127190 0.939260850
0.598955340 0.308438850 0.693535920
0.599739300 0.386540730 0.812393160
0.351691440 0.536531790 0.953785710
0.598728050 0.540869560 0.821830920
0.350240490 0.465268480 0.561677830
0.345756780 0.228901590 0.942771370
0.600083610 0.464881490 0.691821750
0.595533790 0.229662250 0.814572630
0.587669810 0.661891940 0.748107210
0.363101900 0.595348110 0.518034480
0.111673800 0.589682400 0.208999430
0.334634440 0.178543180 0.540777140
0.084386480 0.177262740 0.215995670
0.364281000 0.588756030 0.047696860
0.128066970 0.603038850 0.776599920
0.334449080 0.177394190 0.041087880
0.084638840 0.179499150 0.714128890
0.870369940 0.591217960 0.535699140
0.616459110 0.590797340 0.210767340
0.834404780 0.178290640 0.540934130
0.584644660 0.177611590 0.215838850
0.860780140 0.589829640 0.045065480
0.593707440 0.596433320 0.746483980
0.834581420 0.177396380 0.040854810
0.584650980 0.178768600 0.714493820
0.011028770 0.593625410 0.149309810
0.933566430 0.175058040 0.601177850
0.183326780 0.173680990 0.155797610
0.263202570 0.594279530 0.106320210
0.090746600 0.623540920 0.702843860
0.933545450 0.173788620 0.101019960
0.184133430 0.175730490 0.654306500
0.940747260 0.623417000 0.520449810
0.514019300 0.595029700 0.152685420
0.433873960 0.174823740 0.600743490
0.683634560 0.174035360 0.155669540
0.760972130 0.594749190 0.105525360
0.433486060 0.173891770 0.101234130
0.683964870 0.175261070 0.654418510
0.430369960 0.754333030 0.661749610
0.434698860 0.688200490 0.653953400
0.781559490 0.680532340 0.716051770
0.275025740 0.681644170 0.384853720
0.552446180 0.677966400 0.888658390
0.140092830 0.661949350 0.573339590
0.435994560 0.792921410 0.659331960
0.561754630 0.674091210 0.464354330
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)
0.84947006 0.30765673 0.06295897
0.84976331 0.38520921 0.44465697
0.09954502 0.30744831 0.19302959
0.09990767 0.38350479 0.31858819
0.86029798 0.54173514 0.43901021
0.10608508 0.53842335 0.30623806
0.85162608 0.45863647 0.06555957
0.84556687 0.22969453 0.44225513
0.10084397 0.45881308 0.19448489
0.09548406 0.22895593 0.31384886
0.35417093 0.66236383 0.51637795
0.84969168 0.30795859 0.56501212
0.85048004 0.38415273 0.93842083
0.09993657 0.30923432 0.69404523
0.10040105 0.38780988 0.81184207
0.85056006 0.53753659 0.95103147
0.10255738 0.54316663 0.82353629
0.85083849 0.46410046 0.56178654
0.84566737 0.22897130 0.94266493
0.10045740 0.46682968 0.69211096
0.09589763 0.23019826 0.81474607
0.34919728 0.30751080 0.06283374
0.34955551 0.38620167 0.44488629
0.59907384 0.30781474 0.19305248
0.59961085 0.38391008 0.31871765
0.35790395 0.54251990 0.43517508
0.61050873 0.53930118 0.30750194
0.35204979 0.45819224 0.06797063
0.34543405 0.22993803 0.44209833
0.60354172 0.45934060 0.19476953
0.59549336 0.22924916 0.31389379
0.34917563 0.30852190 0.56413695
0.34982931 0.38412719 0.93926085
0.59895534 0.30843885 0.69353592
0.59973930 0.38654073 0.81239316
0.35169144 0.53653179 0.95378571
0.59872805 0.54086956 0.82183092
0.35024049 0.46526848 0.56167783
0.34575678 0.22890159 0.94277137
0.60008361 0.46488149 0.69182175
0.59553379 0.22966225 0.81457263
0.58766981 0.66189194 0.74810721
0.36310190 0.59534811 0.51803448
0.11167380 0.58968240 0.20899943
0.33463444 0.17854318 0.54077714
0.08438648 0.17726274 0.21599567
0.36428100 0.58875603 0.04769686
0.12806697 0.60303885 0.77659992
0.33444908 0.17739419 0.04108788
0.08463884 0.17949915 0.71412889
0.87036994 0.59121796 0.53569914
0.61645911 0.59079734 0.21076734
0.83440478 0.17829064 0.54093413
0.58464466 0.17761159 0.21583885
0.86078014 0.58982964 0.04506548
0.59370744 0.59643332 0.74648398
0.83458142 0.17739638 0.04085481
0.58465098 0.17876860 0.71449382
0.01102877 0.59362541 0.14930981
0.93356643 0.17505804 0.60117785
0.18332678 0.17368099 0.15579761
0.26320257 0.59427953 0.10632021
0.09074660 0.62354092 0.70284386
0.93354545 0.17378862 0.10101996
0.18413343 0.17573049 0.65430650
0.94074726 0.62341700 0.52044981
0.51401930 0.59502970 0.15268542
0.43387396 0.17482374 0.60074349
0.68363456 0.17403536 0.15566954
0.76097213 0.59474919 0.10552536
0.43348606 0.17389177 0.10123413
0.68396487 0.17526107 0.65441851
0.43036996 0.75433303 0.66174961
0.43469886 0.68820049 0.65395340
0.78155949 0.68053234 0.71605177
0.27502574 0.68164417 0.38485372
0.55244618 0.67796640 0.88865839
0.14009283 0.66194935 0.57333959
0.43599456 0.79292141 0.65933196
0.56175463 0.67409121 0.46435433
position of ions in cartesian coordinates (Angst):
6.50957402 7.79177588 0.68230273
6.51182122 9.75588549 4.81886319
0.76282344 7.78649739 2.09191185
0.76560247 9.71271901 3.45262305
6.59254945 13.72009250 4.75766779
0.81294058 13.63621745 3.31878148
6.52609581 11.61551897 0.71048611
6.47966348 5.81728961 4.79283383
0.77277743 11.61999183 2.10768332
0.73170390 5.79858367 3.40126170
2.71404725 16.77515883 5.59612210
6.51127231 7.79942084 6.12318325
6.51731359 9.72912887 10.16991052
0.76582393 7.83173024 7.52154861
0.76938329 9.82175058 8.79814359
6.51792680 13.61375919 10.30657531
0.78590746 13.75634670 8.92487689
6.52006043 11.75390107 6.08822680
6.48043362 5.79897294 10.21590494
0.76981510 11.82302184 7.50058642
0.73487313 5.83004717 8.82961499
2.67593368 7.78808002 0.68094558
2.67867883 9.78102073 4.82134840
4.59076274 7.79577767 2.09215992
4.59487790 9.72298347 3.45402604
2.74265376 13.73996749 4.71610549
4.67838945 13.65844954 3.33247847
2.69779275 11.60426831 0.73661539
2.64709567 5.82345654 4.79113455
4.62500055 11.63335190 2.11076804
4.56332517 5.80601008 3.40174861
2.67576777 7.81368734 6.11369880
2.68077699 9.72848204 10.17901404
4.58985467 7.81158400 7.51602908
4.59586223 9.78960784 8.80411590
2.69504667 13.58831142 10.33642372
4.58811292 13.69817065 8.90639536
2.68392790 11.78348258 6.08704868
2.64956878 5.79720745 10.21705846
4.59850071 11.77368159 7.49745218
4.56363499 5.81647208 8.82773538
4.50337252 16.76320765 8.10743234
2.78248617 15.07790530 5.61407435
0.85576750 14.93441440 2.26498116
2.56433718 4.52182029 5.86054247
0.64666203 4.48939161 2.34080123
2.79152173 14.91095297 0.51690327
0.98139000 15.27268252 8.41621525
2.56291674 4.49272073 0.44528004
0.64859589 4.54603137 7.73920045
6.66973189 14.97330430 5.80551086
4.72398781 14.96265159 2.28414046
6.39412727 4.51542441 5.86224381
4.48019049 4.49822665 2.33910174
6.59624429 14.93814343 0.48838632
4.54963948 15.10538955 8.08984098
6.39548088 4.49277620 0.44275420
4.48023892 4.52752932 7.74315530
0.08451457 15.03427586 1.61810923
7.15401291 4.43355493 6.51512067
1.40485145 4.39867949 1.68841921
2.01694761 15.05084223 1.15221976
0.69540027 15.79192205 7.61690165
7.15385214 4.40140535 1.09477957
1.41103289 4.45058554 7.09088966
7.20904033 15.78878363 5.64024991
3.93898130 15.06984119 1.65469159
3.32481954 4.42762100 6.51041339
5.23876000 4.40765433 1.68703128
5.83140553 15.06273694 1.14360576
3.32184703 4.40401775 1.09710059
5.24129120 4.43869691 7.09210354
3.29796804 19.10438918 7.17155258
3.33114083 17.42950325 7.08706302
5.98916853 17.23529815 7.76003920
2.10754975 17.26345658 4.17075983
4.23345032 17.17031264 9.63062202
1.07354537 16.76466163 6.21343021
3.34106991 20.08168621 7.14535188
4.30478191 17.07216880 5.03232861
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2355
Maximum index for augmentation-charges 4212 (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) : 0.2102231E+04 (-0.1160265E+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 = 23803.57945447
-Hartree energ DENC = -37979.27412616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06873014
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01693715
eigenvalues EBANDS = -532.24763861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.23070987 eV
energy without entropy = 2102.21377272 energy(sigma->0) = 2102.22506415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2244247E+04 (-0.2154060E+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 = 23803.57945447
-Hartree energ DENC = -37979.27412616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06873014
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02043257
eigenvalues EBANDS = -2776.49816972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.01632582 eV
energy without entropy = -142.03675839 energy(sigma->0) = -142.02313668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3242017E+03 (-0.3208997E+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 = 23803.57945447
-Hartree energ DENC = -37979.27412616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06873014
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02227806
eigenvalues EBANDS = -3100.65720243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.21806915 eV
energy without entropy = -466.19579110 energy(sigma->0) = -466.21064314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1281430E+02 (-0.1276202E+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 = 23803.57945447
-Hartree energ DENC = -37979.27412616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06873014
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02514619
eigenvalues EBANDS = -3113.46863087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.03236573 eV
energy without entropy = -479.00721954 energy(sigma->0) = -479.02398367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4638682E+00 (-0.4636528E+00)
number of electron 326.0000265 magnetization
augmentation part 12.2120493 magnetization
Broyden mixing:
rms(total) = 0.42744E+01 rms(broyden)= 0.42710E+01
rms(prec ) = 0.44599E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -37979.27412616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06873014
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02524248
eigenvalues EBANDS = -3113.93240276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.49623391 eV
energy without entropy = -479.47099143 energy(sigma->0) = -479.48781975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3203914E+02 (-0.1439169E+02)
number of electron 326.0000233 magnetization
augmentation part 9.4301301 magnetization
Broyden mixing:
rms(total) = 0.27066E+01 rms(broyden)= 0.27047E+01
rms(prec ) = 0.27663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38385.85689964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36728062
PAW double counting = 19899.74890163 -19230.79093460
entropy T*S EENTRO = 0.00983650
eigenvalues EBANDS = -2695.39660995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.45709677 eV
energy without entropy = -447.46693327 energy(sigma->0) = -447.46037561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1131786E+01 (-0.6476641E+01)
number of electron 326.0000240 magnetization
augmentation part 9.1185696 magnetization
Broyden mixing:
rms(total) = 0.13683E+01 rms(broyden)= 0.13666E+01
rms(prec ) = 0.14375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
1.2021 0.7885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38439.23336211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35414247
PAW double counting = 26851.20111419 -26182.25371994
entropy T*S EENTRO = -0.01651559
eigenvalues EBANDS = -2647.10187016
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.58888247 eV
energy without entropy = -448.57236688 energy(sigma->0) = -448.58337727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1922866E+01 (-0.8550456E+00)
number of electron 326.0000232 magnetization
augmentation part 9.0177204 magnetization
Broyden mixing:
rms(total) = 0.10030E+01 rms(broyden)= 0.10005E+01
rms(prec ) = 0.10830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0195
1.2820 1.2820 0.4943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38447.34432881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.96870765
PAW double counting = 30807.76674241 -30138.44376039
entropy T*S EENTRO = 0.01757444
eigenvalues EBANDS = -2640.09228046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.66601647 eV
energy without entropy = -446.68359091 energy(sigma->0) = -446.67187462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2556334E-01 (-0.1845116E+01)
number of electron 326.0000245 magnetization
augmentation part 9.4186329 magnetization
Broyden mixing:
rms(total) = 0.55495E+00 rms(broyden)= 0.55073E+00
rms(prec ) = 0.64153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
2.2129 0.9622 0.9622 0.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38464.23904811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.28330920
PAW double counting = 32865.88150656 -32196.37890796
entropy T*S EENTRO = -0.01403902
eigenvalues EBANDS = -2624.68572915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.69157981 eV
energy without entropy = -446.67754079 energy(sigma->0) = -446.68690014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.8059865E+00 (-0.8794545E-01)
number of electron 326.0000233 magnetization
augmentation part 9.1593800 magnetization
Broyden mixing:
rms(total) = 0.42189E+00 rms(broyden)= 0.41860E+00
rms(prec ) = 0.46960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
2.2720 1.0489 1.0489 0.7690 0.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38494.57928272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31713523
PAW double counting = 34942.71746870 -34273.44139537
entropy T*S EENTRO = -0.02482826
eigenvalues EBANDS = -2596.33601959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88559333 eV
energy without entropy = -445.86076507 energy(sigma->0) = -445.87731724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2807047E-01 (-0.2554249E+00)
number of electron 326.0000244 magnetization
augmentation part 9.3328113 magnetization
Broyden mixing:
rms(total) = 0.42260E+00 rms(broyden)= 0.41919E+00
rms(prec ) = 0.49061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
2.2912 1.3828 0.9570 0.9570 0.5002 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38499.62957938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69070166
PAW double counting = 35010.28010289 -34340.93241286
entropy T*S EENTRO = -0.00994347
eigenvalues EBANDS = -2591.77386132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91366380 eV
energy without entropy = -445.90372033 energy(sigma->0) = -445.91034931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.9982805E-01 (-0.1587595E+00)
number of electron 326.0000234 magnetization
augmentation part 9.1493209 magnetization
Broyden mixing:
rms(total) = 0.24624E+00 rms(broyden)= 0.24278E+00
rms(prec ) = 0.27356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
2.0947 2.0947 0.9101 0.9101 0.9439 0.4974 0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38498.20848849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87232603
PAW double counting = 35000.67669847 -34331.31160055
entropy T*S EENTRO = -0.05396693
eigenvalues EBANDS = -2593.25013296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81383575 eV
energy without entropy = -445.75986882 energy(sigma->0) = -445.79584677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3102128E-01 (-0.9510687E-01)
number of electron 326.0000242 magnetization
augmentation part 9.3023548 magnetization
Broyden mixing:
rms(total) = 0.30056E+00 rms(broyden)= 0.29878E+00
rms(prec ) = 0.34792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
2.4278 2.4278 0.9247 0.9247 0.8358 0.8358 0.4486 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38497.31326464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75029818
PAW double counting = 34776.63581959 -34107.15878222
entropy T*S EENTRO = -0.05180672
eigenvalues EBANDS = -2594.16844989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84485703 eV
energy without entropy = -445.79305031 energy(sigma->0) = -445.82758812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5489506E-01 (-0.3905638E-01)
number of electron 326.0000237 magnetization
augmentation part 9.2078271 magnetization
Broyden mixing:
rms(total) = 0.59642E-01 rms(broyden)= 0.55296E-01
rms(prec ) = 0.63065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
2.5625 2.5625 1.2029 0.8694 0.8694 0.8655 0.8655 0.4379 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38496.34975264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83845871
PAW double counting = 34681.93237242 -34012.43670620
entropy T*S EENTRO = -0.07740385
eigenvalues EBANDS = -2595.15825909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78996196 eV
energy without entropy = -445.71255812 energy(sigma->0) = -445.76416068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9155880E-02 (-0.1388283E-02)
number of electron 326.0000236 magnetization
augmentation part 9.2120690 magnetization
Broyden mixing:
rms(total) = 0.63993E-01 rms(broyden)= 0.63800E-01
rms(prec ) = 0.72908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
2.6757 2.5433 1.2586 0.9660 0.9660 0.8330 0.7733 0.7733 0.4446 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.97175797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86589718
PAW double counting = 34646.30390435 -33976.78294610
entropy T*S EENTRO = -0.07660109
eigenvalues EBANDS = -2595.59894288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79911784 eV
energy without entropy = -445.72251676 energy(sigma->0) = -445.77358415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.9804647E-03 (-0.4839935E-03)
number of electron 326.0000237 magnetization
augmentation part 9.2229177 magnetization
Broyden mixing:
rms(total) = 0.20696E-01 rms(broyden)= 0.20565E-01
rms(prec ) = 0.24225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.9239 2.2893 1.6945 0.9740 0.9740 0.8005 0.8005 0.8438 0.8438 0.4414
0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38496.33461828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90067035
PAW double counting = 34630.31261588 -33960.79385522
entropy T*S EENTRO = -0.07953638
eigenvalues EBANDS = -2595.26474240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79813738 eV
energy without entropy = -445.71860100 energy(sigma->0) = -445.77162525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2113102E-02 (-0.2018080E-03)
number of electron 326.0000237 magnetization
augmentation part 9.2267396 magnetization
Broyden mixing:
rms(total) = 0.96303E-02 rms(broyden)= 0.93327E-02
rms(prec ) = 0.12288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
2.9749 2.2925 2.2925 0.9258 0.9258 0.8468 0.8468 0.8839 0.8839 0.2890
0.4419 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38496.46693892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92743014
PAW double counting = 34636.77421788 -33967.25950758
entropy T*S EENTRO = -0.08076025
eigenvalues EBANDS = -2595.15602042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80025048 eV
energy without entropy = -445.71949023 energy(sigma->0) = -445.77333040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2180678E-02 (-0.4828292E-04)
number of electron 326.0000238 magnetization
augmentation part 9.2288140 magnetization
Broyden mixing:
rms(total) = 0.15636E-01 rms(broyden)= 0.15601E-01
rms(prec ) = 0.18681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
3.1206 2.4081 2.4081 0.9950 0.9950 1.0272 1.0272 0.8137 0.8137 0.2890
0.4419 0.7775 0.6431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38496.31001145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93305844
PAW double counting = 34636.66041344 -33967.14979992
entropy T*S EENTRO = -0.08102701
eigenvalues EBANDS = -2595.31639332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80243116 eV
energy without entropy = -445.72140414 energy(sigma->0) = -445.77542215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2114947E-02 (-0.5650861E-04)
number of electron 326.0000238 magnetization
augmentation part 9.2295128 magnetization
Broyden mixing:
rms(total) = 0.13188E-01 rms(broyden)= 0.13188E-01
rms(prec ) = 0.15639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
3.5790 2.4087 2.4087 1.4294 0.9676 0.9676 1.0704 0.8222 0.8222 0.9141
0.2890 0.4420 0.7319 0.5848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.80029562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92133772
PAW double counting = 34621.88054623 -33952.37019240
entropy T*S EENTRO = -0.08095773
eigenvalues EBANDS = -2595.81631298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80454610 eV
energy without entropy = -445.72358837 energy(sigma->0) = -445.77756019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1602676E-02 (-0.6060017E-04)
number of electron 326.0000237 magnetization
augmentation part 9.2255769 magnetization
Broyden mixing:
rms(total) = 0.72316E-02 rms(broyden)= 0.70628E-02
rms(prec ) = 0.80037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
4.0599 2.7009 2.2043 1.8414 1.0151 1.0151 0.9873 0.9873 0.8277 0.8277
0.8479 0.8479 0.2890 0.4418 0.5753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.44770950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91978540
PAW double counting = 34622.30598405 -33952.79578833
entropy T*S EENTRO = -0.08014636
eigenvalues EBANDS = -2596.16960271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80614878 eV
energy without entropy = -445.72600242 energy(sigma->0) = -445.77943333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8411094E-03 (-0.1698472E-04)
number of electron 326.0000237 magnetization
augmentation part 9.2264983 magnetization
Broyden mixing:
rms(total) = 0.18272E-02 rms(broyden)= 0.18170E-02
rms(prec ) = 0.21684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
4.6003 2.8830 2.3529 2.0612 1.1051 1.1051 1.0193 1.0193 0.8538 0.8538
0.8638 0.8638 0.7742 0.2890 0.4419 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.37296127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92283081
PAW double counting = 34628.98191683 -33959.47133991
entropy T*S EENTRO = -0.08040127
eigenvalues EBANDS = -2596.24836376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80698989 eV
energy without entropy = -445.72658862 energy(sigma->0) = -445.78018947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5878958E-03 (-0.1628862E-04)
number of electron 326.0000237 magnetization
augmentation part 9.2256069 magnetization
Broyden mixing:
rms(total) = 0.18926E-02 rms(broyden)= 0.18895E-02
rms(prec ) = 0.21550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
5.8305 3.1432 2.4013 1.9845 1.3631 1.0416 1.0416 0.9766 0.9766 0.8352
0.8352 0.8562 0.8562 0.8290 0.2890 0.4419 0.5832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.26279108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92423924
PAW double counting = 34635.61452505 -33966.10294037
entropy T*S EENTRO = -0.08035998
eigenvalues EBANDS = -2596.36157933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80757779 eV
energy without entropy = -445.72721781 energy(sigma->0) = -445.78079113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2635515E-03 (-0.6803867E-05)
number of electron 326.0000237 magnetization
augmentation part 9.2278056 magnetization
Broyden mixing:
rms(total) = 0.72889E-02 rms(broyden)= 0.72607E-02
rms(prec ) = 0.83581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
6.2759 3.1146 2.3666 2.1161 1.1385 1.1385 1.2705 0.2890 0.9458 0.9458
0.8631 0.8631 0.4418 0.8545 0.8545 0.8439 0.8152 0.5853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.18376400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92093101
PAW double counting = 34635.33714892 -33965.82620886
entropy T*S EENTRO = -0.08069006
eigenvalues EBANDS = -2596.43658703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80784134 eV
energy without entropy = -445.72715128 energy(sigma->0) = -445.78094465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.6425636E-04 (-0.6986529E-05)
number of electron 326.0000237 magnetization
augmentation part 9.2253852 magnetization
Broyden mixing:
rms(total) = 0.28902E-02 rms(broyden)= 0.28114E-02
rms(prec ) = 0.32595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
6.7184 3.0430 2.4385 2.4385 1.2644 1.2644 1.0375 1.0375 1.1230 1.0162
1.0162 0.2890 0.8311 0.8311 0.8054 0.8054 0.4418 0.7583 0.5861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.11329221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92005264
PAW double counting = 34634.02451509 -33964.51360031
entropy T*S EENTRO = -0.08029146
eigenvalues EBANDS = -2596.50661802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80790559 eV
energy without entropy = -445.72761413 energy(sigma->0) = -445.78114177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.8079859E-04 (-0.2079135E-05)
number of electron 326.0000237 magnetization
augmentation part 9.2267295 magnetization
Broyden mixing:
rms(total) = 0.16768E-02 rms(broyden)= 0.16625E-02
rms(prec ) = 0.19259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
6.9956 3.1568 2.4152 2.4152 1.6877 1.0681 1.0681 1.1857 1.1857 0.9626
0.9626 0.2890 0.8431 0.8431 0.4418 0.8439 0.8439 0.8301 0.6810 0.5879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.07100442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91777771
PAW double counting = 34632.70526723 -33963.19335049
entropy T*S EENTRO = -0.08046623
eigenvalues EBANDS = -2596.54753886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80798639 eV
energy without entropy = -445.72752016 energy(sigma->0) = -445.78116432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4641499E-04 (-0.7159747E-06)
number of electron 326.0000237 magnetization
augmentation part 9.2260021 magnetization
Broyden mixing:
rms(total) = 0.10841E-02 rms(broyden)= 0.10718E-02
rms(prec ) = 0.12292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
7.3832 2.8921 2.8921 2.5130 1.8726 1.0769 1.0769 1.1090 1.1090 0.9986
0.9986 0.2890 0.8284 0.8284 0.9961 0.9961 0.4418 0.7715 0.7715 0.6907
0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.07897856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91995655
PAW double counting = 34634.03374253 -33964.52209559
entropy T*S EENTRO = -0.08036453
eigenvalues EBANDS = -2596.54162188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80803281 eV
energy without entropy = -445.72766827 energy(sigma->0) = -445.78124463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2792204E-04 (-0.4691455E-06)
number of electron 326.0000237 magnetization
augmentation part 9.2259020 magnetization
Broyden mixing:
rms(total) = 0.76261E-03 rms(broyden)= 0.76250E-03
rms(prec ) = 0.87774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
7.5005 3.2573 3.0665 2.3963 1.5436 1.5436 1.1174 1.1174 1.0791 1.0791
1.0121 1.0121 0.2890 0.8330 0.8330 0.4418 0.8548 0.8548 0.8646 0.8012
0.5881 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.07548757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92064740
PAW double counting = 34633.82645237 -33964.31477939
entropy T*S EENTRO = -0.08037410
eigenvalues EBANDS = -2596.54584811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80806073 eV
energy without entropy = -445.72768663 energy(sigma->0) = -445.78126936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1842528E-04 (-0.1851743E-06)
number of electron 326.0000237 magnetization
augmentation part 9.2261574 magnetization
Broyden mixing:
rms(total) = 0.17303E-03 rms(broyden)= 0.15981E-03
rms(prec ) = 0.18459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
7.6710 3.4846 2.8649 2.4538 1.9257 1.5823 1.1370 1.1370 1.1008 1.1008
0.9780 0.9780 0.2890 0.8316 0.8316 0.4418 1.0141 0.9477 0.9477 0.7744
0.7744 0.5873 0.6549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.05897635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92009826
PAW double counting = 34633.46212580 -33963.95039523
entropy T*S EENTRO = -0.08041203
eigenvalues EBANDS = -2596.56184828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80807915 eV
energy without entropy = -445.72766712 energy(sigma->0) = -445.78127514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1018139E-04 (-0.9892928E-07)
number of electron 326.0000237 magnetization
augmentation part 9.2262522 magnetization
Broyden mixing:
rms(total) = 0.48659E-03 rms(broyden)= 0.48484E-03
rms(prec ) = 0.55497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
7.7335 3.7630 2.8730 2.5077 2.2562 1.4696 1.1181 1.1181 1.1411 1.1411
1.0795 1.0795 0.2890 0.9048 0.9048 0.8375 0.8375 0.4418 0.9148 0.9148
0.7842 0.7842 0.5873 0.6545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.05026678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92006466
PAW double counting = 34633.24755799 -33963.73599282
entropy T*S EENTRO = -0.08042830
eigenvalues EBANDS = -2596.57035277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80808934 eV
energy without entropy = -445.72766103 energy(sigma->0) = -445.78127990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5251266E-05 (-0.3183829E-07)
number of electron 326.0000237 magnetization
augmentation part 9.2262522 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23803.57945447
-Hartree energ DENC = -38495.04296056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92008111
PAW double counting = 34633.34311307 -33963.83154384
entropy T*S EENTRO = -0.08041777
eigenvalues EBANDS = -2596.57769527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80809459 eV
energy without entropy = -445.72767682 energy(sigma->0) = -445.78128866
--------------------------------------------------------------------------------------------------------
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 -89.9194 2 -89.9297 3 -89.9136 4 -89.9040 5 -90.0901
6 -90.1137 7 -89.7896 8 -90.2590 9 -89.7927 10 -90.2493
11 -89.8453 12 -89.8788 13 -89.9142 14 -89.9005 15 -89.9834
16 -90.1249 17 -90.0850 18 -89.9097 19 -90.2496 20 -89.9450
21 -90.2625 22 -89.9116 23 -89.9466 24 -89.9183 25 -89.9017
26 -90.0418 27 -90.1313 28 -89.7665 29 -90.2625 30 -89.7945
31 -90.2520 32 -89.8892 33 -89.9169 34 -89.8911 35 -89.9662
36 -90.0816 37 -90.2015 38 -89.9114 39 -90.2433 40 -89.9463
41 -90.2590 42 -90.0917 43 -76.1114 44 -76.8182 45 -77.0361
46 -77.0339 47 -76.7682 48 -76.3512 49 -77.0327 50 -77.0390
51 -76.4649 52 -76.8260 53 -77.0257 54 -77.0345 55 -76.8106
56 -76.5100 57 -77.0375 58 -77.0294 59 -39.9827 60 -40.3391
61 -40.3653 62 -39.9334 63 -39.6682 64 -40.3688 65 -40.3417
66 -39.9713 67 -39.9668 68 -40.3509 69 -40.3658 70 -39.9194
71 -40.3648 72 -40.3347 73 -37.6060 74 -68.0618 75 -80.3083
76 -79.4255 77 -80.2989 78 -79.5899 79 -77.8477 80 -79.1970
E-fermi : -0.9397 XC(G=0): -5.5351 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7275 2.00000
2 -24.2266 2.00000
3 -24.0061 2.00000
4 -23.2786 2.00000
5 -22.8775 2.00000
6 -22.0987 2.00000
7 -21.7721 2.00000
8 -21.7287 2.00000
9 -21.6514 2.00000
10 -21.2428 2.00000
11 -21.2408 2.00000
12 -21.2399 2.00000
13 -21.2354 2.00000
14 -21.0675 2.00000
15 -21.0242 2.00000
16 -20.8034 2.00000
17 -20.7432 2.00000
18 -20.7110 2.00000
19 -20.5505 2.00000
20 -20.5071 2.00000
21 -20.4493 2.00000
22 -20.0977 2.00000
23 -14.8864 2.00000
24 -12.4210 2.00000
25 -11.7278 2.00000
26 -11.4160 2.00000
27 -11.3491 2.00000
28 -10.9846 2.00000
29 -10.9289 2.00000
30 -10.7949 2.00000
31 -10.6163 2.00000
32 -10.4635 2.00000
33 -10.4599 2.00000
34 -10.3473 2.00000
35 -10.3386 2.00000
36 -10.2046 2.00000
37 -10.1613 2.00000
38 -10.1147 2.00000
39 -10.1001 2.00000
40 -10.0627 2.00000
41 -9.7145 2.00000
42 -9.7046 2.00000
43 -9.6774 2.00000
44 -9.6232 2.00000
45 -9.5427 2.00000
46 -9.3411 2.00000
47 -9.2644 2.00000
48 -9.2220 2.00000
49 -9.0996 2.00000
50 -8.8851 2.00000
51 -8.8760 2.00000
52 -8.7278 2.00000
53 -8.6851 2.00000
54 -8.5196 2.00000
55 -8.3310 2.00000
56 -8.1360 2.00000
57 -7.9064 2.00000
58 -7.8771 2.00000
59 -7.8004 2.00000
60 -7.7614 2.00000
61 -7.6999 2.00000
62 -7.6337 2.00000
63 -7.4878 2.00000
64 -7.2957 2.00000
65 -7.1694 2.00000
66 -7.0483 2.00000
67 -7.0100 2.00000
68 -6.9711 2.00000
69 -6.8983 2.00000
70 -6.8944 2.00000
71 -6.8077 2.00000
72 -6.6834 2.00000
73 -6.6245 2.00000
74 -6.5297 2.00000
75 -6.3736 2.00000
76 -6.3351 2.00000
77 -6.2677 2.00000
78 -6.2414 2.00000
79 -6.1355 2.00000
80 -5.9297 2.00000
81 -5.8969 2.00000
82 -5.8608 2.00000
83 -5.7791 2.00000
84 -5.7619 2.00000
85 -5.6349 2.00000
86 -5.5824 2.00000
87 -5.5279 2.00000
88 -5.4886 2.00000
89 -5.4742 2.00000
90 -5.2113 2.00000
91 -5.1622 2.00000
92 -5.0943 2.00000
93 -5.0808 2.00000
94 -5.0573 2.00000
95 -5.0544 2.00000
96 -4.9905 2.00000
97 -4.9085 2.00000
98 -4.8361 2.00000
99 -4.8149 2.00000
100 -4.7743 2.00000
101 -4.7650 2.00000
102 -4.7229 2.00000
103 -4.6995 2.00000
104 -4.6711 2.00000
105 -4.6463 2.00000
106 -4.6288 2.00000
107 -4.5868 2.00000
108 -4.5155 2.00000
109 -4.4855 2.00000
110 -4.4677 2.00000
111 -4.4392 2.00000
112 -4.3187 2.00000
113 -4.2808 2.00000
114 -4.2295 2.00000
115 -4.1761 2.00000
116 -4.1669 2.00000
117 -4.1246 2.00000
118 -4.1069 2.00000
119 -4.0596 2.00000
120 -4.0400 2.00000
121 -3.9783 2.00000
122 -3.8438 2.00000
123 -3.8135 2.00000
124 -3.7808 2.00000
125 -3.7280 2.00000
126 -3.6514 2.00000
127 -3.6224 2.00000
128 -3.5937 2.00000
129 -3.5643 2.00000
130 -3.5486 2.00000
131 -3.5112 2.00000
132 -3.4675 2.00000
133 -3.3633 2.00000
134 -3.2971 2.00000
135 -3.2365 2.00000
136 -3.2066 2.00000
137 -2.9458 2.00000
138 -2.6741 2.00000
139 -2.6589 2.00000
140 -2.6012 2.00000
141 -2.4961 2.00000
142 -2.4010 2.00000
143 -2.3924 2.00000
144 -2.3790 2.00000
145 -2.3537 2.00000
146 -2.2971 2.00000
147 -2.2936 2.00000
148 -2.2772 2.00000
149 -2.2449 2.00000
150 -2.1523 2.00000
151 -2.0676 2.00000
152 -2.0447 2.00000
153 -2.0271 2.00000
154 -2.0261 2.00000
155 -2.0116 2.00000
156 -1.8918 2.00000
157 -1.8315 2.00000
158 -1.7280 2.00000
159 -1.6557 2.00001
160 -1.5019 2.00052
161 -1.0924 1.96021
162 -0.9872 1.38913
163 -0.9493 1.08085
164 -0.6537 -0.06124
165 0.2493 -0.00000
166 0.5728 -0.00000
167 0.5798 -0.00000
168 0.6393 -0.00000
169 0.6456 -0.00000
170 0.6474 -0.00000
171 0.8359 -0.00000
172 0.8618 -0.00000
173 0.9117 -0.00000
174 0.9191 -0.00000
175 0.9926 -0.00000
176 1.1243 -0.00000
177 1.1592 -0.00000
178 1.3040 -0.00000
179 1.5473 -0.00000
180 1.5574 -0.00000
181 1.6499 -0.00000
182 1.6653 -0.00000
183 2.0050 -0.00000
184 2.0161 -0.00000
185 2.0719 -0.00000
186 2.1555 -0.00000
187 2.2159 -0.00000
188 2.2450 -0.00000
189 2.3435 -0.00000
190 2.3749 -0.00000
191 2.4008 -0.00000
192 2.4236 -0.00000
193 2.4730 -0.00000
194 2.5199 -0.00000
195 2.5518 -0.00000
196 2.7442 -0.00000
197 2.7505 -0.00000
198 2.7856 -0.00000
199 2.9313 -0.00000
200 3.0355 -0.00000
201 3.0961 -0.00000
202 3.1187 -0.00000
203 3.1288 -0.00000
204 3.1563 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7268 2.00000
2 -24.2258 2.00000
3 -24.0058 2.00000
4 -23.2794 2.00000
5 -22.8757 2.00000
6 -22.0977 2.00000
7 -21.6158 2.00000
8 -21.6132 2.00000
9 -21.5820 2.00000
10 -21.5803 2.00000
11 -21.4879 2.00000
12 -21.4583 2.00000
13 -20.9235 2.00000
14 -20.9219 2.00000
15 -20.8847 2.00000
16 -20.8815 2.00000
17 -20.7114 2.00000
18 -20.6380 2.00000
19 -20.6345 2.00000
20 -20.5276 2.00000
21 -20.4999 2.00000
22 -20.0979 2.00000
23 -14.8855 2.00000
24 -11.8901 2.00000
25 -11.8880 2.00000
26 -11.2477 2.00000
27 -11.2381 2.00000
28 -11.0048 2.00000
29 -10.9998 2.00000
30 -10.8857 2.00000
31 -10.8795 2.00000
32 -10.7105 2.00000
33 -10.6808 2.00000
34 -10.5645 2.00000
35 -10.5406 2.00000
36 -10.3568 2.00000
37 -10.3500 2.00000
38 -10.3249 2.00000
39 -10.3059 2.00000
40 -9.7589 2.00000
41 -9.7343 2.00000
42 -9.6281 2.00000
43 -9.6131 2.00000
44 -9.5757 2.00000
45 -9.4591 2.00000
46 -9.4530 2.00000
47 -9.4187 2.00000
48 -9.3379 2.00000
49 -9.2792 2.00000
50 -8.7260 2.00000
51 -8.6954 2.00000
52 -8.5634 2.00000
53 -8.5222 2.00000
54 -8.5047 2.00000
55 -8.4213 2.00000
56 -8.2538 2.00000
57 -8.0905 2.00000
58 -7.7078 2.00000
59 -7.6316 2.00000
60 -7.6004 2.00000
61 -7.5843 2.00000
62 -7.5022 2.00000
63 -7.3911 2.00000
64 -7.2722 2.00000
65 -7.0346 2.00000
66 -6.9307 2.00000
67 -6.8176 2.00000
68 -6.7316 2.00000
69 -6.7137 2.00000
70 -6.6329 2.00000
71 -6.5021 2.00000
72 -6.3954 2.00000
73 -6.2747 2.00000
74 -6.1927 2.00000
75 -6.1030 2.00000
76 -6.0316 2.00000
77 -6.0112 2.00000
78 -5.9863 2.00000
79 -5.8883 2.00000
80 -5.8531 2.00000
81 -5.8235 2.00000
82 -5.7137 2.00000
83 -5.6397 2.00000
84 -5.5237 2.00000
85 -5.5201 2.00000
86 -5.4527 2.00000
87 -5.4318 2.00000
88 -5.4183 2.00000
89 -5.3745 2.00000
90 -5.2921 2.00000
91 -5.2710 2.00000
92 -5.2511 2.00000
93 -5.1941 2.00000
94 -5.1295 2.00000
95 -5.0913 2.00000
96 -5.0433 2.00000
97 -5.0254 2.00000
98 -4.9836 2.00000
99 -4.9711 2.00000
100 -4.9287 2.00000
101 -4.8907 2.00000
102 -4.8190 2.00000
103 -4.7547 2.00000
104 -4.7203 2.00000
105 -4.6394 2.00000
106 -4.6044 2.00000
107 -4.5778 2.00000
108 -4.5564 2.00000
109 -4.5328 2.00000
110 -4.4850 2.00000
111 -4.4693 2.00000
112 -4.3932 2.00000
113 -4.3572 2.00000
114 -4.3073 2.00000
115 -4.2617 2.00000
116 -4.2271 2.00000
117 -4.2001 2.00000
118 -4.1614 2.00000
119 -4.1036 2.00000
120 -4.0339 2.00000
121 -4.0184 2.00000
122 -3.9668 2.00000
123 -3.9352 2.00000
124 -3.9172 2.00000
125 -3.8487 2.00000
126 -3.8394 2.00000
127 -3.7527 2.00000
128 -3.6976 2.00000
129 -3.6776 2.00000
130 -3.5896 2.00000
131 -3.4517 2.00000
132 -3.4044 2.00000
133 -3.3751 2.00000
134 -3.3490 2.00000
135 -3.3026 2.00000
136 -3.2795 2.00000
137 -3.2416 2.00000
138 -3.1532 2.00000
139 -3.1175 2.00000
140 -3.1002 2.00000
141 -3.0538 2.00000
142 -2.9825 2.00000
143 -2.9312 2.00000
144 -2.9121 2.00000
145 -2.6172 2.00000
146 -2.5705 2.00000
147 -2.3947 2.00000
148 -2.3927 2.00000
149 -2.2772 2.00000
150 -2.2733 2.00000
151 -2.2063 2.00000
152 -2.1976 2.00000
153 -2.1005 2.00000
154 -2.0890 2.00000
155 -2.0513 2.00000
156 -2.0269 2.00000
157 -1.9722 2.00000
158 -1.9269 2.00000
159 -1.9018 2.00000
160 -1.8537 2.00000
161 -1.7934 2.00000
162 -1.7123 2.00000
163 -1.6708 2.00000
164 -0.9537 1.11801
165 0.3256 -0.00000
166 0.3399 -0.00000
167 0.7892 -0.00000
168 0.7910 -0.00000
169 1.4484 -0.00000
170 1.5017 -0.00000
171 1.5650 -0.00000
172 1.5797 -0.00000
173 1.5906 -0.00000
174 1.6110 -0.00000
175 1.7211 -0.00000
176 1.7406 -0.00000
177 1.9150 -0.00000
178 1.9412 -0.00000
179 2.1347 -0.00000
180 2.1639 -0.00000
181 2.1836 -0.00000
182 2.1963 -0.00000
183 2.3013 -0.00000
184 2.3116 -0.00000
185 2.3158 -0.00000
186 2.3387 -0.00000
187 2.3563 -0.00000
188 2.3735 -0.00000
189 2.5351 -0.00000
190 2.5500 -0.00000
191 2.5797 -0.00000
192 2.6003 -0.00000
193 2.7557 -0.00000
194 2.7842 -0.00000
195 3.2494 -0.00000
196 3.2658 -0.00000
197 3.3534 -0.00000
198 3.3730 -0.00000
199 3.4274 -0.00000
200 3.4465 -0.00000
201 3.4827 -0.00000
202 3.4905 -0.00000
203 3.5726 -0.00000
204 3.6164 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7271 2.00000
2 -24.2261 2.00000
3 -24.0056 2.00000
4 -23.2784 2.00000
5 -22.8769 2.00000
6 -22.0982 2.00000
7 -21.7557 2.00000
8 -21.7460 2.00000
9 -21.6511 2.00000
10 -21.2417 2.00000
11 -21.2414 2.00000
12 -21.2398 2.00000
13 -21.2356 2.00000
14 -21.0674 2.00000
15 -21.0241 2.00000
16 -20.7804 2.00000
17 -20.7644 2.00000
18 -20.7133 2.00000
19 -20.5465 2.00000
20 -20.5061 2.00000
21 -20.4509 2.00000
22 -20.0980 2.00000
23 -14.8864 2.00000
24 -12.1756 2.00000
25 -12.1368 2.00000
26 -11.5223 2.00000
27 -11.4641 2.00000
28 -10.8648 2.00000
29 -10.7846 2.00000
30 -10.4116 2.00000
31 -10.4061 2.00000
32 -10.3845 2.00000
33 -10.3716 2.00000
34 -10.2937 2.00000
35 -10.2133 2.00000
36 -10.2111 2.00000
37 -10.1963 2.00000
38 -10.1580 2.00000
39 -10.1386 2.00000
40 -10.1055 2.00000
41 -10.0757 2.00000
42 -9.7433 2.00000
43 -9.7291 2.00000
44 -9.6862 2.00000
45 -9.6399 2.00000
46 -9.4058 2.00000
47 -9.3674 2.00000
48 -9.3421 2.00000
49 -9.1430 2.00000
50 -8.8520 2.00000
51 -8.8478 2.00000
52 -8.7893 2.00000
53 -8.7306 2.00000
54 -8.3364 2.00000
55 -8.3232 2.00000
56 -8.3014 2.00000
57 -8.2119 2.00000
58 -7.8418 2.00000
59 -7.8004 2.00000
60 -7.7142 2.00000
61 -7.6508 2.00000
62 -7.4510 2.00000
63 -7.2983 2.00000
64 -7.0421 2.00000
65 -6.9699 2.00000
66 -6.9282 2.00000
67 -6.9106 2.00000
68 -6.9046 2.00000
69 -6.8895 2.00000
70 -6.8456 2.00000
71 -6.7705 2.00000
72 -6.6897 2.00000
73 -6.6379 2.00000
74 -6.5970 2.00000
75 -6.4011 2.00000
76 -6.3596 2.00000
77 -6.2635 2.00000
78 -6.2309 2.00000
79 -6.1800 2.00000
80 -6.1038 2.00000
81 -5.9800 2.00000
82 -5.8634 2.00000
83 -5.8247 2.00000
84 -5.5872 2.00000
85 -5.5576 2.00000
86 -5.5036 2.00000
87 -5.4867 2.00000
88 -5.4746 2.00000
89 -5.4582 2.00000
90 -5.4377 2.00000
91 -5.4268 2.00000
92 -5.3529 2.00000
93 -5.2493 2.00000
94 -5.2187 2.00000
95 -5.1182 2.00000
96 -5.0713 2.00000
97 -5.0174 2.00000
98 -4.9721 2.00000
99 -4.8550 2.00000
100 -4.8512 2.00000
101 -4.7938 2.00000
102 -4.7512 2.00000
103 -4.7156 2.00000
104 -4.6687 2.00000
105 -4.6205 2.00000
106 -4.5991 2.00000
107 -4.5696 2.00000
108 -4.5484 2.00000
109 -4.5120 2.00000
110 -4.4185 2.00000
111 -4.4027 2.00000
112 -4.3461 2.00000
113 -4.3070 2.00000
114 -4.2343 2.00000
115 -4.1532 2.00000
116 -4.1480 2.00000
117 -4.0919 2.00000
118 -4.0333 2.00000
119 -3.9973 2.00000
120 -3.9283 2.00000
121 -3.7483 2.00000
122 -3.7101 2.00000
123 -3.6871 2.00000
124 -3.6478 2.00000
125 -3.6182 2.00000
126 -3.5084 2.00000
127 -3.5025 2.00000
128 -3.4947 2.00000
129 -3.4806 2.00000
130 -3.4733 2.00000
131 -3.4068 2.00000
132 -3.3568 2.00000
133 -3.3231 2.00000
134 -3.2047 2.00000
135 -3.1862 2.00000
136 -3.0335 2.00000
137 -3.0004 2.00000
138 -2.9600 2.00000
139 -2.8808 2.00000
140 -2.8051 2.00000
141 -2.7435 2.00000
142 -2.7349 2.00000
143 -2.6816 2.00000
144 -2.6237 2.00000
145 -2.3292 2.00000
146 -2.2683 2.00000
147 -2.2626 2.00000
148 -2.2344 2.00000
149 -2.1160 2.00000
150 -2.0754 2.00000
151 -2.0451 2.00000
152 -2.0415 2.00000
153 -2.0267 2.00000
154 -2.0222 2.00000
155 -1.8185 2.00000
156 -1.7307 2.00000
157 -1.6970 2.00000
158 -1.6377 2.00001
159 -1.5954 2.00004
160 -1.3148 2.02343
161 -1.2995 2.02896
162 -0.9900 1.41084
163 -0.9479 1.06945
164 -0.9226 0.85547
165 0.2885 -0.00000
166 0.3524 -0.00000
167 0.8966 -0.00000
168 0.9086 -0.00000
169 0.9210 -0.00000
170 0.9317 -0.00000
171 1.0007 -0.00000
172 1.0234 -0.00000
173 1.0363 -0.00000
174 1.0447 -0.00000
175 1.0567 -0.00000
176 1.0865 -0.00000
177 1.1133 -0.00000
178 1.1671 -0.00000
179 1.4417 -0.00000
180 1.4688 -0.00000
181 1.6169 -0.00000
182 1.6450 -0.00000
183 1.6997 -0.00000
184 1.7620 -0.00000
185 1.8024 -0.00000
186 1.8387 -0.00000
187 1.8871 -0.00000
188 1.9300 -0.00000
189 2.0295 -0.00000
190 2.0613 -0.00000
191 2.3097 -0.00000
192 2.4259 -0.00000
193 2.4362 -0.00000
194 2.4552 -0.00000
195 2.5045 -0.00000
196 2.5309 -0.00000
197 2.5615 -0.00000
198 2.6507 -0.00000
199 2.8160 -0.00000
200 2.9110 -0.00000
201 3.0044 -0.00000
202 3.0457 -0.00000
203 3.0909 -0.00000
204 3.1131 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.7271 2.00000
2 -24.2259 2.00000
3 -24.0059 2.00000
4 -23.2796 2.00000
5 -22.8761 2.00000
6 -22.0980 2.00000
7 -21.6041 2.00000
8 -21.5994 2.00000
9 -21.5960 2.00000
10 -21.5947 2.00000
11 -21.4881 2.00000
12 -21.4586 2.00000
13 -20.9090 2.00000
14 -20.9075 2.00000
15 -20.8990 2.00000
16 -20.8938 2.00000
17 -20.7150 2.00000
18 -20.6377 2.00000
19 -20.6300 2.00000
20 -20.5264 2.00000
21 -20.5021 2.00000
22 -20.0981 2.00000
23 -14.8855 2.00000
24 -11.6643 2.00000
25 -11.6595 2.00000
26 -11.6296 2.00000
27 -11.6210 2.00000
28 -11.0834 2.00000
29 -11.0734 2.00000
30 -11.0456 2.00000
31 -11.0218 2.00000
32 -10.5364 2.00000
33 -10.5012 2.00000
34 -10.4590 2.00000
35 -10.4353 2.00000
36 -10.0261 2.00000
37 -9.9698 2.00000
38 -9.9145 2.00000
39 -9.9060 2.00000
40 -9.9029 2.00000
41 -9.8862 2.00000
42 -9.8794 2.00000
43 -9.8473 2.00000
44 -9.5201 2.00000
45 -9.4989 2.00000
46 -9.4782 2.00000
47 -9.4752 2.00000
48 -9.4223 2.00000
49 -9.3576 2.00000
50 -9.2480 2.00000
51 -9.1781 2.00000
52 -8.4034 2.00000
53 -8.2951 2.00000
54 -8.2823 2.00000
55 -8.2775 2.00000
56 -8.2669 2.00000
57 -8.2281 2.00000
58 -8.1648 2.00000
59 -7.9477 2.00000
60 -7.4279 2.00000
61 -7.2333 2.00000
62 -7.1007 2.00000
63 -7.0566 2.00000
64 -7.0026 2.00000
65 -6.9249 2.00000
66 -6.9060 2.00000
67 -6.8685 2.00000
68 -6.7967 2.00000
69 -6.7854 2.00000
70 -6.6709 2.00000
71 -6.5799 2.00000
72 -6.5185 2.00000
73 -6.4847 2.00000
74 -6.4110 2.00000
75 -6.2695 2.00000
76 -6.1490 2.00000
77 -6.1067 2.00000
78 -6.0470 2.00000
79 -5.9104 2.00000
80 -5.8680 2.00000
81 -5.8049 2.00000
82 -5.6127 2.00000
83 -5.6085 2.00000
84 -5.5903 2.00000
85 -5.5789 2.00000
86 -5.4562 2.00000
87 -5.4003 2.00000
88 -5.3319 2.00000
89 -5.2994 2.00000
90 -5.2612 2.00000
91 -5.2396 2.00000
92 -5.2045 2.00000
93 -5.1859 2.00000
94 -5.1708 2.00000
95 -5.1589 2.00000
96 -5.1310 2.00000
97 -5.0844 2.00000
98 -5.0343 2.00000
99 -4.9408 2.00000
100 -4.9000 2.00000
101 -4.8662 2.00000
102 -4.8272 2.00000
103 -4.6574 2.00000
104 -4.6056 2.00000
105 -4.4930 2.00000
106 -4.4799 2.00000
107 -4.4028 2.00000
108 -4.3953 2.00000
109 -4.3891 2.00000
110 -4.3875 2.00000
111 -4.3530 2.00000
112 -4.3070 2.00000
113 -4.2624 2.00000
114 -4.2186 2.00000
115 -4.1729 2.00000
116 -4.1537 2.00000
117 -4.1169 2.00000
118 -4.0930 2.00000
119 -4.0874 2.00000
120 -4.0522 2.00000
121 -4.0407 2.00000
122 -4.0292 2.00000
123 -4.0077 2.00000
124 -3.9698 2.00000
125 -3.9123 2.00000
126 -3.8415 2.00000
127 -3.8254 2.00000
128 -3.8126 2.00000
129 -3.7359 2.00000
130 -3.6803 2.00000
131 -3.6561 2.00000
132 -3.6338 2.00000
133 -3.5490 2.00000
134 -3.4717 2.00000
135 -3.3804 2.00000
136 -3.2951 2.00000
137 -3.2463 2.00000
138 -3.2037 2.00000
139 -3.1472 2.00000
140 -3.0136 2.00000
141 -2.9930 2.00000
142 -2.9483 2.00000
143 -2.9372 2.00000
144 -2.9159 2.00000
145 -2.5518 2.00000
146 -2.5196 2.00000
147 -2.4897 2.00000
148 -2.4876 2.00000
149 -2.4439 2.00000
150 -2.4190 2.00000
151 -2.3769 2.00000
152 -2.3370 2.00000
153 -2.0527 2.00000
154 -2.0271 2.00000
155 -2.0102 2.00000
156 -1.9741 2.00000
157 -1.9159 2.00000
158 -1.8691 2.00000
159 -1.8449 2.00000
160 -1.7813 2.00000
161 -1.7213 2.00000
162 -1.6879 2.00000
163 -1.6468 2.00001
164 -0.9545 1.12432
165 1.0723 -0.00000
166 1.0817 -0.00000
167 1.0935 -0.00000
168 1.0980 -0.00000
169 1.1980 -0.00000
170 1.1998 -0.00000
171 1.2228 -0.00000
172 1.2305 -0.00000
173 1.2593 -0.00000
174 1.2759 -0.00000
175 1.3340 -0.00000
176 1.3368 -0.00000
177 1.6677 -0.00000
178 1.7025 -0.00000
179 1.7088 -0.00000
180 1.7284 -0.00000
181 2.0821 -0.00000
182 2.0903 -0.00000
183 2.1090 -0.00000
184 2.1185 -0.00000
185 2.5870 -0.00000
186 2.6145 -0.00000
187 2.6345 -0.00000
188 2.6632 -0.00000
189 2.7076 -0.00000
190 2.7564 -0.00000
191 2.8420 -0.00000
192 2.9209 -0.00000
193 3.0801 -0.00000
194 3.0872 -0.00000
195 3.1001 -0.00000
196 3.1040 -0.00000
197 3.2460 -0.00000
198 3.2785 -0.00000
199 3.2864 -0.00000
200 3.3219 -0.00000
201 3.6830 -0.00000
202 3.7073 -0.00000
203 3.7435 -0.00000
204 3.7515 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.202 26.794 0.002 0.001 0.000 0.003 0.002 0.000
26.794 37.394 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.012 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.012 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.012
0.003 0.004 8.012 -0.001 -0.000 14.951 -0.001 -0.000
0.002 0.003 -0.001 8.012 -0.000 -0.001 14.951 -0.000
0.000 0.000 -0.000 -0.000 8.012 -0.000 -0.000 14.951
total augmentation occupancy for first ion, spin component: 1
5.510 -2.052 -0.007 0.017 -0.001 0.006 -0.004 0.001
-2.052 0.878 -0.014 -0.026 0.001 0.001 0.005 -0.001
-0.007 -0.014 2.975 0.005 0.007 -0.664 0.003 -0.002
0.017 -0.026 0.005 2.888 0.007 0.003 -0.646 -0.002
-0.001 0.001 0.007 0.007 2.850 -0.002 -0.002 -0.632
0.006 0.001 -0.664 0.003 -0.002 0.157 -0.002 0.001
-0.004 0.005 0.003 -0.646 -0.002 -0.002 0.152 0.001
0.001 -0.001 -0.002 -0.002 -0.632 0.001 0.001 0.148
------------------------ 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 29953.76601-35757.61263 29607.36030 119.22214 7.16691 70.40897
Hartree 34358.96204-29385.92962 33521.91955 46.97499 34.04374 52.87237
E(xc) -1328.04955 -1329.71744 -1327.44654 0.31609 -0.20227 -0.08060
Local -68570.57582 60878.04043-67352.64824 -163.41542 -51.72843 -126.30516
n-local 889.72575 907.77684 908.28827 -0.54443 0.06255 3.62896
augment -22.49249 -20.69911 -23.96482 -0.55160 0.63420 0.57365
Kinetic 4566.25240 4544.43057 4504.34708 -3.42966 9.96165 -2.14899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8549995 -19.1543115 -17.5877258 -1.4278963 -0.0616506 -1.0507957
in kB -5.9836024 -14.5909346 -13.3975767 -1.0877103 -0.0469628 -0.8004512
external PRESSURE = -11.3240379 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.184E+00 0.145E+03 0.287E+01 0.176E+00 -.146E+03 -.334E+01 0.708E-02 0.589E+00 0.477E+00 -.121E-05 0.303E-03 0.544E-04
-.873E-01 0.877E+02 -.256E+01 0.597E-01 -.880E+02 0.223E+01 0.291E-01 0.259E+00 0.339E+00 0.555E-05 0.187E-03 -.588E-04
-.942E-01 0.146E+03 -.207E+01 0.716E-01 -.146E+03 0.257E+01 0.127E-01 0.550E+00 -.491E+00 -.160E-05 0.297E-03 -.674E-04
0.403E+00 0.930E+02 -.787E+00 -.406E+00 -.925E+02 0.765E+00 -.182E-01 -.516E+00 0.221E-01 -.353E-05 0.219E-03 -.639E-04
0.715E+01 -.282E+02 0.624E+02 -.590E+01 0.291E+02 -.630E+02 -.128E+01 -.105E+01 0.499E+00 0.103E-03 -.120E-02 -.378E-03
0.108E+02 -.342E+02 -.349E+02 -.110E+02 0.333E+02 0.363E+02 0.268E+00 0.862E+00 -.135E+01 -.220E-04 -.110E-02 -.108E-04
-.116E+01 0.334E+02 0.178E+01 0.106E+01 -.327E+02 -.261E+01 0.839E-01 -.788E+00 0.811E+00 0.827E-05 -.112E-05 -.504E-04
-.283E+01 0.213E+03 0.516E+02 0.283E+01 -.212E+03 -.531E+02 -.417E-02 -.106E+01 0.145E+01 -.323E-05 0.499E-03 -.115E-03
0.203E+01 0.335E+02 -.631E+00 -.192E+01 -.327E+02 0.146E+01 -.109E+00 -.767E+00 -.866E+00 -.251E-05 -.265E-04 -.432E-04
-.272E+01 0.215E+03 -.503E+02 0.274E+01 -.214E+03 0.517E+02 -.165E-01 -.132E+01 -.145E+01 -.127E-05 0.391E-03 -.152E-03
0.106E+02 -.391E+03 0.188E+02 -.775E+01 0.391E+03 -.171E+02 -.280E+01 0.215E+00 -.162E+01 -.204E-02 -.318E-02 -.267E-02
-.342E+00 0.145E+03 0.245E+01 0.317E+00 -.146E+03 -.280E+01 0.244E-01 0.174E+00 0.348E+00 0.350E-05 0.343E-03 0.169E-04
-.298E+00 0.919E+02 0.164E+01 0.315E+00 -.914E+02 -.157E+01 -.212E-01 -.528E+00 -.723E-01 0.539E-05 0.249E-03 0.560E-04
-.207E+00 0.143E+03 -.416E+01 0.193E+00 -.144E+03 0.434E+01 0.712E-02 0.364E+00 -.178E+00 -.510E-06 0.344E-03 -.615E-05
0.170E+00 0.838E+02 0.309E+01 -.210E+00 -.843E+02 -.255E+01 0.444E-01 0.405E+00 -.509E+00 -.486E-05 0.211E-03 0.803E-04
-.355E+01 -.345E+02 0.399E+02 0.360E+01 0.337E+02 -.411E+02 -.139E-01 0.826E+00 0.118E+01 0.794E-04 -.107E-02 -.383E-04
0.180E+02 -.109E+02 -.324E+02 -.176E+02 0.129E+02 0.337E+02 -.412E+00 -.229E+01 -.126E+01 -.114E-03 -.127E-02 0.587E-03
0.247E+00 0.317E+02 -.100E+00 -.429E-01 -.308E+02 -.373E+00 -.206E+00 -.904E+00 0.481E+00 0.277E-04 -.242E-03 -.790E-04
-.285E+01 0.216E+03 0.508E+02 0.285E+01 -.214E+03 -.522E+02 -.717E-02 -.133E+01 0.146E+01 -.584E-05 0.400E-03 0.153E-03
0.172E+01 0.249E+02 -.381E+01 -.174E+01 -.243E+02 0.403E+01 0.147E-01 -.653E+00 -.198E+00 -.290E-04 -.266E-03 0.163E-03
-.284E+01 0.213E+03 -.522E+02 0.286E+01 -.212E+03 0.538E+02 -.248E-01 -.102E+01 -.160E+01 -.452E-06 0.489E-03 0.101E-03
-.244E+00 0.146E+03 0.294E+01 0.217E+00 -.146E+03 -.342E+01 0.375E-01 0.549E+00 0.491E+00 0.195E-05 0.299E-03 0.514E-04
0.383E-01 0.873E+02 -.288E+01 -.559E-01 -.876E+02 0.250E+01 0.311E-01 0.264E+00 0.360E+00 -.592E-05 0.180E-03 -.619E-04
-.466E+00 0.145E+03 -.205E+01 0.420E+00 -.146E+03 0.256E+01 0.590E-01 0.550E+00 -.511E+00 0.152E-05 0.295E-03 -.706E-04
-.315E-01 0.926E+02 -.736E+00 0.104E+00 -.921E+02 0.706E+00 -.425E-01 -.531E+00 0.178E-01 0.549E-05 0.217E-03 -.704E-04
0.207E+01 0.113E+02 0.581E+02 -.171E+01 -.934E+01 -.588E+02 -.344E+00 -.209E+01 0.654E+00 -.781E-04 -.133E-02 -.470E-03
-.105E+02 -.350E+02 -.367E+02 0.993E+01 0.341E+02 0.381E+02 0.534E+00 0.873E+00 -.133E+01 0.115E-04 -.126E-02 -.527E-04
0.506E+00 0.370E+02 0.623E+00 -.557E+00 -.359E+02 -.172E+01 0.729E-01 -.114E+01 0.110E+01 -.139E-04 -.109E-04 -.396E-04
-.281E+01 0.212E+03 0.513E+02 0.280E+01 -.211E+03 -.528E+02 0.982E-02 -.101E+01 0.154E+01 -.226E-05 0.487E-03 -.110E-03
-.987E+00 0.330E+02 -.187E+01 0.113E+01 -.323E+02 0.260E+01 -.143E+00 -.601E+00 -.706E+00 0.117E-04 -.481E-04 -.393E-04
-.285E+01 0.215E+03 -.504E+02 0.285E+01 -.213E+03 0.518E+02 0.542E-02 -.129E+01 -.145E+01 -.370E-05 0.386E-03 -.153E-03
-.248E+00 0.145E+03 0.293E+01 0.212E+00 -.145E+03 -.317E+01 0.416E-01 0.184E+00 0.267E+00 -.321E-05 0.337E-03 0.193E-04
0.524E+00 0.922E+02 0.173E+01 -.482E+00 -.917E+02 -.164E+01 -.268E-01 -.433E+00 -.104E+00 -.345E-05 0.238E-03 0.533E-04
-.272E+00 0.144E+03 -.374E+01 0.249E+00 -.145E+03 0.399E+01 0.356E-01 0.355E+00 -.242E+00 -.230E-06 0.340E-03 -.246E-05
-.350E+00 0.864E+02 0.239E+01 0.349E+00 -.867E+02 -.197E+01 0.118E-01 0.321E+00 -.400E+00 0.366E-05 0.198E-03 0.833E-04
0.983E+01 -.244E+02 0.361E+02 -.101E+02 0.235E+02 -.372E+02 0.302E+00 0.938E+00 0.110E+01 -.928E-04 -.116E-02 0.327E-04
-.951E+01 0.552E+01 -.463E+02 0.941E+01 -.485E+01 0.482E+02 0.981E-01 -.653E+00 -.187E+01 0.148E-03 -.143E-02 0.596E-03
0.157E+01 0.332E+02 -.211E+00 -.153E+01 -.324E+02 -.221E+00 -.214E-01 -.817E+00 0.416E+00 -.227E-04 -.303E-03 -.989E-04
-.292E+01 0.216E+03 0.509E+02 0.292E+01 -.215E+03 -.524E+02 -.261E-02 -.136E+01 0.145E+01 0.280E-05 0.412E-03 0.140E-03
-.223E+01 0.317E+02 -.146E+01 0.211E+01 -.311E+02 0.177E+01 0.137E+00 -.624E+00 -.287E+00 0.268E-04 -.297E-03 0.147E-03
-.286E+01 0.214E+03 -.522E+02 0.285E+01 -.213E+03 0.537E+02 0.177E-01 -.109E+01 -.152E+01 -.633E-05 0.498E-03 0.113E-03
0.124E+02 -.371E+03 -.382E+02 -.155E+02 0.374E+03 0.359E+02 0.294E+01 -.202E+01 0.230E+01 0.243E-02 -.316E-02 0.231E-02
-.799E+01 -.173E+03 0.709E+01 0.103E+02 0.174E+03 0.126E+02 -.230E+01 -.110E+01 -.198E+02 -.691E-03 -.501E-02 -.141E-02
0.454E+01 -.438E+03 0.186E+01 0.172E+02 0.460E+03 0.398E+01 -.218E+02 -.219E+02 -.583E+01 -.290E-05 -.282E-02 -.418E-04
0.259E+02 0.626E+03 0.498E+02 -.496E+02 -.647E+03 -.561E+02 0.237E+02 0.208E+02 0.634E+01 -.249E-04 0.119E-02 -.232E-03
0.262E+02 0.629E+03 -.499E+02 -.501E+02 -.650E+03 0.564E+02 0.239E+02 0.210E+02 -.651E+01 -.332E-04 0.580E-03 -.197E-03
-.438E+01 -.424E+03 0.830E+01 0.270E+02 0.445E+03 -.145E+02 -.226E+02 -.209E+02 0.620E+01 -.749E-04 -.293E-02 0.605E-04
0.110E+02 -.394E+03 -.121E+03 0.457E+01 0.409E+03 0.140E+03 -.157E+02 -.152E+02 -.195E+02 -.859E-03 -.401E-02 0.130E-02
0.264E+02 0.629E+03 0.507E+02 -.502E+02 -.650E+03 -.571E+02 0.239E+02 0.210E+02 0.637E+01 -.188E-04 0.576E-03 0.203E-03
0.259E+02 0.622E+03 -.502E+02 -.497E+02 -.643E+03 0.561E+02 0.238E+02 0.203E+02 -.583E+01 -.216E-04 0.120E-02 0.221E-03
0.265E+02 -.285E+03 0.158E+02 -.455E+02 0.282E+03 0.124E+02 0.192E+02 0.372E+01 -.281E+02 0.276E-03 -.336E-02 -.458E-03
-.483E+02 -.440E+03 -.126E+02 0.701E+02 0.461E+03 0.184E+02 -.218E+02 -.217E+02 -.585E+01 0.135E-03 -.303E-02 -.232E-03
0.259E+02 0.628E+03 0.501E+02 -.495E+02 -.649E+03 -.565E+02 0.236E+02 0.212E+02 0.637E+01 -.413E-04 0.123E-02 -.234E-03
0.261E+02 0.628E+03 -.499E+02 -.499E+02 -.649E+03 0.563E+02 0.238E+02 0.210E+02 -.646E+01 -.494E-04 0.558E-03 -.200E-03
-.436E+02 -.450E+03 0.124E+02 0.653E+02 0.471E+03 -.188E+02 -.217E+02 -.214E+02 0.645E+01 0.174E-03 -.289E-02 -.158E-03
-.186E+02 -.213E+03 -.195E+02 0.184E+02 0.211E+03 0.172E+01 0.133E+00 0.157E+01 0.177E+02 0.108E-02 -.510E-02 0.136E-02
0.261E+02 0.629E+03 0.508E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.643E+01 -.529E-04 0.590E-03 0.207E-03
0.261E+02 0.625E+03 -.505E+02 -.498E+02 -.646E+03 0.565E+02 0.237E+02 0.207E+02 -.597E+01 -.472E-04 0.120E-02 0.225E-03
0.400E+02 -.853E+02 0.310E+02 -.451E+02 0.863E+02 -.354E+02 0.509E+01 -.927E+00 0.439E+01 0.951E-05 -.465E-03 -.133E-04
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.806E+00 -.468E+01 -.133E-04 0.227E-03 -.212E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.112E+03 -.359E+02 -.530E+01 0.874E+00 0.470E+01 -.222E-04 0.112E-03 0.827E-05
0.416E+02 -.869E+02 -.274E+02 -.467E+02 0.881E+02 0.317E+02 0.511E+01 -.120E+01 -.431E+01 0.583E-05 -.480E-03 -.276E-04
0.290E+02 -.100E+03 0.238E+02 -.308E+02 0.105E+03 -.297E+02 0.207E+01 -.416E+01 0.597E+01 -.210E-03 -.733E-03 0.233E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.878E+00 -.470E+01 -.213E-04 0.114E-03 -.168E-05
-.413E+02 0.110E+03 0.302E+02 0.465E+02 -.111E+03 -.349E+02 -.528E+01 0.898E+00 0.464E+01 -.255E-04 0.224E-03 0.328E-04
-.225E+02 -.128E+03 0.309E+02 0.265E+02 0.135E+03 -.319E+02 -.414E+01 -.650E+01 0.106E+01 -.752E-04 -.706E-03 -.668E-04
0.382E+02 -.836E+02 0.292E+02 -.434E+02 0.846E+02 -.335E+02 0.520E+01 -.985E+00 0.428E+01 -.100E-04 -.487E-03 -.335E-04
-.414E+02 0.111E+03 -.308E+02 0.467E+02 -.112E+03 0.355E+02 -.529E+01 0.896E+00 -.467E+01 -.185E-04 0.221E-03 -.257E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.529E+01 0.872E+00 0.470E+01 -.208E-04 0.111E-03 0.204E-05
0.332E+02 -.865E+02 -.310E+02 -.381E+02 0.876E+02 0.354E+02 0.493E+01 -.108E+01 -.433E+01 0.541E-04 -.483E-03 -.451E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 -.578E-05 0.109E-03 0.903E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.853E+00 0.465E+01 -.220E-04 0.224E-03 0.258E-04
0.944E+01 -.513E+02 -.107E+02 -.979E+01 0.445E+02 0.108E+02 0.340E+00 0.700E+01 -.209E+00 -.647E-04 0.105E-02 0.787E-04
0.516E+02 -.582E+03 -.857E+02 -.585E+02 0.595E+03 0.869E+02 0.685E+01 -.129E+02 -.115E+01 -.355E-03 -.852E-03 -.335E-03
-.219E+03 -.811E+03 -.509E+02 0.263E+03 0.827E+03 0.402E+02 -.434E+02 -.156E+02 0.108E+02 0.332E-02 -.234E-02 0.137E-02
0.118E+03 -.838E+03 0.344E+03 -.134E+03 0.853E+03 -.383E+03 0.160E+02 -.144E+02 0.387E+02 -.152E-02 -.238E-02 -.214E-02
0.324E+02 -.800E+03 -.320E+03 -.408E+02 0.814E+03 0.365E+03 0.846E+01 -.135E+02 -.446E+02 0.129E-02 -.274E-02 0.332E-02
0.201E+03 -.730E+03 -.244E+02 -.226E+03 0.737E+03 0.325E+02 0.251E+02 -.670E+01 -.802E+01 -.337E-02 -.361E-02 -.167E-02
0.112E+02 -.811E+03 -.240E+02 -.911E+01 0.858E+03 0.227E+02 -.209E+01 -.471E+02 0.143E+01 -.120E-03 0.368E-02 0.230E-03
-.243E+03 -.757E+03 0.235E+03 0.274E+03 0.765E+03 -.247E+03 -.321E+02 -.844E+01 0.121E+02 0.148E-02 -.352E-02 -.485E-02
-----------------------------------------------------------------------------------------------
-.580E+02 0.673E+02 0.333E+02 -.568E-13 0.125E-11 0.284E-13 0.580E+02 -.672E+02 -.332E+02 0.435E-03 -.443E-01 -.365E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50957 7.79178 0.68230 -0.001402 0.011740 0.005674
6.51182 9.75589 4.81886 0.001213 -0.000341 0.004629
0.76282 7.78650 2.09191 -0.010106 0.013167 0.002563
0.76560 9.71272 3.45262 -0.021801 -0.006595 -0.001139
6.59255 13.72009 4.75767 -0.030677 -0.094353 -0.087349
0.81294 13.63622 3.31878 0.065437 -0.007807 0.012272
6.52610 11.61552 0.71049 -0.009485 -0.000487 -0.023522
6.47966 5.81729 4.79283 0.000442 -0.000781 -0.006624
0.77278 11.61999 2.10768 0.006870 -0.017422 -0.034292
0.73170 5.79858 3.40126 -0.001540 0.009502 -0.001730
2.71405 16.77516 5.59612 0.084955 -0.126618 0.025466
6.51127 7.79942 6.12318 -0.001633 0.004970 -0.001232
6.51731 9.72913 10.16991 -0.004170 -0.004085 -0.004140
0.76582 7.83173 7.52155 -0.007336 -0.006965 -0.008502
0.76938 9.82175 8.79814 0.004604 -0.016660 0.024070
6.51793 13.61376 10.30658 0.028343 0.026807 -0.026414
0.78591 13.75635 8.92488 -0.012371 -0.268400 0.051711
6.52006 11.75390 6.08823 -0.002120 -0.012383 0.006963
6.48043 5.79897 10.21590 0.000775 0.013460 -0.000941
0.76982 11.82302 7.50059 -0.009801 0.014964 0.023097
0.73487 5.83005 8.82961 -0.001602 0.000626 0.009546
2.67593 7.78808 0.68095 0.010737 0.008291 0.009917
2.67868 9.78102 4.82135 0.013309 -0.009599 -0.023440
4.59076 7.79578 2.09216 0.013123 0.007316 -0.006058
4.59488 9.72298 3.45403 0.030153 -0.015875 -0.012832
2.74265 13.73997 4.71611 0.021017 -0.090912 -0.026163
4.67839 13.65845 3.33248 -0.062204 0.041783 0.056271
2.69779 11.60427 0.73662 0.021352 -0.018438 0.002873
2.64710 5.82346 4.79113 0.002374 -0.008103 -0.011105
4.62500 11.63335 2.11077 -0.002027 0.019657 0.029803
4.56333 5.80601 3.40175 0.006135 0.013084 -0.002550
2.67577 7.81369 6.11370 0.005260 -0.024566 0.020989
2.68078 9.72848 10.17901 0.014884 0.007857 -0.009174
4.58985 7.81158 7.51603 0.012801 0.007135 0.005325
4.59586 9.78961 8.80412 0.010742 -0.007157 0.018749
2.69505 13.58831 10.33642 -0.003765 0.006720 0.008014
4.58811 13.69817 8.90640 0.002251 0.011328 -0.009599
2.68393 11.78348 6.08705 0.012049 0.033780 -0.016428
2.64957 5.79721 10.21706 0.002789 -0.002904 -0.005864
4.59850 11.77368 7.49745 0.013799 0.029768 0.020769
4.56363 5.81647 8.82774 0.005515 0.002798 0.005786
4.50337 16.76321 8.10743 -0.101886 0.012331 -0.011151
2.78249 15.07791 5.61407 -0.005599 -0.009436 -0.045179
0.85577 14.93441 2.26498 -0.022315 0.006214 -0.002131
2.56434 4.52182 5.86054 -0.001600 0.001752 0.014860
0.64666 4.48939 2.34080 0.007973 0.002290 -0.001545
2.79152 14.91095 0.51690 0.004253 0.011406 0.030910
0.98139 15.27268 8.41622 -0.118697 0.366637 -0.335408
2.56292 4.49272 0.44528 0.003236 -0.007827 0.003481
0.64860 4.54603 7.73920 0.003388 0.004470 -0.006104
6.66973 14.97330 5.80551 0.155449 0.263736 0.056141
4.72399 14.96265 2.28414 -0.006175 -0.003865 -0.002393
6.39413 4.51542 5.86224 0.005537 -0.002522 0.005410
4.48019 4.49823 2.33910 0.004721 0.004101 -0.000771
6.59624 14.93814 0.48839 0.000383 0.013129 0.007138
4.54964 15.10539 8.08984 0.013252 0.035207 -0.026089
6.39548 4.49278 0.44275 0.009154 0.003908 -0.001750
4.48024 4.52753 7.74316 0.006915 0.002336 -0.004007
0.08451 15.03428 1.61811 -0.006654 0.018968 -0.022039
7.15401 4.43355 6.51512 -0.001357 -0.002761 -0.002932
1.40485 4.39868 1.68842 -0.001443 -0.000076 0.005212
2.01695 15.05084 1.15222 -0.009115 0.006585 0.010950
0.69540 15.79192 7.61690 0.285352 -0.104596 0.133364
7.15385 4.40141 1.09478 -0.003868 -0.002297 -0.005160
1.41103 4.45059 7.09089 -0.000739 0.007650 0.002683
7.20904 15.78878 5.64025 -0.119663 -0.139041 0.080328
3.93898 15.06984 1.65469 0.019390 -0.004654 -0.015582
3.32482 4.42762 6.51041 0.000936 0.011412 -0.001437
5.23876 4.40765 1.68703 -0.004771 -0.002529 0.005797
5.83141 15.06274 1.14361 0.017096 0.001012 0.004100
3.32185 4.40402 1.09710 -0.003401 -0.003907 -0.003744
5.24129 4.43870 7.09210 -0.001585 -0.003061 0.004592
3.29797 19.10439 7.17155 -0.006573 0.166270 -0.048342
3.33114 17.42950 7.08706 -0.062311 0.159345 -0.011741
5.98917 17.23530 7.76004 -0.041900 0.013954 0.026488
2.10755 17.26346 4.17076 0.007766 0.105761 0.040349
4.23345 17.17031 9.63062 0.002753 0.003451 -0.017819
1.07355 16.76466 6.21343 0.057461 -0.045955 0.081670
3.34107 20.08169 7.14535 -0.027311 -0.135030 0.052492
4.30478 17.07217 5.03233 -0.266937 -0.298673 -0.026031
-----------------------------------------------------------------------------------
total drift: 0.023061 0.020719 0.084639
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8080945864 eV
energy without entropy= -445.7276768198 energy(sigma->0) = -445.78128866
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.928 0.061 1.713
3 0.725 0.924 0.057 1.706
4 0.723 0.934 0.062 1.720
5 0.707 0.920 0.172 1.799
6 0.714 0.916 0.154 1.784
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.592 0.883 0.453 1.929
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.922 0.057 1.704
15 0.724 0.919 0.060 1.702
16 0.716 0.912 0.153 1.782
17 0.707 0.916 0.185 1.808
18 0.726 0.920 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.923 0.056 1.704
25 0.723 0.933 0.062 1.719
26 0.705 0.920 0.185 1.810
27 0.716 0.908 0.152 1.775
28 0.727 0.942 0.060 1.728
29 0.707 0.914 0.148 1.769
30 0.727 0.936 0.059 1.722
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.917 0.154 1.787
37 0.706 0.911 0.176 1.793
38 0.727 0.917 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.914 0.149 1.769
42 0.629 0.950 0.480 2.058
43 1.241 2.959 0.005 4.205
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.195
48 1.241 2.955 0.008 4.204
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.009 4.197
52 1.247 2.938 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.937 0.009 4.193
56 1.237 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
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 0.136 0.006 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.139
74 1.013 2.057 0.006 3.077
75 1.474 3.748 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.470 3.741 0.003 5.215
79 1.471 3.742 0.007 5.220
80 1.478 3.714 0.004 5.196
--------------------------------------------------
tot 61.80 110.33 5.04 177.17
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 772.742
User time (sec): 770.890
System time (sec): 1.852
Elapsed time (sec): 772.832
Maximum memory used (kb): 1604168.
Average memory used (kb): N/A
Minor page faults: 178367
Major page faults: 0
Voluntary context switches: 8267