iterations/neb0_image05_iter82_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 2025.07.02 04:14:45
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 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.088 0.608- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.591 0.616- 39 1.61 94 1.63 99 1.63 51 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.838 0.539- 57 1.61 51 1.62 59 1.63 55 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.355 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.660 0.652- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.858 0.545- 90 1.63 82 1.65 88 1.69 86 1.73
29 0.965 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.537 0.225 0.651- 95 1.62 78 1.62 96 1.66 76 1.68
31 0.569 0.520 0.705- 95 1.66 92 1.68 100 1.70 94 1.72 101 2.07
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.184 0.551- 3 1.64 7 1.66
36 0.152 0.270 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 0.352 0.434 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.637- 111 0.97 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.381 0.687 0.562- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.943 0.592- 3 1.63 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.61 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.862 0.520- 14 1.63 12 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.924 0.540 0.680- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.782 0.203 0.557- 17 1.64 21 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.431 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.109 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.389 0.152 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.836 0.720 0.586- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.880 0.980 0.595- 17 1.66 28 1.73
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.63 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.582 0.653- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.429 0.599 0.674- 10 1.63 31 1.72
95 0.551 0.352 0.695- 30 1.62 31 1.66
96 0.538 0.272 0.583- 110 0.98 30 1.66
97 0.835 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.673- 113 0.98 29 1.62
99 0.183 0.650 0.632- 114 0.97 10 1.63
100 0.675 0.530 0.762- 115 0.97 31 1.70
101 0.440 0.576 0.771- 117 0.98 116 0.99 31 2.07
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.612 0.228 0.561- 96 0.98
111 0.078 0.015 0.619- 45 0.97
112 0.775 0.862 0.695- 97 0.97
113 0.150 0.272 0.674- 98 0.98
114 0.131 0.610 0.663- 99 0.97
115 0.772 0.527 0.753- 100 0.97
116 0.505 0.622 0.798- 101 0.99
117 0.380 0.639 0.750- 101 0.98
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)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301067110 0.087708410 0.608321380
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342927020 0.345518830 0.536080680
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.335207350 0.590868840 0.616181660
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343377790 0.838370820 0.538707610
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.809611620 0.125412450 0.617986550
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836430270 0.355027450 0.536062150
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.818837550 0.659977500 0.652024300
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838416550 0.857508650 0.544949390
0.964728390 0.388796540 0.650973870
0.536860270 0.225382460 0.651118990
0.568548620 0.520294460 0.704851030
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300451850 0.184388440 0.550796340
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.352242390 0.434405720 0.595036720
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195771420 0.405767970 0.513647810
0.264636230 0.071637870 0.356300840
0.149104060 0.070614530 0.636513260
0.011309780 0.146078830 0.336132900
0.896189850 0.232521690 0.659058550
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.380587970 0.686762890 0.561971460
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.373867030 0.942805670 0.591706780
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184382640 0.862486790 0.519651820
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923849070 0.539612190 0.680393230
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782202650 0.203342680 0.557054810
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921253950 0.430544030 0.585869430
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703816620 0.437442240 0.514338280
0.756106810 0.098888730 0.359836870
0.663739180 0.109242540 0.653225390
0.505562790 0.187344010 0.337930610
0.389311980 0.152203210 0.661607460
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.836235720 0.720146610 0.586240600
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880451070 0.980291800 0.595168440
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690535460 0.906780890 0.519281160
0.773522520 0.623413830 0.359786520
0.671388630 0.581685470 0.653266920
0.517488120 0.682834440 0.334225970
0.428990570 0.599445350 0.673758290
0.551119900 0.352133310 0.695257280
0.537866800 0.271720260 0.582921910
0.835470530 0.783145900 0.699526130
0.121057280 0.368483500 0.673395170
0.182736910 0.649816570 0.631825780
0.674638010 0.530091750 0.762117930
0.440153700 0.576408310 0.771442530
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.611555290 0.227894690 0.561025180
0.077944890 0.014742260 0.618972520
0.775016990 0.861763060 0.695385470
0.149629080 0.272032330 0.673805360
0.130678320 0.609684050 0.663011210
0.771554990 0.527382540 0.752570480
0.504510840 0.621934150 0.797813700
0.380198870 0.638835760 0.749899960
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)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30106711 0.08770841 0.60832138
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34292702 0.34551883 0.53608068
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33520735 0.59086884 0.61618166
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34337779 0.83837082 0.53870761
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.80961162 0.12541245 0.61798655
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83643027 0.35502745 0.53606215
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81883755 0.65997750 0.65202430
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83841655 0.85750865 0.54494939
0.96472839 0.38879654 0.65097387
0.53686027 0.22538246 0.65111899
0.56854862 0.52029446 0.70485103
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30045185 0.18438844 0.55079634
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35224239 0.43440572 0.59503672
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19577142 0.40576797 0.51364781
0.26463623 0.07163787 0.35630084
0.14910406 0.07061453 0.63651326
0.01130978 0.14607883 0.33613290
0.89618985 0.23252169 0.65905855
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38058797 0.68676289 0.56197146
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37386703 0.94280567 0.59170678
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18438264 0.86248679 0.51965182
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92384907 0.53961219 0.68039323
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78220265 0.20334268 0.55705481
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92125395 0.43054403 0.58586943
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70381662 0.43744224 0.51433828
0.75610681 0.09888873 0.35983687
0.66373918 0.10924254 0.65322539
0.50556279 0.18734401 0.33793061
0.38931198 0.15220321 0.66160746
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83623572 0.72014661 0.58624060
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88045107 0.98029180 0.59516844
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69053546 0.90678089 0.51928116
0.77352252 0.62341383 0.35978652
0.67138863 0.58168547 0.65326692
0.51748812 0.68283444 0.33422597
0.42899057 0.59944535 0.67375829
0.55111990 0.35213331 0.69525728
0.53786680 0.27172026 0.58292191
0.83547053 0.78314590 0.69952613
0.12105728 0.36848350 0.67339517
0.18273691 0.64981657 0.63182578
0.67463801 0.53009175 0.76211793
0.44015370 0.57640831 0.77144253
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61155529 0.22789469 0.56102518
0.07794489 0.01474226 0.61897252
0.77501699 0.86176306 0.69538547
0.14962908 0.27203233 0.67380536
0.13067832 0.60968405 0.66301121
0.77155499 0.52738254 0.75257048
0.50451084 0.62193415 0.79781370
0.38019887 0.63883576 0.74989996
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93369426 0.85465881 14.25155863
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34159062 3.36684605 12.55912663
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.26636768 5.75761505 14.43570675
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34598307 8.16935355 12.62066950
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.88911470 1.22205904 14.47799114
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.15044421 3.45950108 12.55869251
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.97901512 6.43103195 15.27541665
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.16979916 8.35583869 12.76689993
9.40062215 3.78855790 15.25080751
5.23133827 2.19619881 15.25420734
5.54011969 5.06991571 16.51302438
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92769897 1.79673996 12.90388040
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.43236257 4.23298835 13.94032986
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90765936 3.95393295 12.03357653
2.57870011 0.69806233 8.34730206
1.45291767 0.68809058 14.91202897
0.11020612 1.42343886 7.87481402
8.73276068 2.26576575 15.44021281
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.70857097 6.69203736 13.16568753
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64307998 9.18700015 13.86231710
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79668345 8.40434728 12.17423655
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00228097 5.25815386 15.94003487
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62203293 1.98143614 13.05050183
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97699329 4.19535880 13.72556153
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85821437 4.26257717 12.04975264
7.36774671 0.96360343 8.43014304
6.46768697 1.06449427 15.30355540
4.92636561 1.82553998 7.91693019
3.79358051 1.48311678 15.49992786
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.14854845 7.01733901 13.73425718
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.57939697 9.55227699 13.94341576
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72879849 8.83596316 12.16555285
7.53745096 6.07474385 8.42896346
6.54222566 5.66812936 15.30452836
5.04256984 6.65375729 7.83013907
4.18022139 5.84118731 15.78459362
5.37028866 3.43129966 16.28826507
5.24114622 2.64772916 13.65650797
8.14109219 7.63122426 16.38827433
1.17962087 3.59062114 15.77608656
1.78064693 6.33202060 14.80221219
6.57388865 5.16538364 17.85465499
4.28899850 5.61670702 18.07310873
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.95919044 2.22067879 13.14351839
0.75951995 0.14365330 14.50109013
7.55201356 8.39729502 16.29126827
1.45803364 2.65077007 15.78569636
1.27337137 5.94095648 15.53281446
7.51827872 5.13898423 17.63098038
4.91611507 6.06032538 18.69092406
3.70477945 6.22502007 17.56841629
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1345
Maximum index for augmentation-charges 1358 (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 : 2901
total energy-change (2. order) : 0.4227280E+04 (-0.2387636E+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 = 46202.47325416
-Hartree energ DENC = -76310.76775347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24321859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01300679
eigenvalues EBANDS = -1937.74201945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.27962303 eV
energy without entropy = 4227.26661624 energy(sigma->0) = 4227.27528743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4655847E+04 (-0.4559244E+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 = 46202.47325416
-Hartree energ DENC = -76310.76775347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24321859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02190733
eigenvalues EBANDS = -6593.59793498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.56739196 eV
energy without entropy = -428.58929929 energy(sigma->0) = -428.57469441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139262E+03 (-0.5116891E+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 = 46202.47325416
-Hartree energ DENC = -76310.76775347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24321859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07273411
eigenvalues EBANDS = -7107.57496056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.49359076 eV
energy without entropy = -942.56632487 energy(sigma->0) = -942.51783546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231158E+02 (-0.1226489E+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 = 46202.47325416
-Hartree energ DENC = -76310.76775347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24321859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07974000
eigenvalues EBANDS = -7119.89354626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.80517057 eV
energy without entropy = -954.88491057 energy(sigma->0) = -954.83175057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4053672E+00 (-0.4048394E+00)
number of electron 559.9999925 magnetization
augmentation part 51.8865889 magnetization
Broyden mixing:
rms(total) = 0.81094E+01 rms(broyden)= 0.81038E+01
rms(prec ) = 0.84215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -76310.76775347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24321859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07845697
eigenvalues EBANDS = -7120.29763039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21053773 eV
energy without entropy = -955.28899470 energy(sigma->0) = -955.23669005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080063E+03 (-0.4696564E+02)
number of electron 559.9999933 magnetization
augmentation part 42.2550234 magnetization
Broyden mixing:
rms(total) = 0.37463E+01 rms(broyden)= 0.37440E+01
rms(prec ) = 0.37797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -77629.46248508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.97971968
PAW double counting = 45821.35860588 -45424.68133411
entropy T*S EENTRO = 0.12232555
eigenvalues EBANDS = -5753.71147971
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20422263 eV
energy without entropy = -847.32654818 energy(sigma->0) = -847.24499782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4833177E+00 (-0.1470777E+01)
number of electron 559.9999931 magnetization
augmentation part 41.5647831 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.2743 1.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -77849.71160799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.10843932
PAW double counting = 65325.88676371 -64928.88567843
entropy T*S EENTRO = 0.10507792
eigenvalues EBANDS = -5544.41432461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72090492 eV
energy without entropy = -846.82598284 energy(sigma->0) = -846.75593090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.3631315E+00 (-0.1706637E+00)
number of electron 559.9999931 magnetization
augmentation part 41.7822789 magnetization
Broyden mixing:
rms(total) = 0.61765E+00 rms(broyden)= 0.61760E+00
rms(prec ) = 0.63630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
1.0613 1.0613 2.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -77962.75057715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97098476
PAW double counting = 75151.30007167 -74754.33539723
entropy T*S EENTRO = 0.01905849
eigenvalues EBANDS = -5434.75233909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35777340 eV
energy without entropy = -846.37683189 energy(sigma->0) = -846.36412623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.8936670E-01 (-0.6716045E-01)
number of electron 559.9999931 magnetization
augmentation part 41.7247773 magnetization
Broyden mixing:
rms(total) = 0.11365E+00 rms(broyden)= 0.11360E+00
rms(prec ) = 0.12796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
2.4818 1.2396 0.9627 1.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78089.31908642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37099545
PAW double counting = 82619.16150738 -82222.74003142
entropy T*S EENTRO = 0.02181027
eigenvalues EBANDS = -5312.95402712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26840670 eV
energy without entropy = -846.29021697 energy(sigma->0) = -846.27567679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1610223E-01 (-0.1458675E-01)
number of electron 559.9999931 magnetization
augmentation part 41.6717077 magnetization
Broyden mixing:
rms(total) = 0.80550E-01 rms(broyden)= 0.80436E-01
rms(prec ) = 0.91950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
2.5292 1.3701 1.0257 0.9511 0.9511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78125.68842320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41055597
PAW double counting = 82770.90704131 -82374.49958363
entropy T*S EENTRO = 0.04225017
eigenvalues EBANDS = -5277.61457024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25230447 eV
energy without entropy = -846.29455464 energy(sigma->0) = -846.26638786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.8945464E-02 (-0.2892492E-02)
number of electron 559.9999930 magnetization
augmentation part 41.6885802 magnetization
Broyden mixing:
rms(total) = 0.56494E-01 rms(broyden)= 0.56360E-01
rms(prec ) = 0.67099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
2.5478 1.4543 0.9257 0.9257 1.0500 0.7531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78141.45164522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54484791
PAW double counting = 82600.56652799 -82204.06497542
entropy T*S EENTRO = 0.04410232
eigenvalues EBANDS = -5262.07264174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24335900 eV
energy without entropy = -846.28746133 energy(sigma->0) = -846.25805978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.4092292E-02 (-0.1223837E-02)
number of electron 559.9999931 magnetization
augmentation part 41.6809950 magnetization
Broyden mixing:
rms(total) = 0.38206E-01 rms(broyden)= 0.38060E-01
rms(prec ) = 0.49712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
2.5292 2.1790 1.0151 1.0151 1.0280 1.0280 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78150.72465472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67200905
PAW double counting = 82485.88154154 -82089.36062990
entropy T*S EENTRO = 0.04487203
eigenvalues EBANDS = -5252.94282988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23926671 eV
energy without entropy = -846.28413875 energy(sigma->0) = -846.25422406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6407457E-02 (-0.4422315E-03)
number of electron 559.9999930 magnetization
augmentation part 41.6790286 magnetization
Broyden mixing:
rms(total) = 0.15870E-01 rms(broyden)= 0.15728E-01
rms(prec ) = 0.27027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
2.8046 2.4630 1.1589 1.1589 0.9446 0.9675 0.9675 0.4301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78170.68894113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82518525
PAW double counting = 82187.59428450 -81791.01015132
entropy T*S EENTRO = 0.04629502
eigenvalues EBANDS = -5233.18995673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23285926 eV
energy without entropy = -846.27915428 energy(sigma->0) = -846.24829093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1001715E-02 (-0.5092478E-03)
number of electron 559.9999930 magnetization
augmentation part 41.6834095 magnetization
Broyden mixing:
rms(total) = 0.13829E-01 rms(broyden)= 0.13812E-01
rms(prec ) = 0.20798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
2.8222 2.5156 1.4868 1.0573 1.0573 1.0492 1.0492 0.8958 0.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78186.26067023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88335750
PAW double counting = 82085.02952501 -81688.39580695
entropy T*S EENTRO = 0.04631965
eigenvalues EBANDS = -5217.72500766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23185754 eV
energy without entropy = -846.27817719 energy(sigma->0) = -846.24729742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2985150E-02 (-0.3287253E-03)
number of electron 559.9999930 magnetization
augmentation part 41.6838730 magnetization
Broyden mixing:
rms(total) = 0.88213E-02 rms(broyden)= 0.87751E-02
rms(prec ) = 0.13172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
3.1603 2.5673 1.8734 1.2088 1.2088 0.9810 0.9810 1.0472 0.8648 0.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78199.96803516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91744810
PAW double counting = 82112.93587672 -81716.30205247
entropy T*S EENTRO = 0.04560121
eigenvalues EBANDS = -5204.05410625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23484269 eV
energy without entropy = -846.28044390 energy(sigma->0) = -846.25004309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3685909E-02 (-0.1174905E-03)
number of electron 559.9999930 magnetization
augmentation part 41.6796921 magnetization
Broyden mixing:
rms(total) = 0.56784E-02 rms(broyden)= 0.56519E-02
rms(prec ) = 0.80300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
3.8423 2.6313 2.2363 1.3157 1.0186 1.0186 1.0883 1.0883 0.9408 0.9408
0.4407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78210.86600850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97503701
PAW double counting = 82131.31978567 -81734.69220861
entropy T*S EENTRO = 0.04563149
eigenvalues EBANDS = -5193.21119080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23852860 eV
energy without entropy = -846.28416009 energy(sigma->0) = -846.25373910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2601420E-02 (-0.5373877E-04)
number of electron 559.9999930 magnetization
augmentation part 41.6803728 magnetization
Broyden mixing:
rms(total) = 0.44594E-02 rms(broyden)= 0.44491E-02
rms(prec ) = 0.58352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
4.7133 2.6501 2.2433 1.3075 1.3075 1.1485 1.1485 0.9654 0.9654 0.9986
0.8533 0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78216.22110927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97783292
PAW double counting = 82145.64699721 -81749.01607313
entropy T*S EENTRO = 0.04618059
eigenvalues EBANDS = -5187.86538349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24113002 eV
energy without entropy = -846.28731061 energy(sigma->0) = -846.25652355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1491211E-02 (-0.1172736E-04)
number of electron 559.9999930 magnetization
augmentation part 41.6799035 magnetization
Broyden mixing:
rms(total) = 0.25367E-02 rms(broyden)= 0.25219E-02
rms(prec ) = 0.37095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
5.9474 2.6288 2.1027 2.1027 1.2468 1.2468 0.9841 0.9841 1.1018 1.1018
0.8532 0.8532 0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78219.23159803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98763753
PAW double counting = 82148.02800429 -81751.39806510
entropy T*S EENTRO = 0.04717013
eigenvalues EBANDS = -5184.86619520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24262123 eV
energy without entropy = -846.28979136 energy(sigma->0) = -846.25834461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) :-0.1000187E-02 (-0.9056758E-05)
number of electron 559.9999930 magnetization
augmentation part 41.6799381 magnetization
Broyden mixing:
rms(total) = 0.23087E-02 rms(broyden)= 0.22980E-02
rms(prec ) = 0.36659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5673
5.9561 2.6353 2.0853 2.0853 1.2735 1.2735 0.9776 0.9776 1.1000 1.1000
0.8267 0.8267 0.4409 0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78220.63433725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98683230
PAW double counting = 82150.47430783 -81753.84386274
entropy T*S EENTRO = 0.04898198
eigenvalues EBANDS = -5183.46596870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24362142 eV
energy without entropy = -846.29260340 energy(sigma->0) = -846.25994875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.4405309E-05 (-0.1663453E-04)
number of electron 559.9999930 magnetization
augmentation part 41.6799099 magnetization
Broyden mixing:
rms(total) = 0.27306E-02 rms(broyden)= 0.27300E-02
rms(prec ) = 0.38500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
6.0077 2.6509 2.0630 2.0630 1.3265 1.3265 0.9745 0.9745 1.0973 1.0973
0.8175 0.8175 0.4409 0.4819 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78220.65386303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98713505
PAW double counting = 82150.93670875 -81754.30638684
entropy T*S EENTRO = 0.04872385
eigenvalues EBANDS = -5183.44635995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24361701 eV
energy without entropy = -846.29234087 energy(sigma->0) = -846.25985830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.9274628E-04 (-0.4634105E-06)
number of electron 559.9999930 magnetization
augmentation part 41.6798821 magnetization
Broyden mixing:
rms(total) = 0.24011E-02 rms(broyden)= 0.24010E-02
rms(prec ) = 0.36112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
6.0539 2.6566 1.9808 1.9808 1.3979 1.3979 1.1629 1.0928 0.9600 0.9600
0.8264 0.8264 0.4409 0.6128 0.6128 0.5966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78220.70789032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98656895
PAW double counting = 82154.10237016 -81757.47265176
entropy T*S EENTRO = 0.04879758
eigenvalues EBANDS = -5183.39132952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24370976 eV
energy without entropy = -846.29250734 energy(sigma->0) = -846.25997562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.3107411E-03 (-0.3040739E-04)
number of electron 559.9999930 magnetization
augmentation part 41.6803517 magnetization
Broyden mixing:
rms(total) = 0.48842E-02 rms(broyden)= 0.48819E-02
rms(prec ) = 0.55174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
6.0352 2.6495 2.1286 2.1286 0.7957 1.3701 1.3701 1.0941 1.0941 0.9676
0.9676 0.8038 0.8038 0.5531 0.5531 0.4409 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78220.86259925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98373700
PAW double counting = 82160.51061494 -81763.88066195
entropy T*S EENTRO = 0.04791447
eigenvalues EBANDS = -5183.23345087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24402050 eV
energy without entropy = -846.29193497 energy(sigma->0) = -846.25999199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.1565762E-03 (-0.4746022E-05)
number of electron 559.9999930 magnetization
augmentation part 41.6800277 magnetization
Broyden mixing:
rms(total) = 0.60681E-02 rms(broyden)= 0.60677E-02
rms(prec ) = 0.66142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
6.3797 1.3367 2.6271 2.2851 2.2851 1.4586 1.4586 0.8780 0.8780 1.0816
1.0816 0.9930 0.9930 0.8450 0.8450 0.4409 0.7668 0.6608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78220.96963894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98529621
PAW double counting = 82162.57607618 -81765.94683416
entropy T*S EENTRO = 0.04774576
eigenvalues EBANDS = -5183.12724729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24417708 eV
energy without entropy = -846.29192284 energy(sigma->0) = -846.26009233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.4872547E-03 (-0.1143500E-04)
number of electron 559.9999930 magnetization
augmentation part 41.6805706 magnetization
Broyden mixing:
rms(total) = 0.95662E-02 rms(broyden)= 0.95651E-02
rms(prec ) = 0.99297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
6.8334 1.6697 2.9218 2.4897 2.3753 1.3822 1.3822 1.1779 1.1779 0.9679
0.9679 1.0615 1.0615 0.8617 0.8617 0.4409 0.8064 0.6800 0.6800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78221.34308576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98219447
PAW double counting = 82171.73638969 -81775.10615482
entropy T*S EENTRO = 0.04665573
eigenvalues EBANDS = -5182.75108880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24466433 eV
energy without entropy = -846.29132006 energy(sigma->0) = -846.26021624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) :-0.2898480E-03 (-0.1148672E-04)
number of electron 559.9999930 magnetization
augmentation part 41.6804201 magnetization
Broyden mixing:
rms(total) = 0.12335E-01 rms(broyden)= 0.12334E-01
rms(prec ) = 0.12670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
6.8297 1.7432 2.7103 2.7103 2.4886 1.3956 1.3956 1.3061 1.3061 0.9687
0.9687 1.0461 1.0461 0.9013 0.9013 0.8685 0.6119 0.6119 0.4409 0.5806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78221.67170028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98204855
PAW double counting = 82178.58286780 -81781.95303325
entropy T*S EENTRO = 0.04514987
eigenvalues EBANDS = -5182.42071203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24495418 eV
energy without entropy = -846.29010405 energy(sigma->0) = -846.26000414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.5420181E-04 (-0.1149184E-04)
number of electron 559.9999930 magnetization
augmentation part 41.6807231 magnetization
Broyden mixing:
rms(total) = 0.13381E-01 rms(broyden)= 0.13380E-01
rms(prec ) = 0.13739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
6.7956 1.7639 2.7280 2.7280 2.4673 1.4705 1.4705 1.2722 1.2722 0.9582
0.9582 1.0467 1.0467 0.8921 0.8921 0.8752 0.5565 0.5565 0.4409 0.5347
0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78221.73421745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98114754
PAW double counting = 82177.39791880 -81780.76730996
entropy T*S EENTRO = 0.04459650
eigenvalues EBANDS = -5182.35756897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24500838 eV
energy without entropy = -846.28960488 energy(sigma->0) = -846.25987388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) : 0.2106171E-05 (-0.1885583E-05)
number of electron 559.9999930 magnetization
augmentation part 41.6807231 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.47325416
-Hartree energ DENC = -78221.74627292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98131222
PAW double counting = 82177.23688216 -81780.60628780
entropy T*S EENTRO = 0.04453081
eigenvalues EBANDS = -5182.34559591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24500628 eV
energy without entropy = -846.28953709 energy(sigma->0) = -846.25984988
--------------------------------------------------------------------------------------------------------
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 -90.0986 2 -90.1576 3 -89.9504 4 -89.9396 5 -89.7762
6 -90.1417 7 -90.0489 8 -89.9842 9 -90.0994 10 -89.6097
11 -89.9163 12 -90.1997 13 -90.1298 14 -89.9968 15 -90.2555
16 -90.1357 17 -90.9213 18 -89.9560 19 -90.1359 20 -90.1098
21 -90.1994 22 -90.0387 23 -90.0286 24 -90.3178 25 -89.9379
26 -90.3438 27 -90.1055 28 -91.0065 29 -90.5729 30 -90.3620
31 -90.4350 32 -75.4635 33 -76.0900 34 -76.0435 35 -75.6574
36 -76.4861 37 -75.8570 38 -76.0372 39 -75.4754 40 -76.0228
41 -75.9815 42 -76.0277 43 -75.3548 44 -76.0170 45 -76.0483
46 -76.0223 47 -76.4820 48 -75.4915 49 -75.7385 50 -75.9958
51 -75.8031 52 -76.4696 53 -75.9916 54 -76.0536 55 -75.8793
56 -76.0119 57 -76.0592 58 -76.0102 59 -76.1026 60 -75.9427
61 -75.9059 62 -76.3044 63 -75.4979 64 -76.2792 65 -76.0292
66 -76.6321 67 -76.5361 68 -76.1994 69 -76.0014 70 -76.3537
71 -76.0305 72 -76.0993 73 -76.0130 74 -76.2462 75 -76.0972
76 -76.4485 77 -76.1228 78 -76.0912 79 -75.5223 80 -75.8619
81 -75.9875 82 -76.2401 83 -76.5311 84 -76.0236 85 -76.0458
86 -76.6493 87 -76.0096 88 -76.3023 89 -75.9972 90 -76.2607
91 -76.0014 92 -75.5342 93 -76.0212 94 -75.5296 95 -76.0653
96 -76.1866 97 -76.0832 98 -76.1491 99 -75.6361 100 -75.6321
101 -77.5588 102 -38.9471 103 -40.7099 104 -38.9880 105 -40.6867
106 -38.9648 107 -40.7496 108 -38.9977 109 -40.7475 110 -40.1770
111 -40.1156 112 -40.4016 113 -40.0174 114 -39.8371 115 -39.8770
116 -40.9247 117 -40.8344
E-fermi : -2.0079 XC(G=0): -6.1384 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.1165 2.00000
3 -21.6904 2.00000
4 -21.5366 2.00000
5 -21.5062 2.00000
6 -21.4099 2.00000
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111 -8.0025 2.00000
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115 -7.8429 2.00000
116 -7.8242 2.00000
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149 -5.4815 2.00000
150 -5.4463 2.00000
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159 -5.2258 2.00000
160 -5.1897 2.00000
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162 -5.1556 2.00000
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165 -5.1003 2.00000
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167 -5.0073 2.00000
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203 -4.1487 2.00000
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206 -4.1161 2.00000
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208 -4.0712 2.00000
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210 -4.0237 2.00000
211 -3.9936 2.00000
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213 -3.9466 2.00000
214 -3.8799 2.00000
215 -3.8677 2.00000
216 -3.8572 2.00000
217 -3.8420 2.00000
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219 -3.7956 2.00000
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226 -3.6305 2.00000
227 -3.6000 2.00000
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249 -3.1191 2.00000
250 -3.1047 2.00000
251 -3.0917 2.00000
252 -3.0606 2.00000
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254 -3.0190 2.00000
255 -3.0062 2.00000
256 -2.9855 2.00000
257 -2.9833 2.00000
258 -2.9627 2.00000
259 -2.9568 2.00000
260 -2.9341 2.00000
261 -2.9057 2.00000
262 -2.8737 2.00000
263 -2.8506 2.00000
264 -2.8305 2.00000
265 -2.8068 2.00000
266 -2.7623 2.00000
267 -2.7088 2.00001
268 -2.6938 2.00001
269 -2.6798 2.00002
270 -2.6258 2.00011
271 -2.6213 2.00013
272 -2.5752 2.00045
273 -2.5466 2.00094
274 -2.5159 2.00194
275 -2.4813 2.00411
276 -2.4667 2.00553
277 -2.4109 2.01524
278 -2.3098 2.05447
279 -2.1861 2.01959
280 -2.1248 1.82570
281 2.6918 -0.00000
282 3.1019 -0.00000
283 3.5771 0.00000
284 3.9457 0.00000
285 4.3599 0.00000
286 4.3828 0.00000
287 4.4933 0.00000
288 4.6123 0.00000
289 4.7178 0.00000
290 4.8911 0.00000
291 4.9436 0.00000
292 5.0718 0.00000
293 5.1120 0.00000
294 5.2686 0.00000
295 5.3006 0.00000
296 5.3224 0.00000
297 5.4001 0.00000
298 5.4483 0.00000
299 5.5039 0.00000
300 5.6018 0.00000
301 5.6226 0.00000
302 5.7265 0.00000
303 5.7781 0.00000
304 5.8921 0.00000
305 5.9138 0.00000
306 5.9537 0.00000
307 5.9931 0.00000
308 6.0510 0.00000
309 6.1245 0.00000
310 6.1748 0.00000
311 6.2063 0.00000
312 6.2622 0.00000
313 6.3337 0.00000
314 6.3991 0.00000
315 6.4329 0.00000
316 6.4603 0.00000
317 6.4777 0.00000
318 6.5087 0.00000
319 6.5412 0.00000
320 6.5615 0.00000
321 6.6288 0.00000
322 6.6389 0.00000
323 6.6449 0.00000
324 6.6971 0.00000
325 6.7250 0.00000
326 6.7268 0.00000
327 6.7844 0.00000
328 6.8095 0.00000
329 6.8314 0.00000
330 6.8785 0.00000
331 6.9288 0.00000
332 6.9370 0.00000
333 6.9619 0.00000
334 7.0060 0.00000
335 7.0435 0.00000
336 7.0666 0.00000
337 7.1130 0.00000
338 7.1211 0.00000
339 7.1438 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2880 2.00000
2 -22.1003 2.00000
3 -21.6274 2.00000
4 -21.5944 2.00000
5 -21.5299 2.00000
6 -21.4641 2.00000
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24 -20.5673 2.00000
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27 -20.4366 2.00000
28 -20.4191 2.00000
29 -20.3689 2.00000
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35 -20.1522 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
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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 483.59719 483.59719 483.59719
Ewald 57791.97755 57498.80943-69088.50208 1.60209 349.11932 -138.03653
Hartree 67818.14287 67311.75369-56908.41048 55.46250 371.77248 -76.97104
E(xc) -2610.69827 -2609.31129 -2610.81466 0.65830 -0.18388 -0.49999
Local ************************118085.80184 -43.60983 -734.15394 182.40562
n-local -802.24969 -797.40484 -782.69653 -9.63525 -3.09615 1.44374
augment 335.65929 331.50259 330.48396 0.29043 1.10211 1.89331
Kinetic 10534.85143 10466.95100 10448.90005 3.08269 15.79992 29.05702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6392259 -26.6567759 -41.6407195 7.8509292 0.3598596 -0.7078627
in kB -12.7045049 -19.1993199 -29.9913800 5.6545661 0.2591859 -0.5098322
external PRESSURE = -20.6317349 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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0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.138E+02 0.154E-02 0.409E-02 0.221E-01
-.264E+02 0.322E+01 -.490E+03 0.283E+02 -.186E+02 0.480E+03 -.173E+01 0.156E+02 0.106E+02 -.236E-02 -.895E-02 -.777E-03
-.551E+02 0.820E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.168E+02 -.750E-03 0.332E-02 -.546E-02
-.613E+02 -.371E+02 0.813E+02 0.764E+02 0.491E+02 -.942E+02 -.151E+02 -.119E+02 0.128E+02 -.217E-02 -.435E-02 0.108E-01
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.141E-02 -.289E-02 0.179E-01
-.101E+03 0.580E+02 -.651E+03 0.118E+03 -.665E+02 0.660E+03 -.173E+02 0.852E+01 -.817E+01 0.168E-02 0.459E-03 -.460E-02
0.453E+01 0.491E+02 0.702E+03 -.460E+01 -.641E+02 -.706E+03 0.158E+00 0.150E+02 0.367E+01 0.163E-02 0.106E-02 0.138E-01
0.453E+02 0.616E+02 -.182E+03 -.592E+02 -.758E+02 0.167E+03 0.130E+02 0.147E+02 0.171E+02 0.325E-02 -.457E-02 -.113E-02
0.114E+01 -.921E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.207E+01 -.205E+02 -.411E+01 -.234E-02 -.297E-02 0.141E-01
0.239E+02 0.139E+02 -.390E+03 -.346E+02 -.779E+01 0.402E+03 0.106E+02 -.604E+01 -.124E+02 -.462E-02 -.716E-03 -.128E-02
-.365E+02 0.226E+02 0.128E+03 0.462E+02 -.301E+02 -.113E+03 -.974E+01 0.743E+01 -.146E+02 0.451E-02 -.174E-02 0.156E-01
0.297E+02 -.887E+02 -.619E+03 -.425E+02 0.843E+02 0.598E+03 0.130E+02 0.442E+01 0.208E+02 -.338E-02 -.267E-02 -.548E-03
-.234E+02 -.529E+02 0.303E+03 0.290E+02 0.660E+02 -.314E+03 -.566E+01 -.131E+02 0.112E+02 -.648E-02 -.285E-02 0.195E-01
0.786E+02 -.178E+03 -.808E+03 -.812E+02 0.191E+03 0.821E+03 0.282E+01 -.130E+02 -.125E+02 0.781E-03 -.609E-02 -.235E-02
0.145E+02 0.115E+03 -.940E+03 -.148E+02 -.120E+03 0.958E+03 0.407E+00 0.429E+01 -.180E+02 0.384E-03 0.528E-02 0.494E-02
-.477E+01 0.588E+01 -.488E+03 -.165E+02 0.173E+02 0.480E+03 0.213E+02 -.231E+02 0.804E+01 -.605E-02 0.615E-02 -.149E-02
-.884E+02 -.169E+03 -.944E+03 0.116E+03 0.161E+03 0.971E+03 -.274E+02 0.736E+01 -.272E+02 0.179E-03 -.829E-02 0.765E-02
-.883E+02 0.106E+02 -.923E+03 0.110E+03 0.204E+02 0.935E+03 -.213E+02 -.310E+02 -.112E+02 0.230E-02 0.288E-02 -.236E-02
0.103E+03 -.162E+03 -.727E+03 -.113E+03 0.190E+03 0.705E+03 0.971E+01 -.273E+02 0.223E+02 0.187E-02 -.484E-02 -.749E-02
-.953E+02 -.640E+01 -.938E+03 0.763E+02 0.752E+01 0.969E+03 0.187E+02 -.956E+00 -.318E+02 0.200E-03 -.410E-02 0.115E-01
0.156E+03 -.325E+02 -.863E+03 -.163E+03 -.618E+01 0.865E+03 0.799E+01 0.382E+02 -.172E+01 0.350E-02 -.402E-02 0.192E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.236E-02 0.683E-02 0.350E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.301E-02 0.164E-02 -.688E-02
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.258E-02 0.509E-02 -.100E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.306E-02 0.176E-02 -.729E-02
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.480E+00 0.107E-02 0.367E-02 0.126E-03
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.231E-02 0.148E-02 -.706E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.776E-03 0.244E-02 0.194E-03
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.253E-02 0.183E-02 -.694E-02
-.338E+02 0.422E+02 -.296E+02 0.396E+02 -.456E+02 0.251E+02 -.572E+01 0.335E+01 0.433E+01 -.489E-02 0.363E-02 0.246E-02
0.471E+02 0.540E+02 -.959E+02 -.532E+02 -.588E+02 0.925E+02 0.602E+01 0.463E+01 0.330E+01 0.337E-02 0.277E-02 0.781E-03
0.469E+02 -.774E+02 -.145E+03 -.518E+02 0.841E+02 0.145E+03 0.494E+01 -.664E+01 0.587E+00 0.245E-02 -.364E-02 0.913E-03
-.243E+02 0.757E+02 -.159E+03 0.269E+02 -.834E+02 0.159E+03 -.248E+01 0.773E+01 -.196E+00 -.461E-03 0.393E-02 -.742E-03
0.351E+02 0.209E+01 -.196E+03 -.396E+02 -.534E+01 0.202E+03 0.451E+01 0.319E+01 -.621E+01 0.401E-02 0.237E-02 -.662E-02
-.913E+02 0.472E+01 -.142E+03 0.996E+02 -.489E+01 0.140E+03 -.816E+01 0.213E+00 0.166E+01 -.541E-02 -.217E-03 0.173E-02
-.332E+02 -.549E+02 -.176E+03 0.381E+02 0.582E+02 0.181E+03 -.531E+01 -.331E+01 -.513E+01 -.267E-02 -.352E-02 -.365E-02
0.725E+02 -.727E+02 -.112E+03 -.774E+02 0.776E+02 0.108E+03 0.497E+01 -.476E+01 0.441E+01 0.387E-02 -.439E-02 0.140E-02
-----------------------------------------------------------------------------------------------
-.109E+03 -.815E+02 0.862E+02 0.128E-12 0.739E-12 -.540E-12 0.109E+03 0.815E+02 -.867E+02 0.134E-03 0.575E-01 0.576E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.015285 0.142673 0.177425
3.61639 1.20186 7.19583 -0.071901 -0.051278 0.033641
2.93369 0.85466 14.25156 -0.006241 -0.086140 -0.321467
0.95336 3.86737 3.50655 -0.017267 -0.025674 0.097958
0.88511 3.71588 10.83686 -0.034458 0.450012 -0.538333
3.39957 3.60760 5.35624 -0.008808 0.012490 0.029787
3.34159 3.36685 12.55913 -0.112228 -0.170914 0.182621
1.23036 6.14443 8.94875 -0.116749 -0.232487 0.324225
3.67381 6.07690 7.18436 -0.026919 0.001584 0.154494
3.26637 5.75762 14.43571 0.057787 0.051115 0.142411
1.08088 8.72505 3.43409 -0.012874 0.004735 0.086214
0.83505 8.52989 10.86021 0.352911 -0.197053 0.004562
3.47900 8.48857 5.35309 -0.011703 -0.037500 0.034546
3.34598 8.16935 12.62067 0.084779 0.055868 0.327207
6.06295 1.68164 9.06016 0.029894 -0.026926 -0.122288
8.44711 0.95776 7.22042 0.089669 -0.015719 -0.006952
7.88911 1.22206 14.47799 -0.019460 0.017234 0.041860
5.78885 3.58967 3.47989 0.043226 -0.028748 0.112392
5.82152 4.13223 10.79981 -0.267104 0.857702 -0.126779
8.22723 3.38064 5.37634 0.028763 0.043511 0.028993
8.15044 3.45950 12.55869 -0.182764 -0.105922 0.037069
6.13485 6.60862 9.02305 -0.068125 -0.089390 0.212044
8.50944 5.88563 7.14719 0.077672 0.038096 0.127324
7.97902 6.43103 15.27542 -0.344759 -0.280370 0.026064
5.86005 8.46696 3.45793 0.045104 0.007212 0.133433
5.72428 9.00627 10.85230 0.272628 -0.671748 0.598697
8.32562 8.27961 5.30484 0.008254 0.000578 0.001763
8.16980 8.35584 12.76690 0.119520 -0.084169 0.224931
9.40062 3.78856 15.25081 -0.060943 0.103879 -0.046644
5.23134 2.19620 15.25421 0.062395 0.165376 -0.119246
5.54012 5.06992 16.51302 -0.331455 0.181507 -0.390679
0.67119 0.16173 2.42132 -0.002293 -0.005417 -0.024106
0.76780 0.29346 10.27278 -0.107971 -0.012975 -0.060111
2.91128 2.35946 6.28834 0.005233 0.034014 -0.021014
2.92770 1.79674 12.90388 0.064054 -0.052054 0.120322
1.47831 2.63152 2.52086 0.015948 0.027422 -0.038983
1.49556 2.70844 9.72226 -0.040706 -0.224616 -0.180065
4.04844 4.78404 6.27610 0.019998 -0.102450 -0.065617
3.43236 4.23299 13.94033 0.104782 -0.004027 -0.012530
4.50654 3.02370 4.31286 0.055573 -0.017233 -0.048121
4.34341 3.66693 11.26079 -0.370519 -0.651082 1.079700
2.14386 4.25717 4.55451 -0.066020 0.021104 -0.041461
1.90766 3.95393 12.03358 -0.094420 0.059271 -0.133736
2.57870 0.69806 8.34730 0.051426 -0.010499 -0.070716
1.45292 0.68809 14.91203 0.087325 0.162443 0.134869
0.11021 1.42344 7.87481 -0.068479 0.010948 -0.079310
8.73276 2.26577 15.44021 0.023281 0.095876 0.016653
0.46855 5.08377 2.57039 0.002344 0.005009 -0.019465
0.66453 5.14960 10.10374 -0.271654 0.194710 -0.491717
2.97805 7.24526 6.28421 -0.014650 0.078264 -0.065137
3.70857 6.69204 13.16569 0.048676 -0.062200 -0.030335
1.58928 7.44464 2.49881 0.015138 -0.018401 -0.037521
1.37728 7.59736 9.65529 -0.037974 0.119296 -0.019689
4.08337 9.68223 6.28579 0.019116 -0.054657 -0.033220
3.64308 9.18700 13.86232 -0.036865 0.004872 -0.062118
4.61780 7.90053 4.34818 0.040918 0.007141 -0.032759
4.25961 8.49336 11.33067 0.344441 0.166212 -0.393090
2.24916 9.12422 4.50229 -0.047740 0.023250 -0.033447
1.79668 8.40435 12.17424 -0.101731 0.021323 -0.087438
2.67365 5.63953 8.39714 0.085625 0.026681 -0.122077
0.25361 6.27231 7.66067 -0.038200 0.062873 -0.129450
9.00228 5.25815 15.94003 0.065969 -0.081602 -0.085533
5.41072 9.63904 2.44869 0.007857 -0.004559 -0.037440
5.58200 0.79556 10.34351 0.095144 -0.044641 0.213501
7.93904 1.91280 6.00913 -0.031103 0.050482 -0.013969
7.62203 1.98144 13.05050 0.025512 0.105361 -0.085292
6.31234 2.32119 2.53686 -0.013251 0.012379 -0.036602
6.39338 3.17739 9.61049 0.083991 -0.087215 0.144576
8.53974 4.34863 6.64330 -0.018754 -0.115612 -0.094191
8.97699 4.19536 13.72556 0.115715 0.041803 0.225285
9.47558 3.22251 4.35528 0.082232 -0.020906 -0.058647
9.19630 3.19497 11.41241 1.024732 -0.355767 -1.727905
6.95325 3.96298 4.55802 -0.075325 0.014174 -0.048292
6.85821 4.26258 12.04975 0.041985 -0.009597 -0.012036
7.36775 0.96360 8.43014 -0.071103 0.017930 0.032599
6.46769 1.06449 15.30356 0.055574 -0.039388 -0.038255
4.92637 1.82554 7.91693 0.047595 0.007793 0.035269
3.79358 1.48312 15.49993 -0.024984 -0.021677 0.130817
5.37401 4.77851 2.47698 -0.007068 0.016176 -0.059009
5.70209 5.65574 10.26315 -0.202107 0.099171 -0.411872
8.02405 6.79255 5.89061 -0.036355 0.066236 -0.051189
8.14855 7.01734 13.73426 0.172379 0.160975 -0.184641
6.35244 7.18407 2.51896 0.012924 0.003639 -0.041009
6.29235 8.10836 9.62738 0.000581 0.114892 -0.087429
8.64195 9.21814 6.59683 0.003974 -0.051147 -0.036654
8.57940 9.55228 13.94342 -0.020629 0.016543 -0.068414
9.57290 8.14634 4.28435 0.093408 -0.018961 -0.044784
9.10077 8.08767 11.38626 -0.858223 0.465100 1.844490
7.05564 8.87635 4.48975 -0.091441 0.041749 -0.066268
6.72880 8.83596 12.16555 -0.076757 0.057577 -0.072922
7.53745 6.07474 8.42896 -0.002098 -0.011839 -0.057941
6.54223 5.66813 15.30453 0.187138 0.013189 -0.026948
5.04257 6.65376 7.83014 -0.021318 0.021881 -0.100759
4.18022 5.84119 15.78459 0.253704 -0.022930 0.196190
5.37029 3.43130 16.28827 0.116163 0.015800 -0.051145
5.24115 2.64773 13.65651 -0.042001 0.035913 0.149180
8.14109 7.63122 16.38827 0.011001 -0.094836 -0.072749
1.17962 3.59062 15.77609 0.016623 -0.066831 0.010291
1.78065 6.33202 14.80221 -0.160146 0.111155 -0.029604
6.57389 5.16538 17.85465 -0.353830 0.156348 -0.146048
4.28900 5.61671 18.07311 0.262327 -0.474922 0.416885
0.97890 1.10553 2.51757 -0.000486 -0.027210 -0.001633
1.91994 2.91559 1.70414 0.003616 -0.016229 0.020240
0.90863 5.97807 2.57133 0.002910 -0.005101 0.005401
2.02044 7.69333 1.66475 -0.005089 -0.011199 0.039240
5.74587 0.83143 2.53578 0.003079 -0.019520 -0.015963
6.68857 2.58671 1.68167 0.001681 -0.011221 0.022437
5.74850 5.70069 2.54215 0.012851 0.007496 0.004334
6.74205 7.43679 1.66582 0.007976 -0.018459 0.031613
5.95919 2.22068 13.14352 0.108766 -0.018849 -0.089790
0.75952 0.14365 14.50109 -0.119726 -0.114786 -0.105564
7.55201 8.39730 16.29127 0.026974 0.035783 -0.019768
1.45803 2.65077 15.78570 0.038464 0.026730 -0.000567
1.27337 5.94096 15.53281 0.040491 -0.053586 0.093612
7.51828 5.13898 17.63098 0.185993 0.039504 -0.044714
4.91612 6.06033 18.69092 -0.390873 -0.018473 -0.194781
3.70478 6.22502 17.56842 0.134552 0.146653 0.218784
-----------------------------------------------------------------------------------
total drift: 0.062916 0.032745 0.048517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2450062757 eV
energy without entropy= -846.2895370862 energy(sigma->0) = -846.25984988
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.982 0.499 2.111
4 0.627 0.982 0.503 2.112
5 0.625 0.999 0.532 2.157
6 0.619 0.975 0.509 2.103
7 0.606 0.930 0.476 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.985 0.509 2.121
11 0.626 0.983 0.505 2.114
12 0.620 0.982 0.516 2.117
13 0.619 0.974 0.508 2.101
14 0.625 0.991 0.520 2.136
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.111
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.556 2.222
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.620 0.940 0.463 2.022
25 0.629 0.982 0.500 2.111
26 0.615 0.966 0.502 2.083
27 0.617 0.980 0.518 2.116
28 0.600 0.890 0.430 1.920
29 0.623 0.954 0.471 2.049
30 0.623 0.965 0.486 2.074
31 0.592 0.874 0.428 1.894
32 1.238 2.974 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.236 2.972 0.006 4.214
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.007 0.006 4.249
40 1.235 2.991 0.006 4.231
41 1.234 2.980 0.005 4.218
42 1.234 2.992 0.005 4.231
43 1.238 3.010 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.238 2.975 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.973 0.009 4.221
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.229
51 1.236 2.990 0.006 4.232
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.982 0.007 4.229
56 1.235 2.992 0.006 4.232
57 1.232 3.004 0.005 4.241
58 1.234 2.993 0.005 4.232
59 1.233 2.993 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.943 0.006 4.191
63 1.239 2.972 0.009 4.221
64 1.235 2.992 0.006 4.232
65 1.234 2.998 0.006 4.237
66 1.242 2.991 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.995 0.007 4.243
71 1.230 3.007 0.005 4.241
72 1.233 3.021 0.006 4.260
73 1.232 2.997 0.005 4.234
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.239 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.242 2.975 0.007 4.224
79 1.239 2.974 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.995 0.006 4.236
82 1.229 2.970 0.005 4.204
83 1.238 2.973 0.010 4.221
84 1.233 2.998 0.006 4.237
85 1.232 3.000 0.005 4.237
86 1.233 2.944 0.005 4.182
87 1.229 3.010 0.004 4.244
88 1.239 2.955 0.006 4.199
89 1.233 2.996 0.005 4.234
90 1.230 2.982 0.004 4.216
91 1.231 3.008 0.005 4.244
92 1.241 2.970 0.006 4.217
93 1.231 3.007 0.005 4.243
94 1.237 2.968 0.005 4.211
95 1.230 2.985 0.005 4.219
96 1.245 2.981 0.010 4.237
97 1.244 2.951 0.011 4.206
98 1.246 2.957 0.011 4.213
99 1.242 2.964 0.010 4.216
100 1.246 2.945 0.011 4.201
101 1.248 2.957 0.014 4.219
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 0.148 0.006 0.000 0.155
111 0.149 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.154 0.006 0.000 0.160
116 0.148 0.005 0.000 0.153
117 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 108.09 239.21 16.06 363.36
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1082.306
User time (sec): 876.616
System time (sec): 205.690
Elapsed time (sec): 1082.792
Maximum memory used (kb): 944920.
Average memory used (kb): N/A
Minor page faults: 342162
Major page faults: 0
Voluntary context switches: 24081