./iterations/neb0_image08_iter23_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 13:16:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.38 18 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.348 0.662 0.517- 76 1.62 43 1.70 74 1.73 78 1.78 80 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.950- 55 1.67 7 2.35 37 2.38 17 2.38
17 0.102 0.543 0.822- 48 1.60 16 2.38 36 2.39 20 2.42
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.42
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.352 0.541 0.435- 43 1.63 6 2.37 27 2.37 38 2.40
27 0.607 0.541 0.311- 52 1.67 30 2.37 26 2.37 5 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.199- 25 2.33 7 2.36 27 2.37 28 2.37
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.37
36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.37 17 2.39
37 0.601 0.541 0.821- 56 1.64 36 2.37 16 2.38 40 2.38
38 0.351 0.464 0.561- 23 2.37 40 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.597 0.661 0.745- 77 1.60 75 1.60 56 1.66 74 1.70
43 0.351 0.595 0.518- 26 1.63 11 1.70
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.67
48 0.113 0.603 0.779- 63 0.98 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.867 0.592 0.537- 66 0.98 5 1.64
52 0.615 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 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.596 0.596 0.743- 37 1.64 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.092 0.626 0.707- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.950 0.621 0.530- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.751 0.649- 79 0.99
74 0.443 0.687 0.650- 42 1.70 11 1.73
75 0.794 0.680 0.720- 42 1.60
76 0.272 0.679 0.384- 11 1.62
77 0.544 0.680 0.881- 42 1.60
78 0.135 0.665 0.581- 11 1.78
79 0.435 0.789 0.661- 73 0.99
80 0.567 0.676 0.471- 11 1.78
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)
0.849333420 0.307816760 0.062595190
0.849909270 0.385271100 0.444464880
0.099254070 0.307536270 0.192542630
0.099287550 0.383573150 0.317501210
0.859571190 0.542679030 0.438491310
0.102998630 0.537722130 0.305516640
0.847267430 0.459045630 0.066465050
0.845657060 0.229871760 0.442230790
0.099309010 0.458679050 0.192283510
0.095395980 0.229108650 0.313678630
0.348017790 0.662398060 0.517494680
0.849840220 0.308116290 0.564987470
0.849358540 0.384542840 0.939140580
0.099534900 0.309315480 0.694516680
0.100372610 0.387762980 0.812972780
0.851143480 0.537282990 0.950438890
0.102443750 0.542791070 0.822112090
0.850940560 0.464369540 0.560240010
0.845661290 0.229126570 0.942597740
0.100638970 0.465784470 0.690335870
0.095816710 0.230279210 0.814888490
0.349337770 0.307831210 0.062729330
0.349885920 0.384792670 0.443431390
0.599387240 0.308041070 0.192497680
0.600474870 0.384043180 0.317969520
0.351781870 0.541472880 0.435034700
0.607226510 0.540825320 0.311075840
0.353514140 0.458946930 0.068506230
0.345324910 0.229542640 0.442064320
0.601962020 0.460770440 0.198708160
0.595588300 0.229549330 0.313919270
0.348881250 0.307802780 0.564771370
0.351016570 0.384686880 0.939796190
0.599267500 0.308564990 0.693497520
0.600089350 0.386658950 0.812133430
0.352986270 0.537059690 0.952573100
0.600670300 0.540605010 0.821296390
0.351410500 0.463565000 0.561237080
0.345801170 0.229135240 0.942742200
0.601384790 0.464852190 0.691173900
0.595640000 0.229873470 0.814645670
0.597407580 0.661256250 0.745222450
0.351232900 0.595233850 0.517766990
0.112846950 0.589404310 0.209322770
0.334604410 0.178040510 0.540462840
0.084296970 0.177364700 0.215947000
0.363292230 0.589295840 0.046464670
0.113203500 0.603349110 0.779209060
0.334550860 0.177617210 0.041062220
0.084707480 0.179683600 0.713990890
0.867460070 0.591787710 0.536545200
0.615099370 0.591250850 0.211243540
0.834369610 0.178473140 0.540884220
0.584762140 0.177889770 0.215920350
0.861714440 0.589938510 0.043546260
0.595677070 0.595819720 0.743171470
0.834598740 0.177610650 0.040924430
0.584477710 0.179044900 0.714395980
0.013107760 0.594082220 0.149769670
0.933525990 0.175237610 0.601119160
0.183315450 0.173847600 0.155827950
0.263258780 0.593941580 0.106549530
0.092246140 0.625626920 0.707037760
0.933592100 0.174020270 0.101063540
0.184246050 0.175902250 0.654227200
0.950073910 0.621410930 0.530227640
0.515019350 0.595033970 0.151171970
0.433617560 0.174700510 0.600741950
0.683709640 0.174291880 0.155753300
0.763462050 0.594158370 0.105055070
0.433572930 0.174144240 0.101193920
0.683825140 0.175560680 0.654371000
0.441944960 0.750634780 0.649076620
0.442931470 0.687399790 0.650498830
0.794484010 0.679714510 0.720172090
0.271611280 0.679352070 0.384119140
0.544051370 0.680444700 0.880782060
0.134593420 0.664989210 0.581329170
0.435127340 0.789422060 0.661382790
0.567040300 0.675764580 0.471402190
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)
0.84933342 0.30781676 0.06259519
0.84990927 0.38527110 0.44446488
0.09925407 0.30753627 0.19254263
0.09928755 0.38357315 0.31750121
0.85957119 0.54267903 0.43849131
0.10299863 0.53772213 0.30551664
0.84726743 0.45904563 0.06646505
0.84565706 0.22987176 0.44223079
0.09930901 0.45867905 0.19228351
0.09539598 0.22910865 0.31367863
0.34801779 0.66239806 0.51749468
0.84984022 0.30811629 0.56498747
0.84935854 0.38454284 0.93914058
0.09953490 0.30931548 0.69451668
0.10037261 0.38776298 0.81297278
0.85114348 0.53728299 0.95043889
0.10244375 0.54279107 0.82211209
0.85094056 0.46436954 0.56024001
0.84566129 0.22912657 0.94259774
0.10063897 0.46578447 0.69033587
0.09581671 0.23027921 0.81488849
0.34933777 0.30783121 0.06272933
0.34988592 0.38479267 0.44343139
0.59938724 0.30804107 0.19249768
0.60047487 0.38404318 0.31796952
0.35178187 0.54147288 0.43503470
0.60722651 0.54082532 0.31107584
0.35351414 0.45894693 0.06850623
0.34532491 0.22954264 0.44206432
0.60196202 0.46077044 0.19870816
0.59558830 0.22954933 0.31391927
0.34888125 0.30780278 0.56477137
0.35101657 0.38468688 0.93979619
0.59926750 0.30856499 0.69349752
0.60008935 0.38665895 0.81213343
0.35298627 0.53705969 0.95257310
0.60067030 0.54060501 0.82129639
0.35141050 0.46356500 0.56123708
0.34580117 0.22913524 0.94274220
0.60138479 0.46485219 0.69117390
0.59564000 0.22987347 0.81464567
0.59740758 0.66125625 0.74522245
0.35123290 0.59523385 0.51776699
0.11284695 0.58940431 0.20932277
0.33460441 0.17804051 0.54046284
0.08429697 0.17736470 0.21594700
0.36329223 0.58929584 0.04646467
0.11320350 0.60334911 0.77920906
0.33455086 0.17761721 0.04106222
0.08470748 0.17968360 0.71399089
0.86746007 0.59178771 0.53654520
0.61509937 0.59125085 0.21124354
0.83436961 0.17847314 0.54088422
0.58476214 0.17788977 0.21592035
0.86171444 0.58993851 0.04354626
0.59567707 0.59581972 0.74317147
0.83459874 0.17761065 0.04092443
0.58447771 0.17904490 0.71439598
0.01310776 0.59408222 0.14976967
0.93352599 0.17523761 0.60111916
0.18331545 0.17384760 0.15582795
0.26325878 0.59394158 0.10654953
0.09224614 0.62562692 0.70703776
0.93359210 0.17402027 0.10106354
0.18424605 0.17590225 0.65422720
0.95007391 0.62141093 0.53022764
0.51501935 0.59503397 0.15117197
0.43361756 0.17470051 0.60074195
0.68370964 0.17429188 0.15575330
0.76346205 0.59415837 0.10505507
0.43357293 0.17414424 0.10119392
0.68382514 0.17556068 0.65437100
0.44194496 0.75063478 0.64907662
0.44293147 0.68739979 0.65049883
0.79448401 0.67971451 0.72017209
0.27161128 0.67935207 0.38411914
0.54405137 0.68044470 0.88078206
0.13459342 0.66498921 0.58132917
0.43512734 0.78942206 0.66138279
0.56704030 0.67576458 0.47140219
position of ions in cartesian coordinates (Angst):
6.50852693 7.79582883 0.67836035
6.51293973 9.75745293 4.81678147
0.76059386 7.78872508 2.08663454
0.76085042 9.71445031 3.44084316
6.58697999 13.74399765 4.75204433
0.78928880 13.61845821 3.31096326
6.49269504 11.62588143 0.72029903
6.48035462 5.82177817 4.79257005
0.76101487 11.61659736 2.08382639
0.73102893 5.80245149 3.39941687
2.66689513 16.77602575 5.60822440
6.51241059 7.80341478 6.12291611
6.50871943 9.73900887 10.17771064
0.76274589 7.83378571 7.52665784
0.76916535 9.82056278 8.81039739
6.52239760 13.60733646 10.30015337
0.78503670 13.74683520 8.90944247
6.52084261 11.76071584 6.07146665
6.48038703 5.80290534 10.21517678
0.77120649 11.79655064 7.48134931
0.73425303 5.83209733 8.83115844
2.67701027 7.79619479 0.67981406
2.68121079 9.74533612 4.80558127
4.59316436 7.80150975 2.08614741
4.60149898 9.72635439 3.44591836
2.69573965 13.71345045 4.71458415
4.65323747 13.69705022 3.37120976
2.70901421 11.62338174 0.74241983
2.64625932 5.81344281 4.79076597
4.61289516 11.66956432 2.15345199
4.56405270 5.81361224 3.40202475
2.67351191 7.79547477 6.12057418
2.68987508 9.74265686 10.18481566
4.59224678 7.81477865 7.51561293
4.59854470 9.79260190 8.80130114
2.70496909 13.60168112 10.32328235
4.60299658 13.69147060 8.90060252
2.69289380 11.74033990 6.08227216
2.64990895 5.80312492 10.21674233
4.60847178 11.77293953 7.49043126
4.56444888 5.82182148 8.82852693
4.57799403 16.74710804 8.07616945
2.69153284 15.07501153 5.61117549
0.86475746 14.92737144 2.26848528
2.56410705 4.50908956 5.85713632
0.64597611 4.49197387 2.34027379
2.78394469 14.92462430 0.50354971
0.86748974 15.28054023 8.44449118
2.56369670 4.49836898 0.44500195
0.64912189 4.55070279 7.73770491
6.64743326 14.98773390 5.81467983
4.71356798 14.97413728 2.28930117
6.39385776 4.52004644 5.86170292
4.48109076 4.50527189 2.33998497
6.60340393 14.94090069 0.47192214
4.56473296 15.08984939 8.05394244
6.39561360 4.49820284 0.44350869
4.47891114 4.53452695 7.74209498
0.10044608 15.04584512 1.62309285
7.15370301 4.43810276 6.51448463
1.40476462 4.40289909 1.68874801
2.01737836 15.04228324 1.15470496
0.70689140 15.84475250 7.66235203
7.15420962 4.40727216 1.09525186
1.41189591 4.45493556 7.09003027
7.28051138 15.73797750 5.74621479
3.94664478 15.06994933 1.63828994
3.32285472 4.42450006 6.51039671
5.23933534 4.41415101 1.68793901
5.85048604 15.04777371 1.13850911
3.32251272 4.41041185 1.09666482
5.24022043 4.44628489 7.09158866
3.38666842 19.01072657 7.03421209
3.39422815 17.40922456 7.04962495
6.08821042 17.21458562 7.80469218
2.08138440 17.20540640 4.16279899
4.16912005 17.23307856 9.54526419
1.03140284 16.84164973 6.30001536
3.33442432 19.99306098 7.16757725
4.34528652 17.11454891 5.10870810
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 4216 (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) : 0.2100325E+04 (-0.1160247E+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 = 23837.96632035
-Hartree energ DENC = -38016.59392515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00099440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00224551
eigenvalues EBANDS = -531.13830706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.32468094 eV
energy without entropy = 2100.32243543 energy(sigma->0) = 2100.32393244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2240128E+04 (-0.2150667E+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 = 23837.96632035
-Hartree energ DENC = -38016.59392515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00099440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01846227
eigenvalues EBANDS = -2771.28260627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.80340151 eV
energy without entropy = -139.82186378 energy(sigma->0) = -139.80955560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3263617E+03 (-0.3229985E+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 = 23837.96632035
-Hartree energ DENC = -38016.59392515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00099440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02284004
eigenvalues EBANDS = -3097.60301023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.16510777 eV
energy without entropy = -466.14226773 energy(sigma->0) = -466.15749443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1248596E+02 (-0.1243704E+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 = 23837.96632035
-Hartree energ DENC = -38016.59392515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00099440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02532885
eigenvalues EBANDS = -3110.08648009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.65106644 eV
energy without entropy = -478.62573759 energy(sigma->0) = -478.64262349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4615293E+00 (-0.4612984E+00)
number of electron 325.9999994 magnetization
augmentation part 12.2149959 magnetization
Broyden mixing:
rms(total) = 0.42667E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44544E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38016.59392515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00099440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02540834
eigenvalues EBANDS = -3110.54792988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.11259573 eV
energy without entropy = -479.08718739 energy(sigma->0) = -479.10412628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3151077E+02 (-0.1448008E+02)
number of electron 325.9999981 magnetization
augmentation part 9.3988340 magnetization
Broyden mixing:
rms(total) = 0.26922E+01 rms(broyden)= 0.26902E+01
rms(prec ) = 0.27493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9072
0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38422.51092541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31263816
PAW double counting = 19863.68966901 -19194.71450491
entropy T*S EENTRO = 0.01957851
eigenvalues EBANDS = -2693.24648020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.60183027 eV
energy without entropy = -447.62140878 energy(sigma->0) = -447.60835644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1923291E+00 (-0.4197880E+01)
number of electron 325.9999983 magnetization
augmentation part 9.1118190 magnetization
Broyden mixing:
rms(total) = 0.13463E+01 rms(broyden)= 0.13444E+01
rms(prec ) = 0.14144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
1.1955 0.8020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38471.31348842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19545276
PAW double counting = 26769.43843426 -26100.37072054
entropy T*S EENTRO = -0.01294930
eigenvalues EBANDS = -2648.57908265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.79415935 eV
energy without entropy = -447.78121005 energy(sigma->0) = -447.78984291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.7930910E+00 (-0.7969936E+00)
number of electron 325.9999980 magnetization
augmentation part 8.9944323 magnetization
Broyden mixing:
rms(total) = 0.99392E+00 rms(broyden)= 0.99113E+00
rms(prec ) = 0.10713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
1.2841 1.2841 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38479.53355122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.82595901
PAW double counting = 30665.57840450 -29996.18437575
entropy T*S EENTRO = 0.00536262
eigenvalues EBANDS = -2642.54106211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.00106839 eV
energy without entropy = -447.00643101 energy(sigma->0) = -447.00285593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1063718E+01 (-0.9237838E+00)
number of electron 325.9999988 magnetization
augmentation part 9.4264333 magnetization
Broyden mixing:
rms(total) = 0.57025E+00 rms(broyden)= 0.56531E+00
rms(prec ) = 0.65950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1415
2.2311 0.9611 0.9611 0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38494.57084272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.09956234
PAW double counting = 32685.25594080 -32015.66635481
entropy T*S EENTRO = 0.00338605
eigenvalues EBANDS = -2627.90723666
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93735044 eV
energy without entropy = -445.94073650 energy(sigma->0) = -445.93847913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2956177E+00 (-0.4296405E+00)
number of electron 325.9999978 magnetization
augmentation part 9.0661287 magnetization
Broyden mixing:
rms(total) = 0.64720E+00 rms(broyden)= 0.64229E+00
rms(prec ) = 0.72910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
2.2649 1.0306 1.0306 0.6605 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38525.37143568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20621684
PAW double counting = 34801.69219683 -34132.35323340
entropy T*S EENTRO = 0.01547534
eigenvalues EBANDS = -2600.27038260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23296811 eV
energy without entropy = -446.24844346 energy(sigma->0) = -446.23812656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6716221E+00 (-0.1198858E+00)
number of electron 325.9999981 magnetization
augmentation part 9.1235370 magnetization
Broyden mixing:
rms(total) = 0.25071E+00 rms(broyden)= 0.25023E+00
rms(prec ) = 0.28314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
2.2754 1.2768 0.9513 0.7821 0.7821 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38529.70107332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42687438
PAW double counting = 34800.24644868 -34130.81395635
entropy T*S EENTRO = -0.04190209
eigenvalues EBANDS = -2595.52593185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56134599 eV
energy without entropy = -445.51944390 energy(sigma->0) = -445.54737863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2931815E-01 (-0.9646701E-01)
number of electron 325.9999984 magnetization
augmentation part 9.2872202 magnetization
Broyden mixing:
rms(total) = 0.29145E+00 rms(broyden)= 0.28826E+00
rms(prec ) = 0.32904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
2.3062 1.2812 0.8995 0.8995 0.6052 0.6052 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38528.69456708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41596057
PAW double counting = 34658.47060820 -33988.90756605
entropy T*S EENTRO = -0.06655883
eigenvalues EBANDS = -2596.65673551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59066414 eV
energy without entropy = -445.52410531 energy(sigma->0) = -445.56847786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.9403624E-02 (-0.8003498E-01)
number of electron 325.9999980 magnetization
augmentation part 9.1502485 magnetization
Broyden mixing:
rms(total) = 0.19731E+00 rms(broyden)= 0.19485E+00
rms(prec ) = 0.22222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
2.0779 2.0779 1.0093 0.9307 0.9307 0.3807 0.5518 0.5518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38529.57049463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56984794
PAW double counting = 34686.73711273 -34017.21867959
entropy T*S EENTRO = -0.04730760
eigenvalues EBANDS = -2595.89993392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58126052 eV
energy without entropy = -445.53395291 energy(sigma->0) = -445.56549132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2752322E-01 (-0.7560699E-01)
number of electron 325.9999985 magnetization
augmentation part 9.3006487 magnetization
Broyden mixing:
rms(total) = 0.29017E+00 rms(broyden)= 0.28810E+00
rms(prec ) = 0.33244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.5605 2.5605 0.9993 0.9993 0.8815 0.8815 0.6293 0.3925 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38529.87707077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51298790
PAW double counting = 34533.00011492 -33863.42063064
entropy T*S EENTRO = -0.06379864
eigenvalues EBANDS = -2595.60858106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60878374 eV
energy without entropy = -445.54498509 energy(sigma->0) = -445.58751752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4296462E-01 (-0.8172794E-02)
number of electron 325.9999983 magnetization
augmentation part 9.2435914 magnetization
Broyden mixing:
rms(total) = 0.82856E-01 rms(broyden)= 0.82100E-01
rms(prec ) = 0.95860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1029
2.7198 2.3069 1.2154 0.8535 0.8535 0.8338 0.8338 0.6297 0.3915 0.3915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38530.40263823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65135147
PAW double counting = 34470.34400640 -33800.75312360
entropy T*S EENTRO = -0.07823002
eigenvalues EBANDS = -2595.17537969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56581912 eV
energy without entropy = -445.48758910 energy(sigma->0) = -445.53974245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3721831E-02 (-0.2541324E-02)
number of electron 325.9999982 magnetization
augmentation part 9.2077547 magnetization
Broyden mixing:
rms(total) = 0.38056E-01 rms(broyden)= 0.36176E-01
rms(prec ) = 0.41157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
2.9672 2.4197 0.9509 0.9509 1.1281 0.8528 0.8292 0.8292 0.5638 0.3987
0.3987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38531.21483474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71646278
PAW double counting = 34499.98531301 -33830.40676775
entropy T*S EENTRO = -0.07256285
eigenvalues EBANDS = -2594.42534595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56954095 eV
energy without entropy = -445.49697811 energy(sigma->0) = -445.54535334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3447846E-02 (-0.7895481E-03)
number of electron 325.9999983 magnetization
augmentation part 9.2238992 magnetization
Broyden mixing:
rms(total) = 0.26036E-01 rms(broyden)= 0.25891E-01
rms(prec ) = 0.31105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
2.8001 2.3941 1.2177 1.2177 0.9506 0.9506 0.8721 0.8721 0.6718 0.5937
0.3981 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38531.26332192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71945831
PAW double counting = 34475.29830416 -33805.70931818
entropy T*S EENTRO = -0.07704226
eigenvalues EBANDS = -2594.38926346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57298880 eV
energy without entropy = -445.49594654 energy(sigma->0) = -445.54730804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1266250E-02 (-0.1829965E-03)
number of electron 325.9999982 magnetization
augmentation part 9.2233250 magnetization
Broyden mixing:
rms(total) = 0.23837E-01 rms(broyden)= 0.23835E-01
rms(prec ) = 0.27972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
2.6279 2.1923 2.1923 0.9399 0.9399 1.0267 1.0267 0.8054 0.7504 0.7504
0.3985 0.3985 0.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38531.30903822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72792067
PAW double counting = 34484.59918813 -33815.00937131
entropy T*S EENTRO = -0.07704921
eigenvalues EBANDS = -2594.35409966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57425505 eV
energy without entropy = -445.49720584 energy(sigma->0) = -445.54857198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1474668E-02 (-0.6146478E-04)
number of electron 325.9999982 magnetization
augmentation part 9.2149402 magnetization
Broyden mixing:
rms(total) = 0.85875E-02 rms(broyden)= 0.84373E-02
rms(prec ) = 0.10035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
2.6946 2.4458 2.4458 1.1212 1.1212 1.0316 1.0316 0.8366 0.8366 0.7033
0.6825 0.6054 0.3981 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38531.45823108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74677789
PAW double counting = 34501.14087656 -33831.56067796
entropy T*S EENTRO = -0.07592834
eigenvalues EBANDS = -2594.21674134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57572972 eV
energy without entropy = -445.49980137 energy(sigma->0) = -445.55042027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2473118E-02 (-0.2428655E-03)
number of electron 325.9999982 magnetization
augmentation part 9.2056841 magnetization
Broyden mixing:
rms(total) = 0.23999E-01 rms(broyden)= 0.23840E-01
rms(prec ) = 0.27372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
3.1455 2.7327 2.4003 1.0016 1.0016 1.1716 1.1716 0.9452 0.9452 0.7821
0.7821 0.6538 0.5736 0.3982 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38531.20491928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74574910
PAW double counting = 34492.81771797 -33823.23987400
entropy T*S EENTRO = -0.07339685
eigenvalues EBANDS = -2594.47167433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57820283 eV
energy without entropy = -445.50480598 energy(sigma->0) = -445.55373722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9205860E-03 (-0.9749867E-04)
number of electron 325.9999982 magnetization
augmentation part 9.2152493 magnetization
Broyden mixing:
rms(total) = 0.29418E-02 rms(broyden)= 0.24841E-02
rms(prec ) = 0.30774E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
3.9589 2.6709 2.4277 1.0571 1.0571 1.2148 1.2148 0.9288 0.9288 0.8548
0.7963 0.7963 0.6716 0.5731 0.3982 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38530.92043190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73141304
PAW double counting = 34476.41208969 -33806.82566895
entropy T*S EENTRO = -0.07548354
eigenvalues EBANDS = -2594.74923632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57912342 eV
energy without entropy = -445.50363988 energy(sigma->0) = -445.55396224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.7855105E-03 (-0.3533372E-04)
number of electron 325.9999982 magnetization
augmentation part 9.2157506 magnetization
Broyden mixing:
rms(total) = 0.22765E-02 rms(broyden)= 0.22689E-02
rms(prec ) = 0.25110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
5.0344 2.8038 2.3905 1.4056 1.4056 0.9776 0.9776 1.2042 0.9673 0.9673
0.8546 0.8546 0.3982 0.3982 0.6923 0.6923 0.5708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38530.86111064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73302310
PAW double counting = 34476.38638665 -33806.79832071
entropy T*S EENTRO = -0.07534340
eigenvalues EBANDS = -2594.81273849
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57990893 eV
energy without entropy = -445.50456552 energy(sigma->0) = -445.55479446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5193547E-03 (-0.9120785E-05)
number of electron 325.9999982 magnetization
augmentation part 9.2178316 magnetization
Broyden mixing:
rms(total) = 0.83380E-02 rms(broyden)= 0.83048E-02
rms(prec ) = 0.95665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
5.9977 2.7145 2.4587 1.6949 1.6949 0.9917 0.9917 0.9539 0.9539 0.9205
0.9205 0.3982 0.3982 0.8415 0.8415 0.8091 0.5696 0.6629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38530.80443448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73222372
PAW double counting = 34479.57676073 -33809.98875254
entropy T*S EENTRO = -0.07594042
eigenvalues EBANDS = -2594.86847985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58042828 eV
energy without entropy = -445.50448786 energy(sigma->0) = -445.55511481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1215733E-03 (-0.4757047E-05)
number of electron 325.9999982 magnetization
augmentation part 9.2154320 magnetization
Broyden mixing:
rms(total) = 0.10588E-02 rms(broyden)= 0.93199E-03
rms(prec ) = 0.10693E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
6.4595 2.6671 2.5869 1.9779 0.9865 0.9865 1.1998 1.1998 1.0860 1.0860
0.9160 0.9160 0.8071 0.8071 0.3982 0.3982 0.5702 0.7268 0.6654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38530.79000033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73482110
PAW double counting = 34481.46648622 -33811.87996630
entropy T*S EENTRO = -0.07540227
eigenvalues EBANDS = -2594.88468283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58054986 eV
energy without entropy = -445.50514759 energy(sigma->0) = -445.55541577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.9359451E-04 (-0.1422732E-05)
number of electron 325.9999982 magnetization
augmentation part 9.2154923 magnetization
Broyden mixing:
rms(total) = 0.13334E-02 rms(broyden)= 0.13324E-02
rms(prec ) = 0.15336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
6.8822 2.8879 2.5338 1.9829 1.4141 1.4141 0.9822 0.9822 1.0852 1.0852
0.9209 0.9209 0.3982 0.3982 0.8322 0.8322 0.8604 0.6875 0.5702 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38530.75640138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73399649
PAW double counting = 34482.02725538 -33812.44082513
entropy T*S EENTRO = -0.07542712
eigenvalues EBANDS = -2594.91743626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58064345 eV
energy without entropy = -445.50521634 energy(sigma->0) = -445.55550108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.7259715E-04 (-0.1478636E-05)
number of electron 325.9999982 magnetization
augmentation part 9.2146844 magnetization
Broyden mixing:
rms(total) = 0.12596E-02 rms(broyden)= 0.12398E-02
rms(prec ) = 0.14307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
7.1244 2.8608 2.4223 2.4223 1.4046 1.4046 0.9834 0.9834 1.1530 1.1530
0.9347 0.9347 0.3982 0.3982 0.8381 0.8381 0.8254 0.8254 0.7384 0.5701
0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38530.73250303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73432576
PAW double counting = 34482.97119168 -33813.38517365
entropy T*S EENTRO = -0.07524088
eigenvalues EBANDS = -2594.94151049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58071605 eV
energy without entropy = -445.50547516 energy(sigma->0) = -445.55563575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2223971E-04 (-0.2289218E-06)
number of electron 325.9999982 magnetization
augmentation part 9.2149111 magnetization
Broyden mixing:
rms(total) = 0.42626E-03 rms(broyden)= 0.42467E-03
rms(prec ) = 0.48136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
7.5191 2.7939 2.7939 2.6681 1.7938 1.7938 0.9899 0.9899 1.2303 1.2303
0.9296 0.9296 0.3982 0.3982 0.9127 0.9127 0.8771 0.8238 0.8238 0.5699
0.7027 0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38530.71179715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73361788
PAW double counting = 34482.49548839 -33812.90925215
entropy T*S EENTRO = -0.07531421
eigenvalues EBANDS = -2594.96167561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58073829 eV
energy without entropy = -445.50542408 energy(sigma->0) = -445.55563355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3701733E-04 (-0.3496019E-06)
number of electron 325.9999982 magnetization
augmentation part 9.2152439 magnetization
Broyden mixing:
rms(total) = 0.57714E-03 rms(broyden)= 0.57098E-03
rms(prec ) = 0.65258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
7.6500 3.5198 2.5173 2.5173 1.6995 1.6995 0.9889 0.9889 1.1555 1.1555
1.1477 0.9380 0.9380 0.9403 0.9403 0.3982 0.3982 0.7978 0.7978 0.7411
0.7411 0.5699 0.6352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38530.67271551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73255455
PAW double counting = 34481.84240121 -33812.25575091
entropy T*S EENTRO = -0.07538573
eigenvalues EBANDS = -2595.00007346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58077531 eV
energy without entropy = -445.50538957 energy(sigma->0) = -445.55564673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7869869E-05 (-0.1287343E-06)
number of electron 325.9999982 magnetization
augmentation part 9.2152439 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23837.96632035
-Hartree energ DENC = -38530.66716616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73277964
PAW double counting = 34482.03861335 -33812.45218570
entropy T*S EENTRO = -0.07531940
eigenvalues EBANDS = -2595.00569947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58078318 eV
energy without entropy = -445.50546378 energy(sigma->0) = -445.55567671
--------------------------------------------------------------------------------------------------------
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 -89.8624 2 -89.8760 3 -89.8608 4 -89.8591 5 -90.0055
6 -90.0128 7 -89.7373 8 -90.2132 9 -89.7475 10 -90.2061
11 -90.2124 12 -89.8372 13 -89.8690 14 -89.8609 15 -89.9447
16 -90.0828 17 -90.0906 18 -89.8448 19 -90.1974 20 -89.8898
21 -90.2113 22 -89.8640 23 -89.8955 24 -89.8642 25 -89.8474
26 -89.9903 27 -90.0391 28 -89.7354 29 -90.2162 30 -89.7528
31 -90.2090 32 -89.8422 33 -89.8803 34 -89.8460 35 -89.9120
36 -90.0630 37 -90.1993 38 -89.8661 39 -90.1983 40 -89.8986
41 -90.2087 42 -90.3011 43 -76.1110 44 -76.7933 45 -76.9907
46 -76.9911 47 -76.7305 48 -76.3770 49 -76.9925 50 -76.9963
51 -76.4091 52 -76.7680 53 -76.9843 54 -76.9900 55 -76.7930
56 -76.5852 57 -76.9920 58 -76.9859 59 -40.0238 60 -40.2985
61 -40.3276 62 -39.8862 63 -39.9072 64 -40.3237 65 -40.3018
66 -40.0311 67 -39.9384 68 -40.3083 69 -40.3233 70 -39.9612
71 -40.3274 72 -40.2949 73 -37.4244 74 -68.3405 75 -80.4883
76 -79.8493 77 -80.3592 78 -79.7725 79 -77.7708 80 -79.4236
E-fermi : -0.8939 XC(G=0): -5.5323 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8222 2.00000
2 -24.3345 2.00000
3 -24.2443 2.00000
4 -23.4703 2.00000
5 -23.0347 2.00000
6 -21.9730 2.00000
7 -21.7303 2.00000
8 -21.6868 2.00000
9 -21.6057 2.00000
10 -21.2013 2.00000
11 -21.1994 2.00000
12 -21.1980 2.00000
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14 -21.0302 2.00000
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17 -20.7025 2.00000
18 -20.7017 2.00000
19 -20.6014 2.00000
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21 -20.4406 2.00000
22 -20.0525 2.00000
23 -15.1107 2.00000
24 -12.3770 2.00000
25 -11.6903 2.00000
26 -11.3754 2.00000
27 -11.3044 2.00000
28 -10.9745 2.00000
29 -10.8971 2.00000
30 -10.7494 2.00000
31 -10.6010 2.00000
32 -10.4418 2.00000
33 -10.4184 2.00000
34 -10.3276 2.00000
35 -10.2949 2.00000
36 -10.2318 2.00000
37 -10.1305 2.00000
38 -10.0851 2.00000
39 -10.0646 2.00000
40 -10.0213 2.00000
41 -9.7022 2.00000
42 -9.6699 2.00000
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102 -4.7195 2.00000
103 -4.7166 2.00000
104 -4.6809 2.00000
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116 -4.1550 2.00000
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119 -4.0602 2.00000
120 -4.0413 2.00000
121 -3.9681 2.00000
122 -3.9072 2.00000
123 -3.7955 2.00000
124 -3.7679 2.00000
125 -3.6980 2.00000
126 -3.6779 2.00000
127 -3.6476 2.00000
128 -3.6108 2.00000
129 -3.5792 2.00000
130 -3.5316 2.00000
131 -3.5090 2.00000
132 -3.4844 2.00000
133 -3.4411 2.00000
134 -3.3968 2.00000
135 -3.2573 2.00000
136 -3.1955 2.00000
137 -3.1632 2.00000
138 -2.6363 2.00000
139 -2.6241 2.00000
140 -2.5616 2.00000
141 -2.4533 2.00000
142 -2.3617 2.00000
143 -2.3429 2.00000
144 -2.3179 2.00000
145 -2.3105 2.00000
146 -2.2648 2.00000
147 -2.2401 2.00000
148 -2.2224 2.00000
149 -2.1989 2.00000
150 -2.1296 2.00000
151 -2.0521 2.00000
152 -2.0147 2.00000
153 -1.9831 2.00000
154 -1.9811 2.00000
155 -1.9667 2.00000
156 -1.8733 2.00000
157 -1.7930 2.00000
158 -1.7258 2.00000
159 -1.6178 2.00000
160 -1.4581 2.00049
161 -1.0741 2.02323
162 -0.9466 1.42966
163 -0.8918 0.98217
164 -0.6174 -0.06477
165 0.2921 -0.00000
166 0.6211 -0.00000
167 0.6281 -0.00000
168 0.6852 -0.00000
169 0.6867 -0.00000
170 0.6919 -0.00000
171 0.8738 -0.00000
172 0.8980 -0.00000
173 0.9577 -0.00000
174 0.9670 -0.00000
175 1.0438 -0.00000
176 1.1724 -0.00000
177 1.2059 -0.00000
178 1.3509 -0.00000
179 1.5712 -0.00000
180 1.5920 -0.00000
181 1.6961 -0.00000
182 1.7117 -0.00000
183 2.0500 -0.00000
184 2.0630 -0.00000
185 2.1191 -0.00000
186 2.2025 -0.00000
187 2.2531 -0.00000
188 2.2792 -0.00000
189 2.3783 -0.00000
190 2.4132 -0.00000
191 2.4513 -0.00000
192 2.4635 -0.00000
193 2.5173 -0.00000
194 2.5514 -0.00000
195 2.5991 -0.00000
196 2.7797 -0.00000
197 2.7909 -0.00000
198 2.8448 -0.00000
199 2.9791 -0.00000
200 3.0767 -0.00000
201 3.1542 -0.00000
202 3.1748 -0.00000
203 3.1797 -0.00000
204 3.1954 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8210 2.00000
2 -24.3341 2.00000
3 -24.2441 2.00000
4 -23.4702 2.00000
5 -23.0338 2.00000
6 -21.9721 2.00000
7 -21.5744 2.00000
8 -21.5709 2.00000
9 -21.5409 2.00000
10 -21.5378 2.00000
11 -21.4506 2.00000
12 -21.4105 2.00000
13 -20.8827 2.00000
14 -20.8792 2.00000
15 -20.8436 2.00000
16 -20.8397 2.00000
17 -20.6998 2.00000
18 -20.6448 2.00000
19 -20.6166 2.00000
20 -20.5716 2.00000
21 -20.5605 2.00000
22 -20.0527 2.00000
23 -15.1095 2.00000
24 -11.8500 2.00000
25 -11.8409 2.00000
26 -11.2165 2.00000
27 -11.2000 2.00000
28 -10.9695 2.00000
29 -10.9610 2.00000
30 -10.8426 2.00000
31 -10.8349 2.00000
32 -10.7038 2.00000
33 -10.6694 2.00000
34 -10.5452 2.00000
35 -10.5076 2.00000
36 -10.3270 2.00000
37 -10.3164 2.00000
38 -10.2899 2.00000
39 -10.2802 2.00000
40 -9.7468 2.00000
41 -9.7045 2.00000
42 -9.6246 2.00000
43 -9.5873 2.00000
44 -9.5607 2.00000
45 -9.4436 2.00000
46 -9.4145 2.00000
47 -9.4085 2.00000
48 -9.3174 2.00000
49 -9.2893 2.00000
50 -8.6923 2.00000
51 -8.6636 2.00000
52 -8.5723 2.00000
53 -8.4801 2.00000
54 -8.4674 2.00000
55 -8.3846 2.00000
56 -8.2429 2.00000
57 -8.0572 2.00000
58 -7.7251 2.00000
59 -7.6384 2.00000
60 -7.5572 2.00000
61 -7.5473 2.00000
62 -7.4606 2.00000
63 -7.3870 2.00000
64 -7.2901 2.00000
65 -7.0720 2.00000
66 -6.8908 2.00000
67 -6.8173 2.00000
68 -6.8020 2.00000
69 -6.6834 2.00000
70 -6.6476 2.00000
71 -6.4749 2.00000
72 -6.4342 2.00000
73 -6.3503 2.00000
74 -6.3215 2.00000
75 -6.0727 2.00000
76 -6.0221 2.00000
77 -6.0071 2.00000
78 -5.9545 2.00000
79 -5.8914 2.00000
80 -5.8194 2.00000
81 -5.7966 2.00000
82 -5.6924 2.00000
83 -5.5912 2.00000
84 -5.4881 2.00000
85 -5.4792 2.00000
86 -5.4242 2.00000
87 -5.4058 2.00000
88 -5.3914 2.00000
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90 -5.3282 2.00000
91 -5.2562 2.00000
92 -5.2389 2.00000
93 -5.2053 2.00000
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95 -5.1117 2.00000
96 -5.0272 2.00000
97 -4.9970 2.00000
98 -4.9881 2.00000
99 -4.9622 2.00000
100 -4.9143 2.00000
101 -4.9052 2.00000
102 -4.8502 2.00000
103 -4.7684 2.00000
104 -4.7419 2.00000
105 -4.6696 2.00000
106 -4.6252 2.00000
107 -4.5702 2.00000
108 -4.5543 2.00000
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114 -4.3202 2.00000
115 -4.2740 2.00000
116 -4.2283 2.00000
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118 -4.1943 2.00000
119 -4.1096 2.00000
120 -4.0324 2.00000
121 -3.9986 2.00000
122 -3.9544 2.00000
123 -3.9304 2.00000
124 -3.8997 2.00000
125 -3.8366 2.00000
126 -3.8263 2.00000
127 -3.7942 2.00000
128 -3.7327 2.00000
129 -3.6678 2.00000
130 -3.6419 2.00000
131 -3.6050 2.00000
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133 -3.3744 2.00000
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135 -3.3367 2.00000
136 -3.2674 2.00000
137 -3.2522 2.00000
138 -3.2021 2.00000
139 -3.1074 2.00000
140 -3.0661 2.00000
141 -3.0571 2.00000
142 -3.0115 2.00000
143 -2.9139 2.00000
144 -2.8966 2.00000
145 -2.6064 2.00000
146 -2.5413 2.00000
147 -2.3525 2.00000
148 -2.3464 2.00000
149 -2.2382 2.00000
150 -2.2233 2.00000
151 -2.1747 2.00000
152 -2.1534 2.00000
153 -2.0662 2.00000
154 -2.0475 2.00000
155 -2.0318 2.00000
156 -1.9853 2.00000
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158 -1.8759 2.00000
159 -1.8633 2.00000
160 -1.8235 2.00000
161 -1.7714 2.00000
162 -1.6823 2.00000
163 -1.6613 2.00000
164 -0.8956 1.01436
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166 0.3865 -0.00000
167 0.8313 -0.00000
168 0.8436 -0.00000
169 1.5016 -0.00000
170 1.5563 -0.00000
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174 1.6524 -0.00000
175 1.7705 -0.00000
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203 3.6020 -0.00000
204 3.6620 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8217 2.00000
2 -24.3342 2.00000
3 -24.2438 2.00000
4 -23.4699 2.00000
5 -23.0343 2.00000
6 -21.9725 2.00000
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159 -1.5670 2.00002
160 -1.2721 2.02238
161 -1.2583 2.02718
162 -0.9699 1.59467
163 -0.8912 0.97719
164 -0.8910 0.97535
165 0.3349 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30051.74147-35793.45075 29579.60981 84.35892 65.96351 51.54832
Hartree 34452.95823-29423.59409 33501.31008 24.37063 61.63353 38.70885
E(xc) -1327.86155 -1329.42400 -1327.21888 0.30394 -0.10682 -0.15357
Local -68763.64482 60949.30364-67301.05820 -106.90395 -131.80536 -95.55510
n-local 890.26161 906.36202 908.13292 -0.85076 0.72256 3.82148
augment -22.69709 -20.29389 -24.25480 -0.34148 -0.15047 0.82554
Kinetic 4564.64460 4546.55100 4501.61872 -2.61702 3.10456 0.47875
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0408946 -19.9894029 -17.3036829 -1.6797167 -0.6384822 -0.3257359
in kB -7.6487237 -15.2270715 -13.1812049 -1.2795363 -0.4863684 -0.2481317
external PRESSURE = -12.0190001 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.875E+00 -.470E+01 -.479E-04 -.293E-03 0.863E-05
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.901E+00 0.463E+01 -.539E-04 -.124E-03 0.347E-04
-.299E+02 -.120E+03 0.243E+02 0.350E+02 0.126E+03 -.247E+02 -.499E+01 -.619E+01 0.349E+00 -.452E-04 0.642E-03 0.209E-03
0.369E+02 -.829E+02 0.313E+02 -.420E+02 0.838E+02 -.357E+02 0.512E+01 -.908E+00 0.447E+01 -.322E-04 0.471E-03 0.326E-04
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.828E+00 -.469E+01 -.629E-04 -.134E-03 -.726E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.876E+00 0.470E+01 -.228E-04 -.303E-03 0.747E-05
0.343E+02 -.845E+02 -.334E+02 -.393E+02 0.855E+02 0.380E+02 0.498E+01 -.974E+00 -.453E+01 -.817E-04 0.428E-03 0.290E-04
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.854E+00 -.470E+01 0.332E-04 -.302E-03 0.706E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.528E+01 0.848E+00 0.466E+01 -.720E-04 -.124E-03 0.442E-04
-.958E+00 -.602E+02 0.717E+01 0.120E+01 0.544E+02 -.772E+01 -.344E+00 0.630E+01 0.892E+00 0.539E-04 -.147E-02 -.412E-04
0.470E+02 -.569E+03 -.813E+02 -.527E+02 0.581E+03 0.831E+02 0.568E+01 -.120E+02 -.193E+01 0.637E-03 0.209E-03 -.103E-04
-.202E+03 -.810E+03 -.681E+02 0.246E+03 0.825E+03 0.598E+02 -.443E+02 -.155E+02 0.830E+01 -.429E-02 0.225E-02 -.291E-02
0.110E+03 -.825E+03 0.342E+03 -.126E+03 0.838E+03 -.382E+03 0.163E+02 -.126E+02 0.406E+02 0.268E-02 0.186E-02 0.486E-02
0.447E+02 -.801E+03 -.327E+03 -.577E+02 0.817E+03 0.369E+03 0.133E+02 -.163E+02 -.426E+02 -.200E-02 0.207E-02 -.705E-02
0.180E+03 -.750E+03 -.214E+02 -.204E+03 0.759E+03 0.303E+02 0.247E+02 -.881E+01 -.920E+01 0.471E-02 0.363E-02 0.229E-02
0.187E+02 -.833E+03 -.341E+02 -.211E+02 0.877E+03 0.405E+02 0.253E+01 -.448E+02 -.651E+01 0.159E-03 -.604E-02 -.462E-03
-.228E+03 -.755E+03 0.246E+03 0.256E+03 0.763E+03 -.256E+03 -.293E+02 -.806E+01 0.921E+01 -.336E-02 0.311E-02 0.908E-02
-----------------------------------------------------------------------------------------------
-.817E+02 0.624E+02 0.409E+02 -.284E-12 -.216E-11 0.142E-12 0.817E+02 -.625E+02 -.408E+02 -.210E-02 0.567E-01 0.582E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50853 7.79583 0.67836 0.001009 -0.001047 -0.001244
6.51294 9.75745 4.81678 -0.001534 -0.001096 -0.016663
0.76059 7.78873 2.08663 0.000902 -0.003491 0.004012
0.76085 9.71445 3.44084 -0.003478 -0.005922 0.019086
6.58698 13.74400 4.75204 -0.085293 -0.173194 -0.020210
0.78929 13.61846 3.31096 0.083144 0.016078 0.059386
6.49270 11.62588 0.72030 0.047237 -0.037855 -0.013513
6.48035 5.82178 4.79257 0.001716 0.002347 -0.008563
0.76101 11.61660 2.08383 0.010094 -0.007841 0.026311
0.73103 5.80245 3.39942 0.003735 0.003463 0.006928
2.66690 16.77603 5.60822 0.204710 -0.680172 0.211111
6.51241 7.80341 6.12292 0.001433 -0.004204 -0.000532
6.50872 9.73901 10.17771 0.012783 -0.017170 -0.014836
0.76275 7.83379 7.52666 0.001030 -0.012625 0.000609
0.76917 9.82056 8.81040 -0.006425 0.003482 0.026949
6.52240 13.60734 10.30015 0.086403 -0.012921 0.022571
0.78504 13.74684 8.90944 -0.008086 -0.384467 0.029988
6.52084 11.76072 6.07147 0.004393 -0.006893 -0.001709
6.48039 5.80291 10.21518 0.001683 0.004476 -0.007219
0.77121 11.79655 7.48135 0.007449 0.171083 0.097157
0.73425 5.83210 8.83116 -0.002267 0.000390 0.005950
2.67701 7.79619 0.67981 0.001944 -0.001091 -0.003363
2.68121 9.74534 4.80558 0.002894 0.068623 0.001088
4.59316 7.80151 2.08615 0.003199 -0.006582 0.005588
4.60150 9.72635 3.44592 0.000879 -0.038320 0.025779
2.69574 13.71345 4.71458 0.142976 0.213679 0.117512
4.65324 13.69705 3.37121 -0.056185 -0.000981 0.016484
2.70901 11.62338 0.74242 -0.023412 -0.021704 -0.015636
2.64626 5.81344 4.79077 0.000951 0.010612 -0.008824
4.61290 11.66956 2.15345 0.016406 -0.063267 -0.070776
4.56405 5.81361 3.40202 0.000194 0.009047 -0.000549
2.67351 7.79547 6.12057 0.005622 0.013966 -0.004680
2.68988 9.74266 10.18482 -0.014848 -0.000389 -0.011039
4.59225 7.81478 7.51561 0.000472 0.001815 0.008335
4.59854 9.79260 8.80130 0.003847 -0.005485 0.011629
2.70497 13.60168 10.32328 -0.064987 -0.031702 0.012891
4.60300 13.69147 8.90060 -0.032200 0.061733 -0.094946
2.69289 11.74034 6.08227 -0.022812 0.198916 -0.052131
2.64991 5.80312 10.21674 0.001841 0.005886 -0.007268
4.60847 11.77294 7.49043 -0.006979 -0.035873 0.011036
4.56445 5.82182 8.82853 0.002035 0.003635 0.006542
4.57799 16.74711 8.07617 -0.319378 0.146334 -0.047088
2.69153 15.07501 5.61118 0.040298 0.090364 -0.068943
0.86476 14.92737 2.26849 0.011868 0.035175 -0.034930
2.56411 4.50909 5.85714 0.002846 0.004168 0.006171
0.64598 4.49197 2.34027 0.002671 -0.000796 -0.003693
2.78394 14.92462 0.50355 0.056263 0.014696 0.021279
0.86749 15.28054 8.44449 0.108723 0.052168 0.269681
2.56370 4.49837 0.44500 0.001532 -0.002340 0.004114
0.64912 4.55070 7.73770 0.002008 -0.002367 -0.004956
6.64743 14.98773 5.81468 0.049026 -0.005595 0.076927
4.71357 14.97414 2.28930 0.056626 0.006511 -0.029643
6.39386 4.52005 5.86170 0.002986 -0.006614 0.004838
4.48109 4.50527 2.33998 0.002046 -0.000429 -0.003379
6.60340 14.94090 0.47192 -0.018275 0.002513 0.030522
4.56473 15.08985 8.05394 0.123665 0.237342 0.109782
6.39561 4.49820 0.44351 0.002215 -0.000585 0.001786
4.47891 4.53453 7.74209 0.002814 -0.005350 -0.004371
0.10045 15.04585 1.62309 -0.044448 0.011146 -0.042292
7.15370 4.43810 6.51448 0.001338 -0.003220 0.000055
1.40476 4.40290 1.68875 0.000366 -0.003986 -0.001255
2.01738 15.04228 1.15470 -0.000669 0.008508 0.002588
0.70689 15.84475 7.66235 0.088665 0.239317 -0.444549
7.15421 4.40727 1.09525 0.000339 -0.004559 -0.000653
1.41190 4.45494 7.09003 -0.000451 -0.003533 -0.000790
7.28051 15.73798 5.74621 0.021812 0.175873 -0.049324
3.94664 15.06995 1.63829 -0.038293 0.010037 0.029429
3.32285 4.42450 6.51040 0.002963 -0.001373 -0.000594
5.23934 4.41415 1.68794 0.000635 -0.001876 0.000098
5.85049 15.04777 1.13851 -0.041646 0.049294 0.026152
3.32251 4.41041 1.09666 0.000905 -0.003679 0.001727
5.24022 4.44628 7.09159 0.000819 -0.005954 -0.000726
3.38667 19.01073 7.03421 -0.101979 0.497905 0.336516
3.39423 17.40922 7.04962 -0.012075 0.162135 -0.122546
6.08821 17.21459 7.80469 -0.462547 -0.117295 0.058457
2.08138 17.20541 4.16280 0.144764 0.248605 0.206651
4.16912 17.23308 9.54526 0.259839 -0.189949 0.069826
1.03140 16.84165 6.30002 0.586479 -0.081364 -0.311353
3.33442 19.99306 7.16758 0.050099 -0.294567 -0.163543
4.34529 17.11455 5.10871 -0.907323 -0.491598 -0.295216
-----------------------------------------------------------------------------------
total drift: 0.044353 0.007374 0.086854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5807831759 eV
energy without entropy= -445.5054637801 energy(sigma->0) = -445.55567671
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.705 0.923 0.172 1.800
6 0.712 0.924 0.154 1.790
7 0.727 0.940 0.059 1.726
8 0.707 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.592 0.864 0.430 1.886
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.717 0.915 0.153 1.784
17 0.707 0.911 0.188 1.806
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.924 0.057 1.706
25 0.723 0.934 0.063 1.721
26 0.704 0.914 0.177 1.795
27 0.714 0.912 0.153 1.778
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.935 0.059 1.721
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.915 0.154 1.785
37 0.706 0.910 0.172 1.789
38 0.726 0.916 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.625 0.940 0.473 2.038
43 1.239 2.954 0.005 4.197
44 1.247 2.940 0.009 4.196
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.237 2.973 0.008 4.218
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.947 0.010 4.201
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.193
56 1.238 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.144
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 0.141 0.006 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.129 0.007 0.000 0.136
74 1.016 2.055 0.006 3.078
75 1.475 3.743 0.006 5.224
76 1.474 3.748 0.005 5.227
77 1.475 3.746 0.006 5.226
78 1.471 3.734 0.003 5.207
79 1.471 3.738 0.006 5.215
80 1.482 3.687 0.003 5.172
--------------------------------------------------
tot 61.80 110.28 5.00 177.07
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 809.856
User time (sec): 807.968
System time (sec): 1.888
Elapsed time (sec): 810.278
Maximum memory used (kb): 1579152.
Average memory used (kb): N/A
Minor page faults: 181549
Major page faults: 0
Voluntary context switches: 10954