./iterations/neb0_image01_iter13_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 10:54:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.348 0.658 0.521- 76 1.60 78 1.62 43 1.64 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.36 37 2.36
17 0.098 0.540 0.823- 48 1.68 16 2.34 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.66 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.68
43 0.363 0.593 0.519- 11 1.64 26 1.66
44 0.112 0.589 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.110 0.596 0.742- 63 0.96 17 1.68
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.63 37 1.66
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.018 0.622 0.738- 48 0.96
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.726 0.640- 74 1.05
74 0.471 0.685 0.633- 73 1.05 42 1.68 11 1.69
75 0.808 0.672 0.721- 42 1.62
76 0.391 0.680 0.387- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.143 0.671 0.538- 11 1.62
79 0.420 0.793 0.669- 80 1.65
80 0.579 0.796 0.566- 79 1.65
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)
0.847808600 0.306654170 0.063433320
0.848074860 0.385022080 0.444707420
0.097633430 0.306687070 0.193217560
0.098011560 0.382909060 0.318090380
0.853698960 0.540607610 0.434641000
0.103304050 0.537092370 0.308527030
0.849156570 0.457894180 0.065167700
0.844135460 0.228834120 0.441984620
0.099042490 0.458104000 0.193078850
0.094208790 0.228200710 0.314261170
0.348416840 0.657676890 0.521102840
0.847626250 0.307313740 0.564209460
0.849067020 0.383022780 0.938961400
0.097710350 0.307378180 0.693120130
0.098897940 0.385284140 0.811978800
0.849561470 0.536593340 0.949150820
0.097724040 0.539940740 0.823495440
0.849709840 0.463849710 0.562914780
0.844114630 0.228088570 0.942796320
0.098704360 0.463919010 0.692975550
0.094104550 0.228860280 0.815025800
0.347561120 0.306611560 0.063458240
0.348416510 0.384767760 0.444364550
0.597670580 0.306544340 0.192982490
0.598472120 0.382762380 0.317709790
0.355330560 0.538847360 0.433039800
0.605371750 0.536876190 0.307171720
0.348658650 0.457809740 0.065571110
0.344328750 0.228737690 0.441944210
0.599451500 0.457901350 0.192535270
0.594259620 0.228043580 0.313985390
0.347781950 0.307181770 0.564263410
0.348426180 0.382992140 0.939149530
0.597749150 0.307376240 0.693250090
0.598764770 0.385170050 0.812602430
0.347430220 0.536479750 0.949985480
0.597033960 0.538969340 0.824478960
0.349205160 0.463192600 0.563730540
0.343958030 0.228050840 0.942860630
0.599596290 0.463556510 0.692580840
0.594055430 0.228855910 0.815145800
0.603700450 0.658437200 0.740577930
0.362783680 0.593193930 0.518632740
0.111574790 0.589498180 0.212914330
0.333271650 0.177612850 0.541599420
0.083132400 0.176550510 0.216064050
0.360647270 0.588583480 0.045955140
0.110497850 0.596488810 0.742367220
0.333092340 0.176422910 0.041099420
0.083320130 0.177855980 0.715012910
0.842335950 0.595806010 0.517007950
0.613827000 0.588676530 0.210117120
0.833280410 0.177776330 0.541825600
0.583332740 0.176357910 0.215879940
0.862130330 0.589071050 0.044281310
0.591212310 0.594176410 0.742558910
0.833355290 0.176474580 0.041092450
0.583235080 0.177888180 0.715053960
0.011756410 0.593084050 0.152585180
0.932576730 0.174525600 0.602043630
0.182151570 0.173079910 0.155875900
0.261103140 0.593136400 0.106157510
0.017973050 0.621979750 0.738492700
0.932231080 0.173145860 0.101475040
0.182655980 0.174529650 0.654886690
0.939763740 0.620860230 0.518910660
0.512421960 0.592800460 0.151117370
0.432459910 0.174354800 0.601872790
0.682241140 0.172963080 0.155553840
0.762037080 0.593050860 0.104700490
0.432146170 0.172991840 0.101281550
0.682580140 0.174618700 0.654897880
0.458313820 0.725895630 0.640329910
0.471392760 0.684918730 0.633321410
0.807934310 0.672128790 0.721131620
0.390948750 0.680166320 0.386573310
0.561860900 0.681019470 0.874832450
0.143123530 0.670517140 0.537854220
0.420472260 0.793220260 0.668527130
0.578934240 0.795916080 0.566138980
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)
0.84780860 0.30665417 0.06343332
0.84807486 0.38502208 0.44470742
0.09763343 0.30668707 0.19321756
0.09801156 0.38290906 0.31809038
0.85369896 0.54060761 0.43464100
0.10330405 0.53709237 0.30852703
0.84915657 0.45789418 0.06516770
0.84413546 0.22883412 0.44198462
0.09904249 0.45810400 0.19307885
0.09420879 0.22820071 0.31426117
0.34841684 0.65767689 0.52110284
0.84762625 0.30731374 0.56420946
0.84906702 0.38302278 0.93896140
0.09771035 0.30737818 0.69312013
0.09889794 0.38528414 0.81197880
0.84956147 0.53659334 0.94915082
0.09772404 0.53994074 0.82349544
0.84970984 0.46384971 0.56291478
0.84411463 0.22808857 0.94279632
0.09870436 0.46391901 0.69297555
0.09410455 0.22886028 0.81502580
0.34756112 0.30661156 0.06345824
0.34841651 0.38476776 0.44436455
0.59767058 0.30654434 0.19298249
0.59847212 0.38276238 0.31770979
0.35533056 0.53884736 0.43303980
0.60537175 0.53687619 0.30717172
0.34865865 0.45780974 0.06557111
0.34432875 0.22873769 0.44194421
0.59945150 0.45790135 0.19253527
0.59425962 0.22804358 0.31398539
0.34778195 0.30718177 0.56426341
0.34842618 0.38299214 0.93914953
0.59774915 0.30737624 0.69325009
0.59876477 0.38517005 0.81260243
0.34743022 0.53647975 0.94998548
0.59703396 0.53896934 0.82447896
0.34920516 0.46319260 0.56373054
0.34395803 0.22805084 0.94286063
0.59959629 0.46355651 0.69258084
0.59405543 0.22885591 0.81514580
0.60370045 0.65843720 0.74057793
0.36278368 0.59319393 0.51863274
0.11157479 0.58949818 0.21291433
0.33327165 0.17761285 0.54159942
0.08313240 0.17655051 0.21606405
0.36064727 0.58858348 0.04595514
0.11049785 0.59648881 0.74236722
0.33309234 0.17642291 0.04109942
0.08332013 0.17785598 0.71501291
0.84233595 0.59580601 0.51700795
0.61382700 0.58867653 0.21011712
0.83328041 0.17777633 0.54182560
0.58333274 0.17635791 0.21587994
0.86213033 0.58907105 0.04428131
0.59121231 0.59417641 0.74255891
0.83335529 0.17647458 0.04109245
0.58323508 0.17788818 0.71505396
0.01175641 0.59308405 0.15258518
0.93257673 0.17452560 0.60204363
0.18215157 0.17307991 0.15587590
0.26110314 0.59313640 0.10615751
0.01797305 0.62197975 0.73849270
0.93223108 0.17314586 0.10147504
0.18265598 0.17452965 0.65488669
0.93976374 0.62086023 0.51891066
0.51242196 0.59280046 0.15111737
0.43245991 0.17435480 0.60187279
0.68224114 0.17296308 0.15555384
0.76203708 0.59305086 0.10470049
0.43214617 0.17299184 0.10128155
0.68258014 0.17461870 0.65489788
0.45831382 0.72589563 0.64032991
0.47139276 0.68491873 0.63332141
0.80793431 0.67212879 0.72113162
0.39094875 0.68016632 0.38657331
0.56186090 0.68101947 0.87483245
0.14312353 0.67051714 0.53785422
0.42047226 0.79322026 0.66852713
0.57893424 0.79591608 0.56613898
position of ions in cartesian coordinates (Angst):
6.49684208 7.76638484 0.68744338
6.49888246 9.75114620 4.81940993
0.74817474 7.76721807 2.09394893
0.75107239 9.69763144 3.44722815
6.54198050 13.69153645 4.71031752
0.79162927 13.60250878 3.34358764
6.50717171 11.59671958 0.70623931
6.46869444 5.79549869 4.78990224
0.75897251 11.60203352 2.09244570
0.72193138 5.77945682 3.40573001
2.66995309 16.65645645 5.64732696
6.49544472 7.78308924 6.11448461
6.50648548 9.70051153 10.17576882
0.74876418 7.78472126 7.51152306
0.75786480 9.75778319 8.79962537
6.51027450 13.58987025 10.28619422
0.74886909 13.67464717 8.92443419
6.51141147 11.74755053 6.10045383
6.46853482 5.77661674 10.21732885
0.75638138 11.74930563 7.50995621
0.72113258 5.79616122 8.83264650
2.66339562 7.76530569 0.68771345
2.66995056 9.74470524 4.81569416
4.58000942 7.76360326 2.09140142
4.58615170 9.69391659 3.44310360
2.72293361 13.64695601 4.69296490
4.63902426 13.59703376 3.32889979
2.67180610 11.59458104 0.71061117
2.63862564 5.79305648 4.78946431
4.59365679 11.59690117 2.08655478
4.55387089 5.77547732 3.40274131
2.66508786 7.77974694 6.11506928
2.67002466 9.69973554 10.17780764
4.58061151 7.78467213 7.51293147
4.58839431 9.75489372 8.80638381
2.66239252 13.58699344 10.29523964
4.57513094 13.65004530 8.93509285
2.67599406 11.73090843 6.10929443
2.63578478 5.77566118 10.21802579
4.59476633 11.74012488 7.50567863
4.55230617 5.79605055 8.83394697
4.62621692 16.67571221 8.02583558
2.78004762 15.02334811 5.62055785
0.85500877 14.92974881 2.30740795
2.55389398 4.49825856 5.86945373
0.63705189 4.47135353 2.34154229
2.76367609 14.90658293 0.49802780
0.84675607 15.10679490 8.04522658
2.55251991 4.46812190 0.44540510
0.63849049 4.50441612 7.74878081
6.45490462 15.08950217 5.60294958
4.70381768 14.90893953 2.27709386
6.38551111 4.50239889 5.87190490
4.47013712 4.46647570 2.33954704
6.60659093 14.91893123 0.47988807
4.53051905 15.04823059 8.04730397
6.38608492 4.46943051 0.44532956
4.46938874 4.50523162 7.74922568
0.09009055 15.02056527 1.65360527
7.14642874 4.42007025 6.52450335
1.39584570 4.38345642 1.68926766
2.00085947 15.02189109 1.15045654
0.13772928 15.75238354 8.00323740
7.14377999 4.38512668 1.09971139
1.39971104 4.42017282 7.09717733
7.20150352 15.72403036 5.62356974
3.92674072 15.01338301 1.63769823
3.31398354 4.41574454 6.52265191
5.22808208 4.38049756 1.68577741
5.83956635 15.01972469 1.13466643
3.31157932 4.38122594 1.09761449
5.23067987 4.42242812 7.09729860
3.51210463 18.38417790 6.93942172
3.61232986 17.34638874 6.86346878
6.19128141 17.02246816 7.81509086
2.99587937 17.22602825 4.18939547
4.30559626 17.24763530 9.48078672
1.09676992 16.98165119 5.82886602
3.22212098 20.08925495 7.24500232
4.43643097 20.15752983 6.13539532
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 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 : 1704
total energy-change (2. order) : 0.2087392E+04 (-0.1160559E+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 = 21692.32453459
-Hartree energ DENC = -35877.58571682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60901831
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00195925
eigenvalues EBANDS = -537.04524262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.39190559 eV
energy without entropy = 2087.38994634 energy(sigma->0) = 2087.39125251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2228650E+04 (-0.2141056E+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 = 21692.32453459
-Hartree energ DENC = -35877.58571682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60901831
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00656562
eigenvalues EBANDS = -2765.69980491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25805032 eV
energy without entropy = -141.26461594 energy(sigma->0) = -141.26023886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3207562E+03 (-0.3168621E+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 = 21692.32453459
-Hartree energ DENC = -35877.58571682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60901831
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02088862
eigenvalues EBANDS = -3086.42855749
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.01425714 eV
energy without entropy = -461.99336853 energy(sigma->0) = -462.00729427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1363135E+02 (-0.1345749E+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 = 21692.32453459
-Hartree energ DENC = -35877.58571682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60901831
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02762678
eigenvalues EBANDS = -3100.05316805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.64560586 eV
energy without entropy = -475.61797909 energy(sigma->0) = -475.63639694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.4624557E+00 (-0.4621362E+00)
number of electron 325.9999777 magnetization
augmentation part 12.3512626 magnetization
Broyden mixing:
rms(total) = 0.43329E+01 rms(broyden)= 0.43298E+01
rms(prec ) = 0.45395E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -35877.58571682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60901831
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02815648
eigenvalues EBANDS = -3100.51509405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.10806157 eV
energy without entropy = -476.07990508 energy(sigma->0) = -476.09867607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1899805E+02 (-0.1995737E+02)
number of electron 325.9999811 magnetization
augmentation part 7.8734085 magnetization
Broyden mixing:
rms(total) = 0.41076E+01 rms(broyden)= 0.41057E+01
rms(prec ) = 0.45070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5387
0.5387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36261.63250794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.96163562
PAW double counting = 19939.32508618 -19270.94258391
entropy T*S EENTRO = 0.02227314
eigenvalues EBANDS = -2718.05031908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.11000720 eV
energy without entropy = -457.13228034 energy(sigma->0) = -457.11743158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.6559012E+01 (-0.4246258E+01)
number of electron 325.9999812 magnetization
augmentation part 9.4185447 magnetization
Broyden mixing:
rms(total) = 0.20043E+01 rms(broyden)= 0.20018E+01
rms(prec ) = 0.21030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
1.1523 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36304.43953406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.34039210
PAW double counting = 23548.92107447 -22878.49268638
entropy T*S EENTRO = -0.03027948
eigenvalues EBANDS = -2669.05637061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.55099515 eV
energy without entropy = -450.52071567 energy(sigma->0) = -450.54090199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4564847E+01 (-0.8124719E+00)
number of electron 325.9999811 magnetization
augmentation part 9.5140202 magnetization
Broyden mixing:
rms(total) = 0.11469E+01 rms(broyden)= 0.11468E+01
rms(prec ) = 0.12463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
0.4239 0.9386 2.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36348.88586652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90503135
PAW double counting = 28973.16646242 -28303.50982451
entropy T*S EENTRO = -0.02593317
eigenvalues EBANDS = -2623.84242699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98614861 eV
energy without entropy = -445.96021544 energy(sigma->0) = -445.97750422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2540628E+00 (-0.1628457E+01)
number of electron 325.9999792 magnetization
augmentation part 8.9112715 magnetization
Broyden mixing:
rms(total) = 0.96593E+00 rms(broyden)= 0.95822E+00
rms(prec ) = 0.10008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
2.0089 0.9649 0.3968 0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36386.23070252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35858804
PAW double counting = 34705.82320255 -34037.25647806
entropy T*S EENTRO = 0.03012505
eigenvalues EBANDS = -2592.17135524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24021137 eV
energy without entropy = -446.27033642 energy(sigma->0) = -446.25025305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4557165E+00 (-0.1522232E+00)
number of electron 325.9999795 magnetization
augmentation part 8.8899535 magnetization
Broyden mixing:
rms(total) = 0.86180E+00 rms(broyden)= 0.86149E+00
rms(prec ) = 0.90101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
1.8285 0.9675 0.4316 0.7628 0.7628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36386.51653422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51621959
PAW double counting = 34848.14714020 -34179.38900146
entropy T*S EENTRO = 0.02486408
eigenvalues EBANDS = -2591.77359182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78449484 eV
energy without entropy = -445.80935891 energy(sigma->0) = -445.79278286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8958576E+00 (-0.7059565E-01)
number of electron 325.9999796 magnetization
augmentation part 8.9408023 magnetization
Broyden mixing:
rms(total) = 0.61529E+00 rms(broyden)= 0.61521E+00
rms(prec ) = 0.65463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
1.9960 1.9960 1.0870 0.4401 0.8833 0.6342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36380.15816048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.87229162
PAW double counting = 34083.74154222 -33414.41364463
entropy T*S EENTRO = 0.00332744
eigenvalues EBANDS = -2597.14040224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88863725 eV
energy without entropy = -444.89196470 energy(sigma->0) = -444.88974640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7559099E+00 (-0.1306283E+01)
number of electron 325.9999815 magnetization
augmentation part 9.7274497 magnetization
Broyden mixing:
rms(total) = 0.13744E+01 rms(broyden)= 0.13642E+01
rms(prec ) = 0.14984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
2.2804 1.1614 1.1614 0.8238 0.8238 0.4212 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36389.06807030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77801002
PAW double counting = 33742.02972716 -33072.10341840
entropy T*S EENTRO = -0.00703465
eigenvalues EBANDS = -2589.48016982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64454719 eV
energy without entropy = -445.63751254 energy(sigma->0) = -445.64220231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1402836E+01 (-0.6536706E-01)
number of electron 325.9999797 magnetization
augmentation part 9.0658809 magnetization
Broyden mixing:
rms(total) = 0.25697E+00 rms(broyden)= 0.22363E+00
rms(prec ) = 0.25011E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9820
2.3754 1.2142 1.2142 0.8273 0.7532 0.7532 0.4332 0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36388.95708754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78647436
PAW double counting = 34483.91531503 -33814.26048573
entropy T*S EENTRO = -0.01687403
eigenvalues EBANDS = -2588.91546183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24171093 eV
energy without entropy = -444.22483690 energy(sigma->0) = -444.23608626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1360221E+00 (-0.1639787E-01)
number of electron 325.9999800 magnetization
augmentation part 9.1259385 magnetization
Broyden mixing:
rms(total) = 0.85972E-01 rms(broyden)= 0.85788E-01
rms(prec ) = 0.91643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9636
2.3695 1.1811 1.1811 0.9231 0.9231 0.7840 0.5816 0.4252 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36393.33599447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84111397
PAW double counting = 34628.10474949 -33958.48841316
entropy T*S EENTRO = -0.02628458
eigenvalues EBANDS = -2584.67931309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37773303 eV
energy without entropy = -444.35144845 energy(sigma->0) = -444.36897151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3525675E-02 (-0.1179708E-02)
number of electron 325.9999799 magnetization
augmentation part 9.1015719 magnetization
Broyden mixing:
rms(total) = 0.10806E+00 rms(broyden)= 0.10780E+00
rms(prec ) = 0.12161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
2.3777 1.6045 1.1309 1.1309 1.0993 0.7206 0.7206 0.7275 0.4312 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36394.84609484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91993939
PAW double counting = 34697.94525529 -34028.33323267
entropy T*S EENTRO = -0.02758003
eigenvalues EBANDS = -2583.24595465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38125871 eV
energy without entropy = -444.35367868 energy(sigma->0) = -444.37206537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.7765691E-02 (-0.4764481E-02)
number of electron 325.9999800 magnetization
augmentation part 9.1359733 magnetization
Broyden mixing:
rms(total) = 0.32898E-01 rms(broyden)= 0.31818E-01
rms(prec ) = 0.34819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
2.5433 2.5433 1.0537 1.0537 1.2139 1.0630 0.7202 0.7202 0.4313 0.6215
0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36398.29807921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01100710
PAW double counting = 34762.53980950 -34092.92661401
entropy T*S EENTRO = -0.02113546
eigenvalues EBANDS = -2579.88488972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37349302 eV
energy without entropy = -444.35235756 energy(sigma->0) = -444.36644786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8838238E-02 (-0.7594679E-03)
number of electron 325.9999801 magnetization
augmentation part 9.1508247 magnetization
Broyden mixing:
rms(total) = 0.25669E-01 rms(broyden)= 0.24985E-01
rms(prec ) = 0.27362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
2.6629 2.4238 1.1974 1.1974 0.9924 0.9924 0.7268 0.7268 0.7358 0.7358
0.4311 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36402.70746061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11288577
PAW double counting = 34827.45967629 -34157.85740737
entropy T*S EENTRO = -0.01885551
eigenvalues EBANDS = -2575.57757863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38233126 eV
energy without entropy = -444.36347575 energy(sigma->0) = -444.37604609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1631245E-02 (-0.1894452E-03)
number of electron 325.9999800 magnetization
augmentation part 9.1437192 magnetization
Broyden mixing:
rms(total) = 0.12266E-01 rms(broyden)= 0.12259E-01
rms(prec ) = 0.13407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
2.7352 2.3112 1.0687 1.0687 1.2368 1.2368 0.8288 0.8288 0.6887 0.6887
0.4313 0.2929 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36403.87086455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16197871
PAW double counting = 34855.51422148 -34185.92388736
entropy T*S EENTRO = -0.01886429
eigenvalues EBANDS = -2574.45295529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38396250 eV
energy without entropy = -444.36509821 energy(sigma->0) = -444.37767440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7629423E-03 (-0.1168098E-03)
number of electron 325.9999800 magnetization
augmentation part 9.1403776 magnetization
Broyden mixing:
rms(total) = 0.10083E-01 rms(broyden)= 0.10063E-01
rms(prec ) = 0.10849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
2.7095 2.0431 2.0431 1.1811 1.1811 1.0124 0.7827 0.7827 0.7188 0.7188
0.7286 0.7286 0.4311 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36404.46165679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17688309
PAW double counting = 34860.36202068 -34190.77925027
entropy T*S EENTRO = -0.01910832
eigenvalues EBANDS = -2573.87002264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38472544 eV
energy without entropy = -444.36561713 energy(sigma->0) = -444.37835601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1062722E-02 (-0.4935743E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1419850 magnetization
Broyden mixing:
rms(total) = 0.65042E-02 rms(broyden)= 0.65028E-02
rms(prec ) = 0.73990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
2.6187 2.2383 2.2383 1.4480 1.1227 1.1227 0.8996 0.8996 0.9686 0.7024
0.7024 0.4311 0.6654 0.6654 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36405.14221289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18396237
PAW double counting = 34850.70066947 -34181.11762919
entropy T*S EENTRO = -0.01900238
eigenvalues EBANDS = -2573.19798435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38578817 eV
energy without entropy = -444.36678579 energy(sigma->0) = -444.37945404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1107269E-02 (-0.3002021E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1448266 magnetization
Broyden mixing:
rms(total) = 0.50830E-02 rms(broyden)= 0.50641E-02
rms(prec ) = 0.63232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
2.8463 2.5983 1.8792 1.8792 1.1002 1.1002 0.8887 0.8887 0.9880 0.8463
0.8463 0.7100 0.7100 0.4311 0.6506 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36405.75446262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18637125
PAW double counting = 34831.94170445 -34162.35335786
entropy T*S EENTRO = -0.01878281
eigenvalues EBANDS = -2572.59477665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38689544 eV
energy without entropy = -444.36811262 energy(sigma->0) = -444.38063450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8724260E-03 (-0.1992036E-04)
number of electron 325.9999801 magnetization
augmentation part 9.1468714 magnetization
Broyden mixing:
rms(total) = 0.10067E-01 rms(broyden)= 0.10056E-01
rms(prec ) = 0.11364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
3.1942 2.4745 1.9045 1.9045 1.1217 1.1217 0.9291 0.9291 1.1318 1.1318
0.7060 0.7060 0.4311 0.8787 0.8068 0.6609 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36406.19854903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18777852
PAW double counting = 34820.58491717 -34150.99244102
entropy T*S EENTRO = -0.01868404
eigenvalues EBANDS = -2572.15719825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38776786 eV
energy without entropy = -444.36908382 energy(sigma->0) = -444.38153985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7051388E-03 (-0.1104849E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1415740 magnetization
Broyden mixing:
rms(total) = 0.27573E-02 rms(broyden)= 0.25018E-02
rms(prec ) = 0.28871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
3.3103 2.5873 2.0685 2.0685 1.3177 1.3177 1.1162 1.1162 0.9213 0.9213
0.8821 0.8821 0.7051 0.7051 0.4311 0.7381 0.6598 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36406.61372101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19376081
PAW double counting = 34821.66878912 -34152.07720833
entropy T*S EENTRO = -0.01910183
eigenvalues EBANDS = -2571.74740057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38847300 eV
energy without entropy = -444.36937117 energy(sigma->0) = -444.38210572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4311477E-03 (-0.6245884E-05)
number of electron 325.9999800 magnetization
augmentation part 9.1410472 magnetization
Broyden mixing:
rms(total) = 0.30105E-02 rms(broyden)= 0.29950E-02
rms(prec ) = 0.33316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
4.1318 2.7193 2.2556 1.9227 1.9227 1.0995 1.0995 1.0919 1.0919 0.9454
0.9454 0.9444 0.7060 0.7060 0.7982 0.7982 0.4311 0.6542 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36406.78810351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19309926
PAW double counting = 34821.92814685 -34152.33632302
entropy T*S EENTRO = -0.01919078
eigenvalues EBANDS = -2571.57294175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38890415 eV
energy without entropy = -444.36971337 energy(sigma->0) = -444.38250722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.2714063E-03 (-0.3289237E-05)
number of electron 325.9999800 magnetization
augmentation part 9.1413685 magnetization
Broyden mixing:
rms(total) = 0.22865E-02 rms(broyden)= 0.22864E-02
rms(prec ) = 0.25343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
4.8933 2.7593 2.4385 1.9314 1.9314 1.2302 1.2302 1.1126 1.1126 0.9336
0.9336 0.2929 0.4311 0.7057 0.7057 0.8959 0.8959 0.7975 0.7975 0.6521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36407.03489029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19363044
PAW double counting = 34820.55976483 -34150.96743718
entropy T*S EENTRO = -0.01916367
eigenvalues EBANDS = -2571.32748848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38917555 eV
energy without entropy = -444.37001189 energy(sigma->0) = -444.38278767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.7375415E-04 (-0.1542447E-05)
number of electron 325.9999800 magnetization
augmentation part 9.1422224 magnetization
Broyden mixing:
rms(total) = 0.62716E-03 rms(broyden)= 0.60377E-03
rms(prec ) = 0.66887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
5.9670 2.9248 2.5309 1.9763 1.9763 1.2861 1.2861 1.0821 1.0821 0.9397
0.9397 1.1280 1.1280 0.2929 0.4311 0.7059 0.7059 0.6529 0.7946 0.7946
0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36407.12963986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19380776
PAW double counting = 34820.59005626 -34150.99715088
entropy T*S EENTRO = -0.01907642
eigenvalues EBANDS = -2571.23365497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38924931 eV
energy without entropy = -444.37017289 energy(sigma->0) = -444.38289050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4958041E-04 (-0.4132960E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1426928 magnetization
Broyden mixing:
rms(total) = 0.73642E-03 rms(broyden)= 0.72452E-03
rms(prec ) = 0.80594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
6.5946 2.6143 2.6143 2.0468 1.7317 1.7317 1.3631 1.3631 1.1029 1.1029
0.9325 0.9325 0.2929 0.4311 1.0873 0.7055 0.7055 0.6529 0.8578 0.8578
0.7927 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36407.17449851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19334071
PAW double counting = 34821.89678040 -34152.30386559
entropy T*S EENTRO = -0.01903557
eigenvalues EBANDS = -2571.18842914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38929889 eV
energy without entropy = -444.37026332 energy(sigma->0) = -444.38295370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1541016E-04 (-0.4372161E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1423942 magnetization
Broyden mixing:
rms(total) = 0.31219E-03 rms(broyden)= 0.30768E-03
rms(prec ) = 0.33288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
6.6990 2.7255 2.7255 1.8196 1.8196 1.7050 1.3614 1.3614 1.1017 1.1017
0.9316 0.9316 1.0847 0.2929 0.4311 0.8268 0.7898 0.7898 0.6544 0.7051
0.7051 0.7480 0.7480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36407.20123847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19413908
PAW double counting = 34822.49979263 -34152.90736831
entropy T*S EENTRO = -0.01906712
eigenvalues EBANDS = -2571.16198091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38931430 eV
energy without entropy = -444.37024718 energy(sigma->0) = -444.38295859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7411090E-05 (-0.1251669E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1423942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21692.32453459
-Hartree energ DENC = -36407.20388318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19437753
PAW double counting = 34822.74088535 -34153.14857590
entropy T*S EENTRO = -0.01907970
eigenvalues EBANDS = -2571.15945462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38932171 eV
energy without entropy = -444.37024201 energy(sigma->0) = -444.38296181
--------------------------------------------------------------------------------------------------------
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 -89.6120 2 -89.6618 3 -89.6131 4 -89.6263 5 -89.7457
6 -89.7687 7 -89.4847 8 -89.9562 9 -89.4930 10 -89.9481
11 -90.5504 12 -89.5876 13 -89.6280 14 -89.5889 15 -89.6656
16 -89.7428 17 -89.7580 18 -89.6003 19 -89.9466 20 -89.6081
21 -89.9555 22 -89.6107 23 -89.6681 24 -89.6121 25 -89.6241
26 -89.8912 27 -89.7247 28 -89.4669 29 -89.9578 30 -89.4691
31 -89.9495 32 -89.5900 33 -89.6269 34 -89.5913 35 -89.6727
36 -89.7100 37 -89.8834 38 -89.6299 39 -89.9464 40 -89.6300
41 -89.9558 42 -90.5051 43 -76.5128 44 -76.6125 45 -76.7467
46 -76.7522 47 -76.5339 48 -76.2205 49 -76.7517 50 -76.7479
51 -76.3061 52 -76.5613 53 -76.7451 54 -76.7495 55 -76.5626
56 -76.5166 57 -76.7512 58 -76.7453 59 -39.8202 60 -40.0491
61 -40.0841 62 -39.7487 63 -40.3521 64 -40.0803 65 -40.0545
66 -40.1754 67 -39.7292 68 -40.0545 69 -40.0795 70 -39.7141
71 -40.0831 72 -40.0500 73 -38.5826 74 -68.4612 75 -80.8416
76 -80.5846 77 -80.5808 78 -80.9074 79 -79.8710 80 -79.6222
E-fermi : -0.5878 XC(G=0): -5.5681 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2110 2.00000
2 -25.1583 2.00000
3 -24.6054 2.00000
4 -24.5915 2.00000
5 -23.9516 2.00000
6 -21.4875 2.00000
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21 -20.4530 2.00000
22 -20.2242 2.00000
23 -16.5038 2.00000
24 -12.1393 2.00000
25 -11.4666 2.00000
26 -11.1461 2.00000
27 -11.0634 2.00000
28 -10.7425 2.00000
29 -10.7361 2.00000
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31 -10.4266 2.00000
32 -10.2278 2.00000
33 -10.2162 2.00000
34 -10.1043 2.00000
35 -10.0886 2.00000
36 -10.0006 2.00000
37 -9.9961 2.00000
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120 -3.9803 2.00000
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130 -3.3874 2.00000
131 -3.3286 2.00000
132 -3.2917 2.00000
133 -3.2531 2.00000
134 -3.2337 2.00000
135 -3.2083 2.00000
136 -2.9747 2.00000
137 -2.9319 2.00000
138 -2.5238 2.00000
139 -2.4436 2.00000
140 -2.4136 2.00000
141 -2.3324 2.00000
142 -2.2490 2.00000
143 -2.2421 2.00000
144 -2.1674 2.00000
145 -2.1122 2.00000
146 -2.1074 2.00000
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148 -2.0738 2.00000
149 -2.0264 2.00000
150 -2.0166 2.00000
151 -1.9970 2.00000
152 -1.9376 2.00000
153 -1.8813 2.00000
154 -1.8568 2.00000
155 -1.7405 2.00000
156 -1.7230 2.00000
157 -1.5742 2.00000
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159 -1.4393 2.00000
160 -1.2244 2.00006
161 -1.0307 2.00753
162 -0.7690 2.02473
163 -0.5165 0.43645
164 -0.4536 0.10108
165 0.5248 -0.00000
166 0.8520 -0.00000
167 0.8579 -0.00000
168 0.9212 -0.00000
169 0.9243 -0.00000
170 0.9299 -0.00000
171 1.1003 -0.00000
172 1.1288 -0.00000
173 1.1594 -0.00000
174 1.2155 -0.00000
175 1.2677 -0.00000
176 1.4305 -0.00000
177 1.4459 -0.00000
178 1.5930 -0.00000
179 1.7500 -0.00000
180 1.7868 -0.00000
181 1.9133 -0.00000
182 1.9182 -0.00000
183 2.2893 -0.00000
184 2.2947 -0.00000
185 2.3661 -0.00000
186 2.4469 -0.00000
187 2.4513 -0.00000
188 2.4875 -0.00000
189 2.6132 -0.00000
190 2.6625 -0.00000
191 2.6748 -0.00000
192 2.7019 -0.00000
193 2.7384 -0.00000
194 2.7464 -0.00000
195 2.7609 -0.00000
196 3.0298 -0.00000
197 3.0384 -0.00000
198 3.1092 -0.00000
199 3.2010 -0.00000
200 3.3821 -0.00000
201 3.3962 -0.00000
202 3.4037 -0.00000
203 3.4216 -0.00000
204 3.4284 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2084 2.00000
2 -25.1596 2.00000
3 -24.6050 2.00000
4 -24.5909 2.00000
5 -23.9508 2.00000
6 -21.3300 2.00000
7 -21.3283 2.00000
8 -21.2971 2.00000
9 -21.2954 2.00000
10 -21.2092 2.00000
11 -21.1876 2.00000
12 -20.8933 2.00000
13 -20.6356 2.00000
14 -20.6332 2.00000
15 -20.6256 2.00000
16 -20.5950 2.00000
17 -20.5927 2.00000
18 -20.5927 2.00000
19 -20.5049 2.00000
20 -20.4837 2.00000
21 -20.3971 2.00000
22 -20.3633 2.00000
23 -16.5034 2.00000
24 -11.6133 2.00000
25 -11.6041 2.00000
26 -11.0089 2.00000
27 -10.9701 2.00000
28 -10.7869 2.00000
29 -10.7178 2.00000
30 -10.6090 2.00000
31 -10.5941 2.00000
32 -10.5508 2.00000
33 -10.4207 2.00000
34 -10.3596 2.00000
35 -10.2896 2.00000
36 -10.1461 2.00000
37 -10.0868 2.00000
38 -10.0580 2.00000
39 -10.0200 2.00000
40 -9.5991 2.00000
41 -9.5760 2.00000
42 -9.4554 2.00000
43 -9.3906 2.00000
44 -9.3250 2.00000
45 -9.2612 2.00000
46 -9.1657 2.00000
47 -9.1633 2.00000
48 -9.1033 2.00000
49 -9.0668 2.00000
50 -8.5858 2.00000
51 -8.4844 2.00000
52 -8.4291 2.00000
53 -8.2334 2.00000
54 -8.2294 2.00000
55 -8.1430 2.00000
56 -8.0724 2.00000
57 -7.9556 2.00000
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60 -7.3797 2.00000
61 -7.3355 2.00000
62 -7.3033 2.00000
63 -7.2875 2.00000
64 -7.1979 2.00000
65 -7.1618 2.00000
66 -7.1002 2.00000
67 -6.9708 2.00000
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69 -6.8561 2.00000
70 -6.6455 2.00000
71 -6.5355 2.00000
72 -6.4470 2.00000
73 -6.4276 2.00000
74 -6.3753 2.00000
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78 -5.8419 2.00000
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80 -5.7566 2.00000
81 -5.7524 2.00000
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85 -5.5916 2.00000
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90 -5.2322 2.00000
91 -5.2256 2.00000
92 -5.1902 2.00000
93 -5.1460 2.00000
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95 -5.0935 2.00000
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100 -4.8347 2.00000
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103 -4.7432 2.00000
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105 -4.6754 2.00000
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121 -3.9895 2.00000
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125 -3.7575 2.00000
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128 -3.6494 2.00000
129 -3.6074 2.00000
130 -3.5694 2.00000
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136 -3.1124 2.00000
137 -3.0389 2.00000
138 -3.0355 2.00000
139 -2.8826 2.00000
140 -2.8672 2.00000
141 -2.8573 2.00000
142 -2.8059 2.00000
143 -2.6919 2.00000
144 -2.6458 2.00000
145 -2.5251 2.00000
146 -2.4816 2.00000
147 -2.4180 2.00000
148 -2.2480 2.00000
149 -2.1502 2.00000
150 -2.1073 2.00000
151 -2.1044 2.00000
152 -2.0068 2.00000
153 -1.9913 2.00000
154 -1.9570 2.00000
155 -1.9425 2.00000
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160 -1.6418 2.00000
161 -1.6262 2.00000
162 -1.4865 2.00000
163 -1.4759 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.1576 2.00000
3 -24.6051 2.00000
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5 -23.9514 2.00000
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161 -1.0212 2.00899
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27699.79116-33085.83974 27078.30749 44.52000 -44.06643 -151.08725
Hartree 32110.38676-26813.35483 31110.37050 41.67208 -46.85054 -97.86990
E(xc) -1327.70860 -1329.27513 -1327.16957 0.02497 0.03155 -0.19750
Local -64052.10304 55619.71857-62421.63367 -96.52684 91.68675 225.17592
n-local 898.51153 906.30141 908.12557 -1.23478 0.23776 -0.06027
augment -27.50136 -17.25101 -25.01255 0.38881 0.19229 5.34649
Kinetic 4551.42392 4554.74449 4511.89758 10.17001 -1.07400 17.52200
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6429644 -20.3995843 -20.5579878 -0.9857490 0.1573785 -1.1705063
in kB -2.0132972 -15.5395301 -15.6601951 -0.7509014 0.1198842 -0.8916416
external PRESSURE = -11.0710074 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.431E+02 -.116E+03 0.166E+02 0.491E+02 0.121E+03 -.163E+02 -.601E+01 -.542E+01 -.322E+00 -.165E-03 0.434E-03 0.129E-03
0.380E+02 -.820E+02 0.298E+02 -.432E+02 0.829E+02 -.341E+02 0.515E+01 -.947E+00 0.437E+01 -.189E-04 0.481E-03 -.977E-05
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.526E+01 0.807E+00 -.467E+01 -.241E-04 -.214E-03 -.153E-04
-.415E+02 0.109E+03 0.312E+02 0.467E+02 -.109E+03 -.359E+02 -.528E+01 0.836E+00 0.470E+01 -.686E-04 -.385E-03 0.397E-05
0.346E+02 -.844E+02 -.328E+02 -.395E+02 0.853E+02 0.372E+02 0.502E+01 -.911E+00 -.440E+01 -.108E-03 0.434E-03 0.264E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.109E+03 0.357E+02 -.529E+01 0.843E+00 -.469E+01 -.268E-04 -.396E-03 -.300E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.526E+01 0.807E+00 0.465E+01 0.391E-04 -.224E-03 0.766E-05
0.106E+02 -.139E+03 -.785E+01 -.112E+02 0.145E+03 0.833E+01 0.617E+00 -.659E+01 -.474E+00 0.199E-03 0.174E-02 -.894E-04
0.522E+01 -.489E+03 -.284E+01 -.448E+01 0.486E+03 0.224E+01 -.871E+00 0.228E+01 0.485E+00 0.325E-03 0.526E-02 -.136E-03
-.207E+03 -.744E+03 -.517E+02 0.248E+03 0.757E+03 0.452E+02 -.411E+02 -.126E+02 0.649E+01 -.109E-02 0.422E-02 -.909E-03
-.515E+02 -.770E+03 0.322E+03 0.615E+02 0.788E+03 -.366E+03 -.991E+01 -.180E+02 0.432E+02 0.994E-03 0.442E-02 0.143E-02
0.507E+02 -.776E+03 -.325E+03 -.607E+02 0.794E+03 0.368E+03 0.992E+01 -.179E+02 -.434E+02 -.374E-03 0.448E-02 -.141E-02
0.205E+03 -.742E+03 0.550E+02 -.246E+03 0.754E+03 -.493E+02 0.410E+02 -.120E+02 -.568E+01 0.896E-03 0.376E-02 0.948E-03
0.193E+03 -.700E+03 -.188E+03 -.204E+03 0.705E+03 0.199E+03 0.115E+02 -.590E+01 -.106E+02 0.925E-02 0.262E-02 -.732E-02
-.203E+03 -.681E+03 0.204E+03 0.215E+03 0.684E+03 -.214E+03 -.116E+02 -.297E+01 0.106E+02 -.779E-02 0.169E-02 0.711E-02
-----------------------------------------------------------------------------------------------
-.778E+02 -.192E+01 0.218E+01 -.853E-13 0.796E-12 -.398E-12 0.778E+02 0.183E+01 -.220E+01 0.116E-02 0.381E-01 -.516E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49684 7.76638 0.68744 -0.000225 -0.000022 -0.005442
6.49888 9.75115 4.81941 0.000753 -0.003735 0.005679
0.74817 7.76722 2.09395 0.001040 -0.000822 0.006268
0.75107 9.69763 3.44723 -0.002210 -0.001628 -0.003565
6.54198 13.69154 4.71032 -0.010047 0.080408 0.060027
0.79163 13.60251 3.34359 0.000862 -0.007767 0.011366
6.50717 11.59672 0.70624 -0.000522 -0.000974 -0.009496
6.46869 5.79550 4.78990 0.003509 0.000899 0.000827
0.75897 11.60203 2.09245 0.000829 0.004820 0.002614
0.72193 5.77946 3.40573 0.000180 -0.000651 -0.002063
2.66995 16.65646 5.64733 -0.163953 -0.307399 -0.126037
6.49544 7.78309 6.11448 0.001949 -0.002558 -0.005511
6.50649 9.70051 10.17577 -0.000606 -0.000930 0.006588
0.74876 7.78472 7.51152 0.001754 -0.002687 0.003177
0.75786 9.75778 8.79963 0.000306 -0.009922 -0.001743
6.51027 13.58987 10.28619 -0.048416 0.013194 0.023824
0.74887 13.67465 8.92443 0.033431 0.651158 -0.411704
6.51141 11.74755 6.10045 -0.002797 0.003950 -0.002157
6.46853 5.77662 10.21733 0.001017 0.000111 -0.002105
0.75638 11.74931 7.50996 -0.005398 -0.006735 0.009237
0.72113 5.79616 8.83265 0.001805 -0.001685 -0.002759
2.66340 7.76531 0.68771 -0.000339 -0.000876 -0.006903
2.66995 9.74471 4.81569 -0.003636 0.001341 0.007738
4.58001 7.76360 2.09140 0.001479 -0.001663 0.005936
4.58615 9.69392 3.44310 -0.001085 -0.002152 0.000641
2.72293 13.64696 4.69296 0.019010 0.187060 0.111635
4.63902 13.59703 3.32890 -0.008436 -0.003768 -0.000227
2.67181 11.59458 0.71061 0.000075 0.000393 -0.003439
2.63863 5.79306 4.78946 0.001578 0.001647 0.001803
4.59366 11.59690 2.08655 0.005442 -0.005360 -0.008208
4.55387 5.77548 3.40274 0.001329 0.003028 -0.000659
2.66509 7.77975 6.11507 0.001785 -0.001512 -0.008058
2.67002 9.69974 10.17781 -0.000854 0.001018 0.009119
4.58061 7.78467 7.51293 0.000081 -0.000685 0.006738
4.58839 9.75489 8.80638 -0.000652 0.001682 -0.008659
2.66239 13.58699 10.29524 0.020057 0.019602 0.022013
4.57513 13.65005 8.93509 -0.017252 0.113504 -0.085293
2.67599 11.73091 6.10929 -0.001460 0.019643 -0.002099
2.63578 5.77566 10.21803 0.002341 -0.000515 -0.002152
4.59477 11.74012 7.50568 0.002214 0.008611 0.019747
4.55231 5.79605 8.83395 -0.000872 -0.001114 -0.000971
4.62622 16.67571 8.02584 0.245408 -0.193297 0.136004
2.78005 15.02335 5.62056 0.063199 0.108901 -0.101871
0.85501 14.92975 2.30741 -0.014291 0.008077 -0.015171
2.55389 4.49826 5.86945 0.007036 0.001995 0.004255
0.63705 4.47135 2.34154 0.005571 -0.000023 -0.005850
2.76368 14.90658 0.49803 -0.015456 -0.012483 0.013625
0.84676 15.10679 8.04523 0.733872 -1.167419 0.329521
2.55252 4.46812 0.44541 0.004337 0.000112 0.004079
0.63849 4.50442 7.74878 0.005378 0.000192 -0.004291
6.45490 15.08950 5.60295 0.025167 -0.040158 -0.050351
4.70382 14.90894 2.27709 -0.025283 0.008165 -0.004112
6.38551 4.50240 5.87190 0.005863 0.000866 0.003347
4.47014 4.46648 2.33955 0.004950 0.004058 -0.002704
6.60659 14.91893 0.47989 -0.019846 0.000428 0.025281
4.53052 15.04823 8.04730 -0.007695 -0.043006 0.055953
6.38608 4.46943 0.44533 0.004625 0.002195 0.003727
4.46939 4.50523 7.74923 0.006258 -0.000905 -0.004468
0.09009 15.02057 1.65361 0.008065 -0.001367 0.008823
7.14643 4.42007 6.52450 -0.003543 -0.001853 -0.005725
1.39585 4.38346 1.68927 -0.002985 -0.000332 0.002863
2.00086 15.02189 1.15046 0.020574 -0.002105 -0.019823
0.13773 15.75238 8.00324 -0.742781 0.516462 0.061646
7.14378 4.38513 1.09971 -0.002223 -0.000912 -0.005755
1.39971 4.42017 7.09718 -0.002514 -0.001914 0.003168
7.20150 15.72403 5.62357 -0.024977 -0.031899 -0.018304
3.92674 15.01338 1.63770 0.017726 -0.002282 0.022065
3.31398 4.41574 6.52265 -0.001340 -0.000278 -0.005150
5.22808 4.38050 1.68578 -0.002923 0.000557 0.006282
5.83957 15.01972 1.13467 0.020457 0.005128 -0.021288
3.31158 4.38123 1.09761 -0.002747 -0.000618 -0.003046
5.23068 4.42243 7.09730 -0.002280 -0.002608 0.004277
3.51210 18.38418 6.93942 0.012734 -0.053202 0.005031
3.61233 17.34639 6.86347 -0.129490 0.007880 -0.113688
6.19128 17.02247 7.81509 -0.058336 0.009187 0.009846
2.99588 17.22603 4.18940 0.057256 -0.024764 0.094713
4.30560 17.24764 9.48079 -0.013867 0.030786 0.031137
1.09677 16.98165 5.82887 -0.042910 0.053163 -0.027037
3.22212 20.08925 7.24500 0.141683 0.011418 -0.141569
4.43643 20.15753 6.13540 -0.108738 0.064945 0.108831
-----------------------------------------------------------------------------------
total drift: -0.012526 -0.055088 -0.021448
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3893217103 eV
energy without entropy= -444.3702420055 energy(sigma->0) = -444.38296181
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.162 1.790
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.627 0.949 0.479 2.055
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.924 0.061 1.708
16 0.709 0.930 0.152 1.791
17 0.704 0.915 0.153 1.772
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.056 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.915 0.162 1.781
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.916 0.164 1.783
38 0.724 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.955 0.485 2.069
43 1.236 2.968 0.005 4.209
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.243 2.944 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.939 0.010 4.193
52 1.247 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.932 0.009 4.189
56 1.235 2.974 0.005 4.214
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.153 0.006 0.000 0.160
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.143 0.004 0.000 0.148
74 0.959 2.266 0.008 3.233
75 1.472 3.753 0.005 5.230
76 1.474 3.749 0.006 5.229
77 1.474 3.751 0.006 5.231
78 1.472 3.755 0.005 5.232
79 1.503 3.556 0.004 5.062
80 1.505 3.543 0.003 5.052
--------------------------------------------------
tot 61.82 110.37 4.99 177.17
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 818.172
User time (sec): 816.368
System time (sec): 1.804
Elapsed time (sec): 818.480
Maximum memory used (kb): 1581404.
Average memory used (kb): N/A
Minor page faults: 175949
Major page faults: 0
Voluntary context switches: 10167