iterations/neb0_image06_iter20_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
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 2025.07.01 02:05:39
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
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
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!!)
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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.349 0.537- 43 1.64 35 1.66 39 1.66 41 1.68
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.324 0.597 0.618- 39 1.62 99 1.63 51 1.64 94 1.64
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.840 0.539- 57 1.62 51 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.655 0.652- 97 1.65 92 1.66 82 1.68 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.543 0.219 0.651- 95 1.63 78 1.64 96 1.66 76 1.70
31 0.574 0.518 0.716- 100 1.67 95 1.73 92 1.75 101 1.88 94 2.11
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.303 0.188 0.552- 3 1.64 7 1.66
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.442 0.597- 10 1.62 7 1.66
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.563- 14 1.62 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.592- 14 1.62 3 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.926 0.540 0.679- 29 1.67 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.70
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.64 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.833 0.718 0.586- 28 1.65 24 1.68
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.579 0.656- 24 1.66 31 1.75
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.680- 117 1.00 10 1.64 31 2.11
95 0.558 0.348 0.695- 30 1.63 31 1.73
96 0.542 0.270 0.584- 110 0.98 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.165 0.646 0.626- 114 0.97 10 1.63
100 0.693 0.481 0.765- 115 0.96 31 1.67
101 0.469 0.611 0.771- 116 0.95 31 1.88
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.117 0.614 0.659- 99 0.97
115 0.781 0.525 0.769- 100 0.96
116 0.505 0.602 0.808- 101 0.95
117 0.382 0.656 0.718- 94 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.302833600 0.088293170 0.608884260
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343361420 0.348878370 0.537472770
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323554300 0.596961370 0.617904450
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342778630 0.839625400 0.539080700
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813638480 0.121834220 0.616803780
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834801740 0.353231080 0.536123010
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.813562710 0.655201130 0.651762450
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838101990 0.856161610 0.544900690
0.964499660 0.387368540 0.650812840
0.542921290 0.218870790 0.651325270
0.574439890 0.517922330 0.715795770
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302995250 0.187620860 0.552398500
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357453980 0.442207660 0.596646740
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195555580 0.406878540 0.513962190
0.263719420 0.072158670 0.356370560
0.150977440 0.072051850 0.637326400
0.010392970 0.146599630 0.336202620
0.896443800 0.230761480 0.658167580
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377040040 0.687545470 0.563318720
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374589100 0.943720190 0.591547230
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183930960 0.865182290 0.519628230
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.925955390 0.539848820 0.678803610
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783538750 0.200214150 0.555949170
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919718270 0.428801070 0.585913020
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702777290 0.436268860 0.514389410
0.755190000 0.099409530 0.359906590
0.667600370 0.097411270 0.651062370
0.504645980 0.187864810 0.338000330
0.393161250 0.148064190 0.662434110
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832878710 0.718190050 0.585660400
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886206820 0.978410250 0.593527210
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690162970 0.907346730 0.519126830
0.772605710 0.623934630 0.359856240
0.661808780 0.578601280 0.655797930
0.516571310 0.683355240 0.334295690
0.401772340 0.615588810 0.679534470
0.557920470 0.348445610 0.694898740
0.541759380 0.270297120 0.583562730
0.830137350 0.780016770 0.698918150
0.121327990 0.365901190 0.672913130
0.165360280 0.646400830 0.625770320
0.692602730 0.481239490 0.764914580
0.469212900 0.611041790 0.770998920
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.614813350 0.228462650 0.560317780
0.081420430 0.015029470 0.618973140
0.768136830 0.857839910 0.695023260
0.148268990 0.269037050 0.674500960
0.116606170 0.614077710 0.659443170
0.780891550 0.524642820 0.768646440
0.505052160 0.601609610 0.808378050
0.382443150 0.655864230 0.718139620
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
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
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 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.217E-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
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 59
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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 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 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30283360 0.08829317 0.60888426
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34336142 0.34887837 0.53747277
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32355430 0.59696137 0.61790445
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34277863 0.83962540 0.53908070
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81363848 0.12183422 0.61680378
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83480174 0.35323108 0.53612301
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81356271 0.65520113 0.65176245
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83810199 0.85616161 0.54490069
0.96449966 0.38736854 0.65081284
0.54292129 0.21887079 0.65132527
0.57443989 0.51792233 0.71579577
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30299525 0.18762086 0.55239850
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35745398 0.44220766 0.59664674
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19555558 0.40687854 0.51396219
0.26371942 0.07215867 0.35637056
0.15097744 0.07205185 0.63732640
0.01039297 0.14659963 0.33620262
0.89644380 0.23076148 0.65816758
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37704004 0.68754547 0.56331872
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37458910 0.94372019 0.59154723
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18393096 0.86518229 0.51962823
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92595539 0.53984882 0.67880361
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78353875 0.20021415 0.55594917
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91971827 0.42880107 0.58591302
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70277729 0.43626886 0.51438941
0.75519000 0.09940953 0.35990659
0.66760037 0.09741127 0.65106237
0.50464598 0.18786481 0.33800033
0.39316125 0.14806419 0.66243411
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83287871 0.71819005 0.58566040
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88620682 0.97841025 0.59352721
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69016297 0.90734673 0.51912683
0.77260571 0.62393463 0.35985624
0.66180878 0.57860128 0.65579793
0.51657131 0.68335524 0.33429569
0.40177234 0.61558881 0.67953447
0.55792047 0.34844561 0.69489874
0.54175938 0.27029712 0.58356273
0.83013735 0.78001677 0.69891815
0.12132799 0.36590119 0.67291313
0.16536028 0.64640083 0.62577032
0.69260273 0.48123949 0.76491458
0.46921290 0.61104179 0.77099892
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61481335 0.22846265 0.56031778
0.08142043 0.01502947 0.61897314
0.76813683 0.85783991 0.69502326
0.14826899 0.26903705 0.67450096
0.11660617 0.61407771 0.65944317
0.78089155 0.52464282 0.76864644
0.50505216 0.60160961 0.80837805
0.38244315 0.65586423 0.71813962
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95090751 0.86035690 14.26474560
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34582355 3.39958248 12.59174006
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15281664 5.81698262 14.47606773
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34014466 8.18157858 12.62941013
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92835371 1.18719163 14.45028158
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13457529 3.44199668 12.56011832
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.92761539 6.38448948 15.26928211
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16673398 8.34271270 12.76575900
9.39839333 3.77464301 15.24703496
5.29039878 2.13274702 15.25904000
5.59752611 5.04680092 16.76943424
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95248267 1.82823770 12.94141529
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48314597 4.30901295 13.97804890
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90555615 3.96475469 12.04094172
2.56976642 0.70313717 8.34893544
1.47117249 0.70209628 14.93107895
0.10127243 1.42851371 7.87644740
8.73523525 2.24861370 15.41933945
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67399880 6.69966307 13.19725071
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65011606 9.19591152 13.85857921
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79228213 8.43061309 12.17368389
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.02280563 5.26045965 15.90279376
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63505231 1.95095075 13.02459925
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96202913 4.17837484 13.72658274
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84808680 4.25114338 12.05095049
7.35881302 0.96867827 8.43177642
6.50531164 0.94920659 15.25288086
4.91743192 1.83061483 7.91856357
3.83108903 1.44278485 15.51929435
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11583667 6.99827367 13.72066444
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63548284 9.53394257 13.90496555
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72516883 8.84147689 12.16193725
7.52851727 6.07981869 8.43059684
6.44887653 5.63807602 15.36382405
5.03363615 6.65883213 7.83177245
3.91499825 5.99849435 15.91991611
5.43655559 3.39536553 16.27986531
5.27907676 2.63386163 13.67152090
8.08912398 7.60073301 16.37403076
1.18225876 3.56545828 15.76479348
1.61132348 6.29873654 14.66034681
6.74894263 4.68935159 17.92017401
4.57216065 5.95418674 18.06271598
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.99093802 2.22621317 13.12694565
0.79338672 0.14645197 14.50110465
7.48497108 8.35906659 16.28278253
1.44478048 2.62158311 15.80199265
1.13624783 5.98376971 15.44922356
7.60925715 5.11228752 18.00760283
4.92138986 5.86227655 18.93842227
3.72664844 6.39095093 16.82434521
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4229903E+04 (-0.2385236E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -76087.17967747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.44213042
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01491358
eigenvalues EBANDS = -1919.87929612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.90280281 eV
energy without entropy = 4229.88788923 energy(sigma->0) = 4229.89783162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4654854E+04 (-0.4557326E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -76087.17967747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.44213042
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02065181
eigenvalues EBANDS = -6574.73919591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.95135875 eV
energy without entropy = -424.97201056 energy(sigma->0) = -424.95824269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5162733E+03 (-0.5139541E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -76087.17967747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.44213042
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01908710
eigenvalues EBANDS = -7091.01089579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.22462334 eV
energy without entropy = -941.24371043 energy(sigma->0) = -941.23098570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241326E+02 (-0.1236652E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -76087.17967747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.44213042
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01924247
eigenvalues EBANDS = -7103.42431516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.63788734 eV
energy without entropy = -953.65712981 energy(sigma->0) = -953.64430149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4096903E+00 (-0.4091389E+00)
number of electron 560.0000363 magnetization
augmentation part 51.8756308 magnetization
Broyden mixing:
rms(total) = 0.80791E+01 rms(broyden)= 0.80735E+01
rms(prec ) = 0.83923E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -76087.17967747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.44213042
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01906881
eigenvalues EBANDS = -7103.83383183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.04757767 eV
energy without entropy = -954.06664648 energy(sigma->0) = -954.05393394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078582E+03 (-0.4703810E+02)
number of electron 560.0000312 magnetization
augmentation part 42.2099366 magnetization
Broyden mixing:
rms(total) = 0.37338E+01 rms(broyden)= 0.37315E+01
rms(prec ) = 0.37668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
1.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77400.73986846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.13370342
PAW double counting = 45644.86603276 -45248.12027987
entropy T*S EENTRO = 0.01167461
eigenvalues EBANDS = -5742.50263942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18938998 eV
energy without entropy = -846.20106459 energy(sigma->0) = -846.19328151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4329728E+00 (-0.1451192E+01)
number of electron 560.0000312 magnetization
augmentation part 41.5433442 magnetization
Broyden mixing:
rms(total) = 0.14550E+01 rms(broyden)= 0.14548E+01
rms(prec ) = 0.14836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
1.2709 1.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77613.15842694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.96036025
PAW double counting = 64858.33500521 -64461.19406228
entropy T*S EENTRO = 0.01160112
eigenvalues EBANDS = -5540.87288152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75641718 eV
energy without entropy = -845.76801829 energy(sigma->0) = -845.76028422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3514699E+00 (-0.9555063E-01)
number of electron 560.0000312 magnetization
augmentation part 41.7513858 magnetization
Broyden mixing:
rms(total) = 0.60182E+00 rms(broyden)= 0.60180E+00
rms(prec ) = 0.61982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
1.0810 1.0810 2.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77718.04139102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.85264369
PAW double counting = 74560.82991486 -74163.74216134
entropy T*S EENTRO = 0.01162990
eigenvalues EBANDS = -5439.47757034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.40494727 eV
energy without entropy = -845.41657717 energy(sigma->0) = -845.40882391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6926697E-01 (-0.4282803E-01)
number of electron 560.0000312 magnetization
augmentation part 41.6790870 magnetization
Broyden mixing:
rms(total) = 0.86566E-01 rms(broyden)= 0.86521E-01
rms(prec ) = 0.99641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
2.5138 1.0326 1.0326 1.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77853.53222231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.74186602
PAW double counting = 82371.72296683 -81975.18245207
entropy T*S EENTRO = 0.01166439
eigenvalues EBANDS = -5309.25949015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33568030 eV
energy without entropy = -845.34734469 energy(sigma->0) = -845.33956843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.5175863E-02 (-0.7124056E-02)
number of electron 560.0000312 magnetization
augmentation part 41.6371241 magnetization
Broyden mixing:
rms(total) = 0.57746E-01 rms(broyden)= 0.57715E-01
rms(prec ) = 0.68714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
2.5597 1.6550 1.0172 1.0172 0.7254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77881.23857271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.30048384
PAW double counting = 81951.30434427 -81554.73075437
entropy T*S EENTRO = 0.01166165
eigenvalues EBANDS = -5282.13965411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33050444 eV
energy without entropy = -845.34216609 energy(sigma->0) = -845.33439166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6462505E-02 (-0.7827583E-03)
number of electron 560.0000312 magnetization
augmentation part 41.6499618 magnetization
Broyden mixing:
rms(total) = 0.31726E-01 rms(broyden)= 0.31722E-01
rms(prec ) = 0.43645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.5005 2.2166 1.0320 1.0320 1.0120 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77897.11861937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.45192810
PAW double counting = 81746.72136685 -81350.05865476
entropy T*S EENTRO = 0.01171203
eigenvalues EBANDS = -5266.49376177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.32404193 eV
energy without entropy = -845.33575397 energy(sigma->0) = -845.32794594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5894697E-02 (-0.6960352E-03)
number of electron 560.0000312 magnetization
augmentation part 41.6493796 magnetization
Broyden mixing:
rms(total) = 0.12558E-01 rms(broyden)= 0.12545E-01
rms(prec ) = 0.24405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
2.9536 2.5074 1.1511 1.1511 0.9289 0.9270 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77918.77740409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60624858
PAW double counting = 81439.20404724 -81042.47740684
entropy T*S EENTRO = 0.01189131
eigenvalues EBANDS = -5245.04751043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31814724 eV
energy without entropy = -845.33003855 energy(sigma->0) = -845.32211101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.8035441E-03 (-0.5043700E-03)
number of electron 560.0000312 magnetization
augmentation part 41.6550591 magnetization
Broyden mixing:
rms(total) = 0.14410E-01 rms(broyden)= 0.14403E-01
rms(prec ) = 0.19748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
3.1482 2.5360 1.1431 1.1431 1.2285 1.1136 0.9134 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77937.95166815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70483288
PAW double counting = 81334.55087379 -80937.76927459
entropy T*S EENTRO = 0.01217342
eigenvalues EBANDS = -5226.02626804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31734369 eV
energy without entropy = -845.32951712 energy(sigma->0) = -845.32140150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3358989E-02 (-0.3863534E-03)
number of electron 560.0000312 magnetization
augmentation part 41.6534724 magnetization
Broyden mixing:
rms(total) = 0.99066E-02 rms(broyden)= 0.98946E-02
rms(prec ) = 0.13282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5712
3.4150 2.4950 1.9636 1.1313 1.1313 1.0659 0.9157 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77949.75075271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74242100
PAW double counting = 81388.54113034 -80991.76214585
entropy T*S EENTRO = 0.01236304
eigenvalues EBANDS = -5214.26570548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.32070268 eV
energy without entropy = -845.33306572 energy(sigma->0) = -845.32482369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4281727E-02 (-0.1123669E-03)
number of electron 560.0000312 magnetization
augmentation part 41.6513853 magnetization
Broyden mixing:
rms(total) = 0.36707E-02 rms(broyden)= 0.36638E-02
rms(prec ) = 0.60375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7445
5.0205 2.7759 2.4532 1.0849 1.0849 1.0978 1.0978 0.9085 0.9607 0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77959.78611817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77736930
PAW double counting = 81465.82423891 -81069.05229845
entropy T*S EENTRO = 0.01265616
eigenvalues EBANDS = -5204.26281914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.32498441 eV
energy without entropy = -845.33764057 energy(sigma->0) = -845.32920313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2985353E-02 (-0.5567578E-04)
number of electron 560.0000312 magnetization
augmentation part 41.6502245 magnetization
Broyden mixing:
rms(total) = 0.34038E-02 rms(broyden)= 0.34011E-02
rms(prec ) = 0.41406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7730
5.7622 2.7886 2.4915 1.0798 1.0798 1.2314 1.0562 1.0562 1.0668 0.9453
0.9453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77966.49558287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.78728024
PAW double counting = 81490.52001025 -81093.75161670
entropy T*S EENTRO = 0.01290755
eigenvalues EBANDS = -5197.56295523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.32796976 eV
energy without entropy = -845.34087731 energy(sigma->0) = -845.33227228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1305098E-02 (-0.2648323E-04)
number of electron 560.0000312 magnetization
augmentation part 41.6503545 magnetization
Broyden mixing:
rms(total) = 0.25529E-02 rms(broyden)= 0.25508E-02
rms(prec ) = 0.30095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
5.8742 2.7705 2.4820 1.4381 1.0858 1.0858 1.0449 1.0449 0.9986 0.9986
0.9146 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77967.89358369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.78442633
PAW double counting = 81482.38912112 -81085.62102125
entropy T*S EENTRO = 0.01301525
eigenvalues EBANDS = -5196.16321961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.32927486 eV
energy without entropy = -845.34229011 energy(sigma->0) = -845.33361328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.6611168E-03 (-0.1966324E-05)
number of electron 560.0000312 magnetization
augmentation part 41.6505148 magnetization
Broyden mixing:
rms(total) = 0.14874E-02 rms(broyden)= 0.14871E-02
rms(prec ) = 0.19021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8879
7.2523 3.1006 2.6215 2.4032 1.0083 1.0083 1.0936 1.0936 1.0762 1.0762
0.9875 0.9105 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77968.28157871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.78081936
PAW double counting = 81472.25688203 -81075.48836309
entropy T*S EENTRO = 0.01305046
eigenvalues EBANDS = -5195.77273301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.32993598 eV
energy without entropy = -845.34298643 energy(sigma->0) = -845.33428613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.8117124E-03 (-0.6299515E-05)
number of electron 560.0000312 magnetization
augmentation part 41.6508970 magnetization
Broyden mixing:
rms(total) = 0.66426E-03 rms(broyden)= 0.66274E-03
rms(prec ) = 0.83628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8587
7.6051 3.3772 2.6231 2.4302 1.0157 1.0157 1.1597 1.0884 1.0884 0.9657
0.9694 0.9694 0.8569 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77969.00364167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77580064
PAW double counting = 81467.61493499 -81070.84649268
entropy T*S EENTRO = 0.01313922
eigenvalues EBANDS = -5195.04647518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33074769 eV
energy without entropy = -845.34388691 energy(sigma->0) = -845.33512743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.1110497E-03 (-0.2175399E-05)
number of electron 560.0000312 magnetization
augmentation part 41.6507877 magnetization
Broyden mixing:
rms(total) = 0.61745E-03 rms(broyden)= 0.61684E-03
rms(prec ) = 0.72089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8464
7.8734 3.6413 2.7153 2.4375 1.3843 0.9622 0.9622 1.1178 1.1178 0.9802
0.9802 1.0125 1.0125 0.8683 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77969.08834814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77693438
PAW double counting = 81468.35043195 -81071.58246154
entropy T*S EENTRO = 0.01317931
eigenvalues EBANDS = -5194.96258168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33085874 eV
energy without entropy = -845.34403805 energy(sigma->0) = -845.33525184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6552773E-04 (-0.4191409E-06)
number of electron 560.0000312 magnetization
augmentation part 41.6507755 magnetization
Broyden mixing:
rms(total) = 0.49302E-03 rms(broyden)= 0.49291E-03
rms(prec ) = 0.56197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
7.9814 3.8309 2.7518 2.4588 1.8530 0.9932 0.9932 1.1925 1.1925 0.9437
0.9437 1.0506 1.0506 0.8608 0.8515 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77969.10962279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77765175
PAW double counting = 81468.34295111 -81071.57463800
entropy T*S EENTRO = 0.01320356
eigenvalues EBANDS = -5194.94245688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33092427 eV
energy without entropy = -845.34412783 energy(sigma->0) = -845.33532545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3642158E-04 (-0.3620938E-06)
number of electron 560.0000312 magnetization
augmentation part 41.6507497 magnetization
Broyden mixing:
rms(total) = 0.24807E-03 rms(broyden)= 0.24782E-03
rms(prec ) = 0.29973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9025
8.0197 4.4388 2.8503 2.5514 2.1925 1.0013 1.0013 1.3591 1.1276 1.1276
0.9991 0.9991 1.0751 1.0751 0.8885 0.8885 0.7472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77969.12721597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77821306
PAW double counting = 81469.03809870 -81072.26936050
entropy T*S EENTRO = 0.01323376
eigenvalues EBANDS = -5194.92591673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33096069 eV
energy without entropy = -845.34419445 energy(sigma->0) = -845.33537194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1308904E-04 (-0.2143611E-06)
number of electron 560.0000312 magnetization
augmentation part 41.6507225 magnetization
Broyden mixing:
rms(total) = 0.12838E-03 rms(broyden)= 0.12805E-03
rms(prec ) = 0.16698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9044
8.1442 4.8642 2.9325 2.5799 2.4005 1.4323 1.0092 1.0092 1.2156 1.2156
1.0076 1.0076 1.0566 1.0566 0.8780 0.8780 0.7957 0.7957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77969.15045740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77866214
PAW double counting = 81469.28365220 -81072.51473557
entropy T*S EENTRO = 0.01326351
eigenvalues EBANDS = -5194.90334566
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33097378 eV
energy without entropy = -845.34423729 energy(sigma->0) = -845.33539495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2122724E-05 (-0.1243089E-06)
number of electron 560.0000312 magnetization
augmentation part 41.6507225 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.44481600
-Hartree energ DENC = -77969.17684762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77876405
PAW double counting = 81469.52544368 -81072.75654574
entropy T*S EENTRO = 0.01328141
eigenvalues EBANDS = -5194.87705869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33097590 eV
energy without entropy = -845.34425731 energy(sigma->0) = -845.33540304
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.1546 2 -90.2069 3 -89.9863 4 -89.9829 5 -89.8923
6 -90.1904 7 -90.2788 8 -90.0527 9 -90.1554 10 -90.0961
11 -89.9614 12 -90.2397 13 -90.1800 14 -90.0892 15 -90.2935
16 -90.1864 17 -90.9065 18 -89.9967 19 -90.1685 20 -90.1601
21 -90.2070 22 -90.0899 23 -90.0864 24 -90.4361 25 -89.9801
26 -90.3664 27 -90.1581 28 -90.9654 29 -90.5670 30 -90.3611
31 -90.8671 32 -75.5008 33 -76.1279 34 -76.0892 35 -75.7997
36 -76.5157 37 -75.9391 38 -76.0848 39 -75.6549 40 -76.0613
41 -76.0159 42 -76.0678 43 -75.5100 44 -76.0694 45 -76.1241
46 -76.0763 47 -76.4825 48 -75.5269 49 -75.8308 50 -76.0453
51 -75.9399 52 -76.4977 53 -76.0551 54 -76.0988 55 -76.0128
56 -76.0521 57 -76.1271 58 -76.0509 59 -76.1536 60 -76.0052
61 -75.9703 62 -76.2776 63 -75.5306 64 -76.3086 65 -76.0739
66 -76.6594 67 -76.5626 68 -76.2366 69 -76.0517 70 -76.3355
71 -76.0707 72 -76.1222 73 -76.0524 74 -76.3046 75 -76.1394
76 -76.4381 77 -76.1656 78 -76.0257 79 -75.5565 80 -75.9254
81 -76.0365 82 -76.2400 83 -76.5584 84 -76.0590 85 -76.0938
86 -76.6866 87 -76.0521 88 -76.3126 89 -76.0384 90 -76.2309
91 -76.0549 92 -75.6406 93 -76.0744 94 -77.0536 95 -75.7276
96 -76.1120 97 -76.0351 98 -76.1425 99 -75.8731 100 -75.3683
101 -75.8769 102 -38.9892 103 -40.7421 104 -39.0284 105 -40.7161
106 -39.0007 107 -40.7786 108 -39.0343 109 -40.7772 110 -40.0816
111 -40.1362 112 -40.2862 113 -40.0008 114 -39.9871 115 -39.8783
116 -40.3111 117 -40.2238
E-fermi : -1.8002 XC(G=0): -6.1379 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.7247 2.00000
4 -21.5602 2.00000
5 -21.4775 2.00000
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255 -3.0383 2.00000
256 -3.0263 2.00000
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258 -3.0039 2.00000
259 -2.9594 2.00000
260 -2.9558 2.00000
261 -2.9201 2.00000
262 -2.9129 2.00000
263 -2.8957 2.00000
264 -2.8734 2.00000
265 -2.8059 2.00000
266 -2.7782 2.00000
267 -2.7397 2.00000
268 -2.7330 2.00000
269 -2.7050 2.00000
270 -2.6943 2.00000
271 -2.6629 2.00000
272 -2.6147 2.00000
273 -2.5964 2.00000
274 -2.5742 2.00000
275 -2.5325 2.00000
276 -2.5066 2.00001
277 -2.4537 2.00004
278 -2.4456 2.00005
279 -2.2527 2.00626
280 -1.9689 2.00073
281 2.6258 -0.00000
282 3.0726 -0.00000
283 3.5421 0.00000
284 3.8948 0.00000
285 4.3414 0.00000
286 4.3674 0.00000
287 4.4736 0.00000
288 4.5116 0.00000
289 4.6787 0.00000
290 4.7443 0.00000
291 4.8819 0.00000
292 5.0117 0.00000
293 5.0711 0.00000
294 5.2235 0.00000
295 5.2664 0.00000
296 5.3425 0.00000
297 5.3694 0.00000
298 5.4127 0.00000
299 5.5140 0.00000
300 5.5445 0.00000
301 5.5639 0.00000
302 5.6709 0.00000
303 5.7711 0.00000
304 5.7884 0.00000
305 5.8573 0.00000
306 5.9298 0.00000
307 6.0029 0.00000
308 6.0265 0.00000
309 6.1172 0.00000
310 6.1878 0.00000
311 6.2095 0.00000
312 6.2336 0.00000
313 6.2512 0.00000
314 6.3310 0.00000
315 6.3791 0.00000
316 6.3941 0.00000
317 6.4223 0.00000
318 6.4577 0.00000
319 6.4832 0.00000
320 6.5279 0.00000
321 6.5800 0.00000
322 6.6068 0.00000
323 6.6193 0.00000
324 6.6346 0.00000
325 6.6848 0.00000
326 6.7129 0.00000
327 6.7469 0.00000
328 6.7682 0.00000
329 6.8201 0.00000
330 6.8397 0.00000
331 6.8648 0.00000
332 6.9061 0.00000
333 6.9164 0.00000
334 6.9542 0.00000
335 6.9948 0.00000
336 7.0135 0.00000
337 7.0580 0.00000
338 7.1171 0.00000
339 7.1296 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7551 2.00000
3 -21.6494 2.00000
4 -21.6003 2.00000
5 -21.5289 2.00000
6 -21.4862 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.192 26.781 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.781 37.377 -0.003 -0.002 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.280 -0.000 0.000 7.983 -0.000 0.000
-0.001 -0.002 -0.000 4.280 -0.000 -0.000 7.983 -0.000
-0.001 -0.002 0.000 -0.000 4.280 0.000 -0.000 7.983
-0.004 -0.005 7.983 -0.000 0.000 14.898 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.897 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.898
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.198 0.007 0.074 -0.081 -0.005 -0.033
-7.077 3.881 -0.117 -0.003 -0.041 0.046 0.002 0.019
0.198 -0.117 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.007 -0.003 0.059 6.440 0.020 -0.015 -2.147 -0.009
0.074 -0.041 -0.118 0.020 5.975 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.018
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-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57464.48361 57426.31908-68926.54645 -49.67883 346.02700 -106.84762
Hartree 67549.34689 67225.77468-56805.83373 8.13743 347.18063 -45.49544
E(xc) -2609.59697 -2607.93038 -2608.99481 0.74390 -0.08746 -0.25023
Local ************************117847.70169 61.02804 -701.31698 118.11619
n-local -804.73532 -798.46121 -783.16581 -11.07629 -1.90187 -2.42760
augment 336.80441 331.91584 328.81004 0.14284 0.58686 2.58067
Kinetic 10546.98388 10467.74300 10416.47665 0.01538 7.07412 37.98450
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8929465 -33.0548009 -47.9552143 9.3124750 -2.4377149 3.6604686
in kB -15.7682116 -23.8074439 -34.5393420 6.7072322 -1.7557437 2.6364219
external PRESSURE = -24.7049992 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.938E+02 -.148E+03 -.689E+03 -.107E+03 0.170E+03 0.661E+03 0.135E+02 -.220E+02 0.282E+02 -.332E-03 0.176E-03 0.192E-02
-.942E+02 0.710E+02 -.908E+03 0.798E+02 -.974E+02 0.925E+03 0.145E+02 0.263E+02 -.172E+02 0.189E-03 0.151E-04 0.591E-03
0.125E+03 -.123E+03 -.832E+03 -.147E+03 0.135E+03 0.812E+03 0.233E+02 -.128E+02 0.170E+02 0.736E-03 -.431E-03 0.545E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.365E-04 -.853E-04 -.517E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.199E-04 -.327E-04 -.103E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.437E-04 -.688E-04 -.213E-05
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.276E-04 0.600E-04 -.734E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.146E-04 -.803E-04 -.304E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.419E-04 -.254E-04 -.124E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.261E-04 -.970E-04 0.602E-05
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.422E-04 0.515E-04 -.945E-04
-.309E+02 0.387E+02 -.282E+02 0.363E+02 -.419E+02 0.238E+02 -.553E+01 0.312E+01 0.448E+01 0.108E-03 -.466E-04 0.213E-03
0.456E+02 0.542E+02 -.953E+02 -.515E+02 -.589E+02 0.918E+02 0.579E+01 0.466E+01 0.341E+01 -.102E-03 -.388E-04 0.256E-03
0.476E+02 -.753E+02 -.145E+03 -.526E+02 0.818E+02 0.145E+03 0.501E+01 -.651E+01 0.533E+00 0.256E-05 -.109E-03 0.239E-03
-.248E+02 0.750E+02 -.162E+03 0.272E+02 -.827E+02 0.162E+03 -.235E+01 0.776E+01 -.420E+00 -.822E-04 0.532E-04 0.366E-03
0.293E+02 -.382E+01 -.198E+03 -.338E+02 0.128E+01 0.205E+03 0.423E+01 0.255E+01 -.663E+01 -.679E-04 0.110E-04 0.323E-03
-.884E+02 -.341E+02 -.154E+03 0.963E+02 0.380E+02 0.155E+03 -.769E+01 -.357E+01 -.959E+00 -.103E-03 -.601E-04 0.403E-04
-.158E+02 -.640E+01 -.192E+03 0.197E+02 0.536E+01 0.202E+03 -.326E+01 0.836E+00 -.846E+01 0.163E-03 -.108E-03 -.103E-03
0.460E+02 -.619E+02 -.189E+03 -.477E+02 0.647E+02 0.196E+03 0.125E+01 -.280E+01 -.647E+01 0.579E-04 0.141E-04 0.383E-03
-----------------------------------------------------------------------------------------------
-.946E+02 -.804E+02 0.398E+02 0.306E-12 0.000E+00 0.415E-11 0.946E+02 0.804E+02 -.399E+02 0.222E-02 -.706E-03 0.568E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.001863 0.098857 0.180639
3.60745 1.20693 7.19747 -0.070894 -0.053057 0.036627
2.95091 0.86036 14.26475 0.120965 0.063166 -0.024539
0.94443 3.87244 3.50819 -0.011846 -0.034818 0.080815
0.87618 3.72096 10.83849 0.023528 0.443873 -0.313085
3.39064 3.61268 5.35788 -0.004570 0.014160 0.025964
3.34582 3.39958 12.59174 0.068470 0.209890 0.307666
1.22142 6.14950 8.95038 -0.104648 -0.205792 0.303117
3.66488 6.08197 7.18600 -0.019305 0.004480 0.146556
3.15282 5.81698 14.47607 -0.370470 -0.312552 -1.167363
1.07195 8.73013 3.43572 0.003255 -0.001663 0.076522
0.82611 8.53496 10.86184 0.302303 -0.152108 0.028967
3.47007 8.49364 5.35472 -0.005392 -0.039626 0.021744
3.34014 8.18158 12.62941 -0.007881 -0.060610 0.000981
6.05402 1.68671 9.06180 0.021833 -0.032001 -0.102270
8.43817 0.96283 7.22206 0.076887 -0.013783 0.002425
7.92835 1.18719 14.45028 -0.185142 0.009224 0.033498
5.77992 3.59475 3.48153 0.051355 -0.015040 0.093909
5.81259 4.13731 10.80144 -0.279457 0.805230 -0.152414
8.21829 3.38571 5.37797 0.024619 0.037313 0.024074
8.13458 3.44200 12.56012 0.056476 0.025735 -0.009900
6.12592 6.61369 9.02469 -0.057067 -0.060482 0.210051
8.50051 5.89070 7.14882 0.062601 0.034820 0.126377
7.92762 6.38449 15.26928 -0.610791 -0.071122 0.114478
5.85112 8.47203 3.45956 0.037789 0.001846 0.107229
5.71534 9.01134 10.85393 0.384159 -0.648167 0.636310
8.31669 8.28469 5.30648 -0.000209 0.005336 -0.001673
8.16673 8.34271 12.76576 -0.037445 -0.064812 0.061821
9.39839 3.77464 15.24703 0.017409 0.046333 -0.017017
5.29040 2.13275 15.25904 -0.113716 0.710242 0.230764
5.59753 5.04680 16.76943 0.507625 -0.474929 -0.233120
0.66226 0.16681 2.42295 -0.010520 -0.007863 -0.021463
0.75887 0.29854 10.27441 -0.112280 0.016340 -0.103161
2.90234 2.36454 6.28998 0.000748 0.034600 -0.017869
2.95248 1.82824 12.94142 -0.038599 0.087214 0.070104
1.46938 2.63659 2.52250 0.011177 0.026841 -0.029198
1.48663 2.71351 9.72389 -0.027982 -0.174908 -0.131624
4.03951 4.78911 6.27773 0.019657 -0.099538 -0.059267
3.48315 4.30901 13.97805 -0.013614 -0.195182 -0.137524
4.49760 3.02877 4.31449 0.049821 -0.019579 -0.042649
4.33448 3.67200 11.26242 -0.495723 -0.631968 1.372669
2.13493 4.26225 4.55615 -0.062037 0.023254 -0.032631
1.90556 3.96475 12.04094 0.019603 0.013083 0.016223
2.56977 0.70314 8.34894 0.048302 -0.006204 -0.069028
1.47117 0.70210 14.93108 -0.019952 -0.011828 -0.003433
0.10127 1.42851 7.87645 -0.056885 0.019521 -0.078502
8.73524 2.24861 15.41934 0.002067 -0.011494 0.041772
0.45962 5.08884 2.57202 -0.006315 0.002828 -0.015244
0.65559 5.15467 10.10537 -0.242465 0.167330 -0.460209
2.96912 7.25033 6.28584 -0.016787 0.074037 -0.060071
3.67400 6.69966 13.19725 0.067807 0.265752 0.101720
1.58035 7.44972 2.50044 0.008706 -0.017797 -0.025129
1.36834 7.60243 9.65692 -0.025344 0.100677 -0.008225
4.07443 9.68731 6.28742 0.019856 -0.056388 -0.031039
3.65012 9.19591 13.85858 -0.049191 0.022440 0.024862
4.60886 7.90561 4.34981 0.038290 0.003472 -0.026942
4.25067 8.49844 11.33230 0.285568 0.051247 -0.273444
2.24022 9.12930 4.50392 -0.046943 0.025166 -0.027973
1.79228 8.43061 12.17368 -0.003939 -0.045569 -0.016928
2.66471 5.64461 8.39878 0.075480 0.024353 -0.113902
0.24468 6.27738 7.66230 -0.031674 0.059981 -0.118494
9.02281 5.26046 15.90279 -0.319720 0.062077 -0.047475
5.40179 9.64412 2.45033 0.005091 -0.009772 -0.030896
5.57307 0.80063 10.34514 0.082427 -0.042531 0.193839
7.93010 1.91788 6.01076 -0.029481 0.048874 -0.013004
7.63505 1.95095 13.02460 0.012521 0.023574 0.013759
6.30340 2.32626 2.53849 -0.013770 0.011765 -0.025909
6.38445 3.18246 9.61212 0.074998 -0.089144 0.119842
8.53081 4.35370 6.64493 -0.011380 -0.113080 -0.087081
8.96203 4.17837 13.72658 -0.015737 0.010011 0.048736
9.46665 3.22759 4.35691 0.079691 -0.023656 -0.053313
9.18737 3.20005 11.41404 1.164641 -0.306089 -1.815062
6.94432 3.96806 4.55966 -0.071128 0.017565 -0.039979
6.84809 4.25114 12.05095 0.025279 0.019392 0.029890
7.35881 0.96868 8.43178 -0.063452 0.017928 0.024731
6.50531 0.94921 15.25288 -0.235657 0.454331 0.110727
4.91743 1.83061 7.91856 0.039833 0.005997 0.025597
3.83109 1.44278 15.51929 0.271195 0.117370 0.038694
5.36508 4.78358 2.47861 -0.008669 0.013437 -0.053467
5.69316 5.66081 10.26478 -0.181214 0.090584 -0.382281
8.01512 6.79763 5.89224 -0.033092 0.062416 -0.049042
8.11584 6.99827 13.72066 -0.086546 -0.142938 0.251219
6.34351 7.18914 2.52059 0.009418 0.002981 -0.028845
6.28342 8.11344 9.62901 -0.011476 0.089842 -0.118034
8.63301 9.22321 6.59846 0.007599 -0.052629 -0.034917
8.63548 9.53394 13.90497 -0.010451 0.018710 0.008011
9.56397 8.15141 4.28599 0.088014 -0.021859 -0.040122
9.09184 8.09275 11.38789 -0.688709 0.330500 1.663114
7.04670 8.88143 4.49138 -0.086610 0.045608 -0.057082
6.72517 8.84148 12.16194 0.010971 0.012389 0.025060
7.52852 6.07982 8.43060 0.002637 -0.015284 -0.062052
6.44888 5.63808 15.36382 -0.233404 0.472476 1.225555
5.03364 6.65883 7.83177 -0.027040 0.016458 -0.100564
3.91500 5.99849 15.91992 1.136827 -0.747585 -0.123424
5.43656 3.39537 16.27987 -0.631866 0.670947 0.136387
5.27908 2.63386 13.67152 -0.042073 -0.040967 0.182817
8.08912 7.60073 16.37403 -0.050303 -0.103611 -0.085917
1.18226 3.56546 15.76479 -0.047512 0.012740 -0.003550
1.61132 6.29874 14.66035 -0.041003 0.120629 0.163264
6.74894 4.68935 17.92017 0.017498 -0.026039 0.295024
4.57216 5.95419 18.06272 0.446743 -1.014946 -2.775579
0.96997 1.11061 2.51920 0.001922 -0.017054 -0.003434
1.91101 2.92067 1.70578 0.006464 -0.015788 0.011656
0.89969 5.98315 2.57297 0.006874 0.002644 0.002620
2.01151 7.69841 1.66639 -0.001526 -0.010200 0.028177
5.73694 0.83651 2.53741 0.004838 -0.012679 -0.018630
6.67964 2.59178 1.68331 0.003433 -0.011155 0.013861
5.73957 5.70577 2.54378 0.014254 0.013111 0.002037
6.73312 7.44186 1.66745 0.008959 -0.016351 0.022542
5.99094 2.22621 13.12695 -0.093165 -0.011106 0.057232
0.79339 0.14645 14.50110 -0.077387 -0.033666 -0.023418
7.48497 8.35907 16.28278 0.058914 -0.051732 -0.004879
1.44478 2.62158 15.80199 0.004798 0.020705 -0.021273
1.13625 5.98377 15.44922 -0.186122 0.008126 0.094837
7.60926 5.11229 18.00760 0.179145 0.282545 -0.206664
4.92139 5.86228 18.93842 0.688467 -0.198929 1.097944
3.72665 6.39095 16.82435 -0.424098 0.043297 -0.133832
-----------------------------------------------------------------------------------
total drift: 0.044492 0.006536 0.052537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.3309758999 eV
energy without entropy= -845.3442573138 energy(sigma->0) = -845.33540304
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.622 0.993 0.527 2.142
6 0.619 0.975 0.509 2.103
7 0.600 0.907 0.455 1.962
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.979 0.499 2.103
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.625 0.990 0.519 2.135
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.914 0.438 1.967
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.436 1.932
29 0.623 0.954 0.472 2.048
30 0.618 0.942 0.465 2.025
31 0.583 0.791 0.349 1.722
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.234 2.988 0.006 4.227
40 1.235 2.990 0.006 4.230
41 1.235 2.974 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.236 3.003 0.006 4.245
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.985 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.944 0.006 4.192
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.242 2.940 0.006 4.189
77 1.231 3.005 0.005 4.241
78 1.243 2.969 0.007 4.219
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.964 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.244 2.922 0.006 4.172
93 1.231 3.007 0.005 4.242
94 1.231 2.993 0.007 4.231
95 1.227 2.959 0.004 4.189
96 1.245 2.976 0.010 4.231
97 1.244 2.948 0.011 4.203
98 1.245 2.956 0.011 4.212
99 1.245 2.964 0.011 4.220
100 1.240 2.966 0.010 4.215
101 1.247 2.916 0.010 4.172
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.155 0.006 0.000 0.161
116 0.162 0.006 0.000 0.169
117 0.133 0.006 0.000 0.139
--------------------------------------------------
tot 108.06 238.92 15.91 362.89
total amount of memory used by VASP MPI-rank0 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1042.531
User time (sec): 857.067
System time (sec): 185.464
Elapsed time (sec): 1043.254
Maximum memory used (kb): 944040.
Average memory used (kb): N/A
Minor page faults: 318000
Major page faults: 0
Voluntary context switches: 22260