iterations/neb0_image01_iter11_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 2025.06.30 22:52:46
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 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.63 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.329 0.589 0.618- 39 1.62 99 1.64 51 1.64 94 1.67
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.839 0.539- 57 1.62 55 1.63 51 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.544 0.217 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.562 0.516 0.694- 94 1.62 92 1.64 95 1.65 100 1.67
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.436 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.898 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.380 0.688 0.565- 14 1.63 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 14 1.63 3 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 0.533 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.426 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.842 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.977 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.667 0.582 0.647- 24 1.63 31 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.417 0.589 0.679- 31 1.62 10 1.67
95 0.571 0.347 0.689- 30 1.62 31 1.65
96 0.539 0.261 0.580- 110 0.98 30 1.66
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.675- 113 0.98 29 1.63
99 0.172 0.641 0.630- 114 0.98 10 1.64
100 0.613 0.548 0.761- 115 0.98 31 1.67
101 0.362 0.695 0.800- 116 0.92 117 1.02
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.855 0.694- 97 0.97
113 0.151 0.272 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.98
115 0.709 0.540 0.772- 100 0.98
116 0.445 0.649 0.802- 101 0.92
117 0.335 0.699 0.758- 101 1.02
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)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302651840 0.087783200 0.608680810
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345882040 0.344112600 0.535926050
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.329243030 0.589033840 0.617821250
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.346925730 0.838897930 0.539104490
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814610590 0.120950820 0.616806890
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840015180 0.352274050 0.535865340
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817034350 0.654840660 0.649969860
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842817730 0.854782000 0.544445460
0.964847000 0.385513550 0.651305780
0.543556380 0.216682250 0.647838940
0.562228380 0.515927550 0.693866340
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297415430 0.185867920 0.551874260
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360086490 0.435674540 0.594571500
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200159750 0.407338570 0.512971050
0.268303470 0.069554680 0.356021960
0.152446200 0.067613800 0.637954380
0.014977020 0.143995640 0.335854020
0.897734640 0.228597120 0.658651480
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379743190 0.687529080 0.565032430
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378085640 0.945124520 0.591011970
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188122820 0.861929760 0.519394570
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.915956930 0.533386030 0.679804890
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785958830 0.200569430 0.556191030
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926014450 0.426389560 0.585702990
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707201150 0.434725390 0.514303720
0.759774050 0.096805540 0.359557990
0.667764800 0.099410610 0.650441220
0.509230030 0.185260820 0.337651730
0.393288610 0.152788960 0.661453640
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842411370 0.716965090 0.584805720
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887138890 0.977441760 0.593701340
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694345550 0.905149530 0.518986720
0.777189760 0.621330640 0.359507640
0.667261690 0.581955210 0.646543070
0.521155360 0.680751250 0.333947090
0.417347580 0.588770170 0.679094520
0.570686840 0.346803300 0.689320460
0.538860030 0.261434710 0.579677820
0.826937770 0.776180090 0.698033350
0.120981370 0.367298010 0.674516470
0.172363800 0.641390340 0.630263500
0.612794750 0.547581180 0.760506960
0.362311690 0.695356750 0.799541170
0.104125980 0.111370880 0.107182350
0.200699020 0.297126360 0.072461760
0.096914180 0.611410040 0.109477310
0.211012970 0.787436510 0.070780410
0.593330710 0.083241660 0.107959660
0.690074170 0.263374670 0.071502630
0.593601020 0.582943960 0.108231670
0.695562880 0.761108730 0.070825940
0.615147850 0.223147440 0.557299690
0.082137260 0.010928770 0.619771460
0.765993090 0.854525800 0.694073160
0.150697400 0.271549220 0.676756730
0.130537180 0.609134040 0.665712880
0.708877270 0.539553270 0.772224960
0.444589030 0.648732060 0.802178400
0.335113990 0.699346460 0.757699170
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)
0.12912588 0.12735742 0.38573624
0.37479503 0.12125597 0.30687198
0.30265184 0.08778320 0.60868081
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34588204 0.34411260 0.53592605
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32924303 0.58903384 0.61782125
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34692573 0.83889793 0.53910449
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81461059 0.12095082 0.61680689
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84001518 0.35227405 0.53586534
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81703435 0.65484066 0.64996986
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84281773 0.85478200 0.54444546
0.96484700 0.38551355 0.65130578
0.54355638 0.21668225 0.64783894
0.56222838 0.51592755 0.69386634
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29741543 0.18586792 0.55187426
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36008649 0.43567454 0.59457150
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20015975 0.40733857 0.51297105
0.26830347 0.06955468 0.35602196
0.15244620 0.06761380 0.63795438
0.01497702 0.14399564 0.33585402
0.89773464 0.22859712 0.65865148
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37974319 0.68752908 0.56503243
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37808564 0.94512452 0.59101197
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18812282 0.86192976 0.51939457
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91595693 0.53338603 0.67980489
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78595883 0.20056943 0.55619103
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92601445 0.42638956 0.58570299
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70720115 0.43472539 0.51430372
0.75977405 0.09680554 0.35955799
0.66776480 0.09941061 0.65044122
0.50923003 0.18526082 0.33765173
0.39328861 0.15278896 0.66145364
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84241137 0.71696509 0.58480572
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88713889 0.97744176 0.59370134
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69434555 0.90514953 0.51898672
0.77718976 0.62133064 0.35950764
0.66726169 0.58195521 0.64654307
0.52115536 0.68075125 0.33394709
0.41734758 0.58877017 0.67909452
0.57068684 0.34680330 0.68932046
0.53886003 0.26143471 0.57967782
0.82693777 0.77618009 0.69803335
0.12098137 0.36729801 0.67451647
0.17236380 0.64139034 0.63026350
0.61279475 0.54758118 0.76050696
0.36231169 0.69535675 0.79954117
0.10412598 0.11137088 0.10718235
0.20069902 0.29712636 0.07246176
0.09691418 0.61141004 0.10947731
0.21101297 0.78743651 0.07078041
0.59333071 0.08324166 0.10795966
0.69007417 0.26337467 0.07150263
0.59360102 0.58294396 0.10823167
0.69556288 0.76110873 0.07082594
0.61514785 0.22314744 0.55729969
0.08213726 0.01092877 0.61977146
0.76599309 0.85452580 0.69407316
0.15069740 0.27154922 0.67675673
0.13053718 0.60913404 0.66571288
0.70887727 0.53955327 0.77222496
0.44458903 0.64873206 0.80217840
0.33511399 0.69934646 0.75769917
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94913638 0.85538759 14.25997924
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37038528 3.35314329 12.55550400
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.20824944 5.73973423 14.47411854
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38055533 8.17448988 12.62996748
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93782626 1.17858349 14.45035444
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18537672 3.43267107 12.55408171
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96144416 6.38097694 15.22728589
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21268566 8.32926934 12.75509401
9.40177792 3.75656740 15.25858340
5.29658730 2.11142118 15.17736338
5.47853325 5.02736314 16.25567858
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89811112 1.81115649 12.92913356
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50879799 4.24535213 13.92943084
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95042066 3.96923737 12.01772161
2.61443487 0.67776306 8.34076855
1.48548456 0.65885050 14.94579107
0.14594088 1.40313959 7.86828051
8.74781361 2.22752349 15.43067610
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70033916 6.69950336 13.23739896
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68418746 9.20959576 13.84603931
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83312896 8.39891940 12.16820978
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.92537743 5.19748416 15.92625143
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65863435 1.95441271 13.03026547
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02338113 4.15487632 13.72166222
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89119431 4.23610331 12.04894297
7.40348147 0.94330416 8.42360953
6.50691390 0.96868880 15.23832876
4.96210037 1.80524071 7.91039668
3.83233007 1.48882452 15.49632421
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20872596 6.98633727 13.70064127
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64456523 9.52450529 13.90904501
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76592523 8.82006667 12.15865480
7.57318572 6.05444458 8.42242995
6.50201143 5.67075779 15.14700415
5.07830460 6.63345802 7.82360556
4.06676837 5.73716494 15.90960910
5.56095519 3.37936233 16.14917915
5.25082457 2.54750347 13.58050647
8.05794625 7.56334717 16.35330195
1.17888118 3.57906934 15.80235601
1.67956802 6.24991272 14.76561159
5.97126814 5.33580624 17.81691370
3.53048105 6.77577869 18.73139468
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
5.99419750 2.17442006 13.05623880
0.80037175 0.10649343 14.51980744
7.46408179 8.32677284 16.26052389
1.46844369 2.64606250 15.85484011
1.27199605 5.93559701 15.59610832
6.90752696 5.25757972 18.09143925
4.33221778 6.32145279 18.79317886
3.26545796 6.81465570 17.75113369
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1359 (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) : 0.4229550E+04 (-0.2386227E+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 = 45818.15021093
-Hartree energ DENC = -75924.89672194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66446330
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01689369
eigenvalues EBANDS = -1936.41139773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.54957726 eV
energy without entropy = 4229.56647095 energy(sigma->0) = 4229.55520849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660397E+04 (-0.4557111E+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 = 45818.15021093
-Hartree energ DENC = -75924.89672194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66446330
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01325748
eigenvalues EBANDS = -6596.83822723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.84710107 eV
energy without entropy = -430.86035855 energy(sigma->0) = -430.85152023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125554E+03 (-0.5103545E+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 = 45818.15021093
-Hartree energ DENC = -75924.89672194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66446330
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01508477
eigenvalues EBANDS = -7109.39544286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.40248941 eV
energy without entropy = -943.41757418 energy(sigma->0) = -943.40751767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1220685E+02 (-0.1216161E+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 = 45818.15021093
-Hartree energ DENC = -75924.89672194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66446330
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01477552
eigenvalues EBANDS = -7121.60198169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.60933748 eV
energy without entropy = -955.62411301 energy(sigma->0) = -955.61426266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4020714E+00 (-0.4015269E+00)
number of electron 559.9999748 magnetization
augmentation part 51.8973888 magnetization
Broyden mixing:
rms(total) = 0.81240E+01 rms(broyden)= 0.81184E+01
rms(prec ) = 0.84360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -75924.89672194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66446330
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01467922
eigenvalues EBANDS = -7122.00395675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.01140885 eV
energy without entropy = -956.02608807 energy(sigma->0) = -956.01630192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081934E+03 (-0.4716843E+02)
number of electron 559.9999792 magnetization
augmentation part 42.2461265 magnetization
Broyden mixing:
rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01
rms(prec ) = 0.37945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77231.28587530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.68123042
PAW double counting = 45898.23676189 -45501.61710040
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5767.71204757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.81805323 eV
energy without entropy = -847.82964906 energy(sigma->0) = -847.82191850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4666823E+00 (-0.1439030E+01)
number of electron 559.9999793 magnetization
augmentation part 41.5693240 magnetization
Broyden mixing:
rms(total) = 0.14625E+01 rms(broyden)= 0.14623E+01
rms(prec ) = 0.14905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.2787 1.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77439.05978641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.80583084
PAW double counting = 65518.36545220 -65121.41304957
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5570.92879575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.35137094 eV
energy without entropy = -847.36296677 energy(sigma->0) = -847.35523621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3326933E+00 (-0.9592452E-01)
number of electron 559.9999792 magnetization
augmentation part 41.7818626 magnetization
Broyden mixing:
rms(total) = 0.59315E+00 rms(broyden)= 0.59313E+00
rms(prec ) = 0.61037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0860 1.0860 2.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77536.37129956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.78811596
PAW double counting = 75559.95016626 -75163.05541101
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5477.20922701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01867761 eV
energy without entropy = -847.03027344 energy(sigma->0) = -847.02254288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4214764E-01 (-0.4103365E-01)
number of electron 559.9999792 magnetization
augmentation part 41.7073330 magnetization
Broyden mixing:
rms(total) = 0.85618E-01 rms(broyden)= 0.85574E-01
rms(prec ) = 0.95964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.5218 1.0370 1.0370 1.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77660.62819899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.69677554
PAW double counting = 83391.53655520 -82995.21565701
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5358.24498246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97652996 eV
energy without entropy = -846.98812580 energy(sigma->0) = -846.98039524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6739063E-02 (-0.6893087E-02)
number of electron 559.9999792 magnetization
augmentation part 41.6645425 magnetization
Broyden mixing:
rms(total) = 0.58529E-01 rms(broyden)= 0.58500E-01
rms(prec ) = 0.66630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
2.5567 1.6663 1.0249 1.0249 0.6680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77683.94262017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25311300
PAW double counting = 82956.35125038 -82559.99551863
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5335.52847137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98326903 eV
energy without entropy = -846.99486486 energy(sigma->0) = -846.98713431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1195155E-04 (-0.6459277E-03)
number of electron 559.9999792 magnetization
augmentation part 41.6781766 magnetization
Broyden mixing:
rms(total) = 0.32831E-01 rms(broyden)= 0.32828E-01
rms(prec ) = 0.41557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
2.4984 2.2754 1.0320 1.0320 1.0194 1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77694.78254832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35823141
PAW double counting = 82743.50390286 -82347.06645471
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5324.87536607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98325708 eV
energy without entropy = -846.99485291 energy(sigma->0) = -846.98712235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1529028E-02 (-0.6918163E-03)
number of electron 559.9999792 magnetization
augmentation part 41.6785578 magnetization
Broyden mixing:
rms(total) = 0.11548E-01 rms(broyden)= 0.11536E-01
rms(prec ) = 0.20451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
2.9468 2.5192 1.1472 1.1472 0.9055 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77711.86687557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49950105
PAW double counting = 82418.43470880 -82021.93156959
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5307.99952855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98478610 eV
energy without entropy = -846.99638194 energy(sigma->0) = -846.98865138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3147669E-02 (-0.4102702E-03)
number of electron 559.9999792 magnetization
augmentation part 41.6838559 magnetization
Broyden mixing:
rms(total) = 0.13208E-01 rms(broyden)= 0.13202E-01
rms(prec ) = 0.17347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
3.1155 2.5409 1.1485 1.1485 1.1418 1.1418 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77724.13527273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56826928
PAW double counting = 82327.39935487 -81930.84996377
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5295.84929918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98793377 eV
energy without entropy = -846.99952961 energy(sigma->0) = -846.99179905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3705621E-02 (-0.2610114E-03)
number of electron 559.9999792 magnetization
augmentation part 41.6827456 magnetization
Broyden mixing:
rms(total) = 0.92367E-02 rms(broyden)= 0.92286E-02
rms(prec ) = 0.12149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6020
3.5069 2.3850 2.3195 1.1207 1.1207 0.9138 1.0262 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77731.39726647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59663654
PAW double counting = 82373.32117469 -81976.77176885
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5288.61939306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99163939 eV
energy without entropy = -847.00323523 energy(sigma->0) = -846.99550467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4799293E-02 (-0.1157868E-03)
number of electron 559.9999792 magnetization
augmentation part 41.6813293 magnetization
Broyden mixing:
rms(total) = 0.35603E-02 rms(broyden)= 0.35543E-02
rms(prec ) = 0.53229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
4.7919 2.7778 2.4835 1.0743 1.0743 1.0886 1.0886 0.8848 0.9173 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77740.22943346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62936805
PAW double counting = 82474.15273596 -82077.60909633
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.81899066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99643869 eV
energy without entropy = -847.00803452 energy(sigma->0) = -847.00030397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2132846E-02 (-0.4264764E-04)
number of electron 559.9999792 magnetization
augmentation part 41.6798004 magnetization
Broyden mixing:
rms(total) = 0.35840E-02 rms(broyden)= 0.35825E-02
rms(prec ) = 0.42504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7004
5.2838 2.8142 2.4724 0.9992 0.9992 1.1334 1.1334 1.0190 1.0190 0.8557
0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77744.31899513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63610742
PAW double counting = 82486.26485001 -82089.72585946
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.73365213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99857153 eV
energy without entropy = -847.01016737 energy(sigma->0) = -847.00243681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.9966967E-03 (-0.1557771E-04)
number of electron 559.9999792 magnetization
augmentation part 41.6798902 magnetization
Broyden mixing:
rms(total) = 0.23100E-02 rms(broyden)= 0.23086E-02
rms(prec ) = 0.27974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7326
5.6551 2.8171 2.4559 1.3599 1.3599 1.2857 1.0486 1.0486 0.8907 0.8907
0.9896 0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77745.40822794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63222234
PAW double counting = 82471.92367216 -82075.38548750
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.64072506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99956823 eV
energy without entropy = -847.01116407 energy(sigma->0) = -847.00343351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.7471973E-03 (-0.2731008E-05)
number of electron 559.9999792 magnetization
augmentation part 41.6801361 magnetization
Broyden mixing:
rms(total) = 0.12612E-02 rms(broyden)= 0.12609E-02
rms(prec ) = 0.16286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8696
6.9130 3.2249 2.5433 2.4478 0.9626 0.9626 1.1754 1.1754 0.8685 1.0308
1.0308 0.9847 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77746.12960945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62865230
PAW double counting = 82460.71194391 -82064.17456031
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.91571963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00031543 eV
energy without entropy = -847.01191126 energy(sigma->0) = -847.00418071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.5151630E-03 (-0.3366918E-05)
number of electron 559.9999792 magnetization
augmentation part 41.6804877 magnetization
Broyden mixing:
rms(total) = 0.74317E-03 rms(broyden)= 0.74263E-03
rms(prec ) = 0.88854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8658
7.0989 3.3975 2.6292 2.4749 1.2677 1.2677 0.9898 0.9898 1.0307 1.0307
0.8809 0.8809 1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77746.79361022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62573634
PAW double counting = 82454.35366777 -82057.81710043
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.24850180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00083059 eV
energy without entropy = -847.01242643 energy(sigma->0) = -847.00469587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1025033E-03 (-0.3276141E-05)
number of electron 559.9999792 magnetization
augmentation part 41.6802895 magnetization
Broyden mixing:
rms(total) = 0.67533E-03 rms(broyden)= 0.67413E-03
rms(prec ) = 0.74547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8284
7.3973 3.5565 2.8058 2.4740 1.2594 1.2594 0.9883 0.9883 1.1293 1.1293
0.9374 0.8577 0.8577 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77746.92805098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62851901
PAW double counting = 82455.24361570 -82058.70679840
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.11719619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00093309 eV
energy without entropy = -847.01252893 energy(sigma->0) = -847.00479837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2982321E-04 (-0.3753605E-06)
number of electron 559.9999792 magnetization
augmentation part 41.6804202 magnetization
Broyden mixing:
rms(total) = 0.59076E-03 rms(broyden)= 0.59070E-03
rms(prec ) = 0.63481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8213
7.4004 3.7297 2.8259 2.4630 1.4688 1.3223 1.3223 1.0515 1.0515 0.8523
0.9015 0.9015 0.9730 0.9730 0.9516 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77746.97677588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62821667
PAW double counting = 82454.64379164 -82058.10603659
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.06913650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00096292 eV
energy without entropy = -847.01255875 energy(sigma->0) = -847.00482819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1761347E-04 (-0.1931487E-06)
number of electron 559.9999792 magnetization
augmentation part 41.6804227 magnetization
Broyden mixing:
rms(total) = 0.29520E-03 rms(broyden)= 0.29509E-03
rms(prec ) = 0.32758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9061
7.9068 4.6299 2.9322 2.4825 2.1830 1.2768 1.2768 1.0009 1.0009 1.0251
1.0251 0.8760 0.8760 1.0018 1.0018 0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77747.00828683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62889648
PAW double counting = 82456.51861396 -82059.98035481
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.03882709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00098053 eV
energy without entropy = -847.01257637 energy(sigma->0) = -847.00484581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8310111E-05 (-0.1524239E-06)
number of electron 559.9999792 magnetization
augmentation part 41.6804227 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45818.15021093
-Hartree energ DENC = -77747.06344822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62946367
PAW double counting = 82457.35818100 -82060.81961233
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.98455072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00098884 eV
energy without entropy = -847.01258468 energy(sigma->0) = -847.00485412
--------------------------------------------------------------------------------------------------------
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 -90.3032 2 -90.2970 3 -90.2616 4 -89.9475 5 -90.0555
6 -90.2160 7 -90.4337 8 -90.1754 9 -90.2368 10 -90.3146
11 -89.9185 12 -90.4340 13 -90.2030 14 -90.3742 15 -90.4556
16 -90.2769 17 -91.1805 18 -89.9636 19 -90.3941 20 -90.1871
21 -90.4547 22 -90.2390 23 -90.1670 24 -90.5944 25 -89.9412
26 -90.5845 27 -90.1806 28 -91.1815 29 -90.7647 30 -90.6774
31 -90.5467 32 -75.4329 33 -76.3065 34 -76.1474 35 -76.0206
36 -76.4483 37 -76.1195 38 -76.1387 39 -75.9437 40 -76.0562
41 -76.2421 42 -76.0640 43 -75.7130 44 -76.1937 45 -76.3166
46 -76.1917 47 -76.7352 48 -75.4626 49 -75.9600 50 -76.0980
51 -76.1970 52 -76.4131 53 -76.2112 54 -76.1555 55 -76.2511
56 -76.0431 57 -76.3651 58 -76.0430 59 -76.3880 60 -76.1144
61 -76.0666 62 -76.4737 63 -75.4648 64 -76.5168 65 -76.1289
66 -76.9235 67 -76.5033 68 -76.4274 69 -76.1118 70 -76.5738
71 -76.0661 72 -76.3597 73 -76.0512 74 -76.5333 75 -76.2702
76 -76.7907 77 -76.2884 78 -76.4071 79 -75.4919 80 -76.1080
81 -76.0831 82 -76.4777 83 -76.4847 84 -76.2428 85 -76.1551
86 -76.9299 87 -76.0411 88 -76.5218 89 -76.0330 90 -76.4823
91 -76.1741 92 -76.1897 93 -76.1853 94 -76.4677 95 -76.5291
96 -76.5945 97 -76.2589 98 -76.3918 99 -76.1460 100 -76.2041
101 -74.8120 102 -38.9206 103 -40.6576 104 -38.9564 105 -40.6062
106 -38.9380 107 -40.7090 108 -38.9673 109 -40.6873 110 -40.5005
111 -40.3210 112 -40.5334 113 -40.2914 114 -40.2112 115 -40.4344
116 -39.4847 117 -38.4545
E-fermi : -1.3189 XC(G=0): -6.1532 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.2733 2.00000
251 -3.2402 2.00000
252 -3.2169 2.00000
253 -3.1969 2.00000
254 -3.1829 2.00000
255 -3.1715 2.00000
256 -3.1457 2.00000
257 -3.1222 2.00000
258 -3.1059 2.00000
259 -3.0927 2.00000
260 -3.0747 2.00000
261 -3.0513 2.00000
262 -3.0289 2.00000
263 -3.0281 2.00000
264 -3.0037 2.00000
265 -2.9872 2.00000
266 -2.9641 2.00000
267 -2.9573 2.00000
268 -2.9453 2.00000
269 -2.8664 2.00000
270 -2.8387 2.00000
271 -2.8054 2.00000
272 -2.7522 2.00000
273 -2.7186 2.00000
274 -2.6888 2.00000
275 -2.6541 2.00000
276 -2.5560 2.00000
277 -2.4972 2.00000
278 -2.4661 2.00000
279 -2.4196 2.00000
280 -1.4872 1.99997
281 2.5541 -0.00000
282 3.1396 -0.00000
283 3.6267 -0.00000
284 3.9812 -0.00000
285 4.3844 0.00000
286 4.4668 0.00000
287 4.4962 0.00000
288 4.5773 0.00000
289 4.6134 0.00000
290 4.7740 0.00000
291 4.8465 0.00000
292 5.0415 0.00000
293 5.1656 0.00000
294 5.1980 0.00000
295 5.2403 0.00000
296 5.2895 0.00000
297 5.3503 0.00000
298 5.3728 0.00000
299 5.4150 0.00000
300 5.4838 0.00000
301 5.5784 0.00000
302 5.6361 0.00000
303 5.7069 0.00000
304 5.7247 0.00000
305 5.8556 0.00000
306 5.9078 0.00000
307 5.9681 0.00000
308 6.0265 0.00000
309 6.0663 0.00000
310 6.1161 0.00000
311 6.1883 0.00000
312 6.2251 0.00000
313 6.2526 0.00000
314 6.2761 0.00000
315 6.3334 0.00000
316 6.3460 0.00000
317 6.3775 0.00000
318 6.4097 0.00000
319 6.4406 0.00000
320 6.5045 0.00000
321 6.5371 0.00000
322 6.5507 0.00000
323 6.5780 0.00000
324 6.5818 0.00000
325 6.6382 0.00000
326 6.6524 0.00000
327 6.6632 0.00000
328 6.7529 0.00000
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331 6.8247 0.00000
332 6.8360 0.00000
333 6.8567 0.00000
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335 6.8996 0.00000
336 6.9271 0.00000
337 6.9858 0.00000
338 7.0078 0.00000
339 7.0593 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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3 -21.7991 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
19.209 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.017 -0.011 0.057 6.441 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.010 -1.964 -0.017 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 57493.17185 57433.65811-69108.86835 -95.78632 415.90660 -145.76146
Hartree 67423.93451 67140.06820-56816.83118 -0.17773 449.58162 -103.80211
E(xc) -2610.84115 -2609.30913 -2610.82892 0.56528 -0.17452 -0.27574
Local ************************118021.94484 96.18435 -885.03319 223.32473
n-local -799.99578 -795.90226 -781.63913 -10.95687 -4.33231 0.12558
augment 335.33819 332.30750 329.72745 1.19963 1.61999 1.64039
Kinetic 10529.95143 10479.89814 10437.70548 15.72820 24.61951 22.26723
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4246780 -24.4620306 -45.1926110 6.7565429 2.1876876 -2.4814042
in kB -11.8297370 -17.6185729 -32.5496001 4.8663435 1.5756637 -1.7872106
external PRESSURE = -20.6659700 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
-----------------------------------------------------------------------------------------------
0.489E+01 0.111E+02 0.733E+02 -.444E+01 -.102E+02 -.732E+02 -.445E+00 -.737E+00 -.476E-01 -.192E-04 -.115E-03 -.268E-03
0.229E+01 0.782E+01 0.231E+03 -.245E+01 -.761E+01 -.231E+03 0.769E-01 -.258E+00 -.310E+00 -.108E-04 -.532E-04 0.173E-03
0.432E+02 0.568E+02 -.459E+03 -.433E+02 -.577E+02 0.458E+03 0.994E-01 0.898E+00 0.313E-01 0.264E-06 -.313E-03 0.372E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.113E-03 -.984E-04 0.207E-03
0.189E+02 0.627E+00 -.773E+02 -.161E+02 0.795E+00 0.778E+02 -.295E+01 -.894E+00 -.120E+01 -.110E-03 -.812E-04 -.503E-03
0.813E+01 0.292E+00 0.375E+03 -.795E+01 -.109E+00 -.375E+03 -.188E+00 -.170E+00 0.289E+00 -.761E-04 -.401E-04 0.411E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.293E-04 0.274E-04 0.970E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.138E-04 -.859E-04 0.500E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.513E-05 0.294E-04 0.438E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.687E-05 0.599E-04 -.446E-04
-.349E+02 0.380E+02 -.272E+02 0.407E+02 -.409E+02 0.228E+02 -.584E+01 0.290E+01 0.435E+01 -.240E-04 -.466E-04 0.248E-04
0.460E+02 0.541E+02 -.967E+02 -.518E+02 -.587E+02 0.933E+02 0.581E+01 0.460E+01 0.334E+01 -.174E-04 -.115E-03 0.617E-04
0.475E+02 -.761E+02 -.145E+03 -.525E+02 0.827E+02 0.145E+03 0.499E+01 -.661E+01 0.529E+00 -.954E-04 -.276E-05 0.135E-03
-.262E+02 0.753E+02 -.163E+03 0.288E+02 -.830E+02 0.164E+03 -.260E+01 0.774E+01 -.557E+00 0.527E-04 -.748E-04 0.267E-03
0.289E+02 -.276E+01 -.205E+03 -.325E+02 0.291E+00 0.211E+03 0.360E+01 0.251E+01 -.691E+01 0.105E-04 0.530E-04 0.372E-03
-.864E+02 0.600E+01 -.164E+03 0.936E+02 -.655E+01 0.167E+03 -.767E+01 0.555E+00 -.253E+01 -.736E-04 0.722E-04 0.112E-03
-.612E+02 0.280E+02 -.122E+03 0.724E+02 -.343E+02 0.123E+03 -.865E+01 0.485E+01 -.990E+00 -.174E-03 0.884E-04 0.932E-04
0.381E+02 -.252E+02 -.592E+02 -.394E+02 0.253E+02 0.542E+02 0.208E+01 -.410E+00 0.677E+01 -.357E-04 0.491E-04 0.284E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.220E+02 0.973E+02 -.298E-12 -.149E-12 -.125E-11 0.140E+03 0.221E+02 -.973E+02 -.638E-03 0.559E-03 0.266E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.005764 0.077380 0.073046
3.65212 1.18156 7.18930 -0.084667 -0.052898 -0.083063
2.94914 0.85539 14.25998 -0.030673 -0.039120 -0.080501
0.98910 3.84707 3.50002 -0.007174 -0.018047 -0.034314
0.92085 3.69558 10.83033 -0.099623 0.526817 -0.608323
3.43530 3.58730 5.34971 -0.010652 0.012305 -0.085654
3.37039 3.35314 12.55550 0.053848 0.096252 0.134389
1.26609 6.12413 8.94221 -0.115525 -0.246870 0.232686
3.70954 6.05660 7.17783 -0.030373 0.002378 0.034837
3.20825 5.73973 14.47412 0.061505 -0.009131 -0.079068
1.11662 8.70475 3.42756 0.000581 -0.008874 -0.042170
0.87078 8.50959 10.85368 0.305171 -0.168470 -0.081399
3.51474 8.46827 5.34655 -0.019889 -0.031175 -0.094929
3.38056 8.17449 12.62997 0.074427 -0.202160 0.076953
6.09869 1.66134 9.05363 0.038520 -0.037725 -0.230642
8.48284 0.93746 7.21389 0.069375 -0.035553 -0.114996
7.93783 1.17858 14.45035 0.049991 0.000152 -0.051364
5.82459 3.56938 3.47336 0.044285 -0.008015 -0.015651
5.85726 4.11193 10.79327 -0.245685 0.854790 -0.175538
8.26296 3.36034 5.36980 0.008855 0.067070 -0.089397
8.18538 3.43267 12.55408 -0.000828 0.020611 -0.018913
6.17059 6.58832 9.01652 -0.058770 -0.082867 0.105474
8.54518 5.86533 7.14066 0.070961 0.014674 0.013693
7.96144 6.38098 15.22729 -0.040220 -0.043682 -0.057284
5.89578 8.44666 3.45139 0.049696 -0.008568 0.001265
5.76001 8.98597 10.84576 0.400656 -0.648033 0.551410
8.36136 8.25931 5.29831 0.010726 0.003976 -0.108475
8.21269 8.32927 12.75509 0.007169 0.006397 -0.008749
9.40178 3.75657 15.25858 0.028147 0.004887 0.009365
5.29659 2.11142 15.17736 -0.025950 0.101024 0.006205
5.47853 5.02736 16.25568 1.411322 -0.322169 0.665427
0.70693 0.14143 2.41478 -0.016816 -0.015148 0.022297
0.80354 0.27316 10.26625 -0.109558 -0.000584 -0.050129
2.94701 2.33916 6.28181 0.005286 0.007331 0.036902
2.89811 1.81116 12.92913 -0.001247 -0.056514 0.002246
1.51405 2.61122 2.51433 0.000660 0.037522 0.011566
1.53129 2.68814 9.71572 -0.023604 -0.172523 -0.065457
4.08418 4.76374 6.26957 0.020691 -0.068237 -0.005598
3.50880 4.24535 13.92943 0.024826 -0.111196 -0.034537
4.54227 3.00340 4.30632 0.032240 -0.020474 0.012131
4.37915 3.64663 11.25426 -0.506722 -0.685963 1.146497
2.17960 4.23687 4.54798 -0.037826 0.020019 0.020941
1.95042 3.96924 12.01772 0.000822 -0.004171 -0.004153
2.61443 0.67776 8.34077 0.028744 -0.005658 -0.013390
1.48548 0.65885 14.94579 -0.045758 -0.015385 -0.008578
0.14594 1.40314 7.86828 -0.036018 0.027173 -0.023331
8.74781 2.22752 15.43068 -0.009629 0.002307 0.000462
0.50429 5.06347 2.56386 -0.008592 -0.017171 0.023455
0.70026 5.12930 10.09721 -0.298712 0.186057 -0.504326
3.01379 7.22496 6.27768 -0.013106 0.050637 -0.007176
3.70034 6.69950 13.23740 0.042824 0.151190 0.112781
1.62502 7.42434 2.49227 0.003470 0.006533 0.023914
1.41301 7.57706 9.64875 -0.030199 0.141038 0.049786
4.11910 9.66193 6.27926 0.020728 -0.023655 0.026251
3.68419 9.20960 13.84604 -0.002358 0.049508 0.025341
4.65353 7.88023 4.34164 0.015109 0.004357 0.032415
4.29534 8.47306 11.32413 0.138727 -0.031128 -0.030574
2.28489 9.10392 4.49575 -0.011917 0.025602 0.035111
1.83313 8.39892 12.16821 -0.011222 -0.007796 -0.002939
2.70938 5.61923 8.39061 0.069027 0.020728 -0.070742
0.28934 6.25201 7.65414 -0.014732 0.067457 -0.080543
8.92538 5.19748 15.92625 0.036110 0.011146 0.039819
5.44646 9.61874 2.44216 0.012112 -0.011119 0.014560
5.61774 0.77526 10.33697 0.063516 -0.055530 0.257091
7.97477 1.89250 6.00260 -0.026112 0.024020 0.041268
7.65863 1.95441 13.03027 0.003438 -0.021787 0.020414
6.34807 2.30089 2.53032 -0.009621 0.026370 0.007592
6.42912 3.15709 9.60395 0.083032 -0.054734 0.198708
8.57548 4.32833 6.63677 -0.010590 -0.087122 -0.032077
9.02338 4.15488 13.72166 0.034072 0.008355 0.017797
9.51132 3.20221 4.34874 0.052669 -0.032163 0.003937
9.23204 3.17467 11.40587 1.083864 -0.336813 -1.734293
6.98899 3.94268 4.55149 -0.044742 0.013124 0.015072
6.89119 4.23610 12.04894 0.020128 -0.000900 -0.011907
7.40348 0.94330 8.42361 -0.098923 0.025314 0.085521
6.50691 0.96869 15.23833 -0.015883 -0.062021 -0.003070
4.96210 1.80524 7.91040 0.076459 0.017838 0.095271
3.83233 1.48882 15.49632 0.022806 -0.023110 0.011462
5.40975 4.75821 2.47045 -0.008218 -0.001966 -0.007683
5.73783 5.63544 10.25661 -0.193556 0.057429 -0.329536
8.05979 6.77225 5.88408 -0.032426 0.040803 0.007993
8.20873 6.98634 13.70064 0.074258 0.001854 0.015443
6.38818 7.16377 2.51243 0.008906 0.017826 0.014247
6.32809 8.08806 9.62085 -0.020292 0.127777 -0.047233
8.67768 9.19784 6.59030 0.012314 -0.022035 0.021759
8.64457 9.52451 13.90905 0.003118 0.040793 0.006942
9.60864 8.12604 4.27782 0.060906 -0.026533 0.023274
9.13650 8.06737 11.37972 -0.698503 0.439558 1.641234
7.09137 8.85605 4.48321 -0.051201 0.036906 0.002959
6.76593 8.82007 12.15865 0.007309 0.001917 -0.004259
7.57319 6.05444 8.42243 -0.024289 -0.005066 -0.001705
6.50201 5.67076 15.14700 -0.224960 -0.108078 -0.041849
5.07830 6.63346 7.82361 0.010914 0.022542 -0.043099
4.06677 5.73716 15.90961 -0.717424 0.221785 -0.158239
5.56096 3.37936 16.14918 -0.103266 0.148946 -0.158979
5.25082 2.54750 13.58051 -0.029674 -0.040334 -0.010911
8.05795 7.56335 16.35330 0.031807 0.032246 0.019094
1.17888 3.57907 15.80236 -0.020153 0.016171 -0.017595
1.67957 6.24991 14.76561 0.247929 -0.070643 0.310390
5.97127 5.33581 17.81691 -0.421802 0.185655 -0.445127
3.53048 6.77578 18.73139 -3.438333 1.792850 -1.518400
1.01464 1.08523 2.51103 0.002828 -0.016154 -0.013480
1.95568 2.89529 1.69761 0.007212 -0.015323 -0.005179
0.94436 5.95778 2.56480 0.010427 0.012055 -0.011774
2.05618 7.67303 1.65822 -0.000165 -0.015954 0.001441
5.78160 0.81113 2.52924 0.002196 -0.014974 -0.027749
6.72430 2.56641 1.67514 0.000129 -0.011924 0.003521
5.78424 5.68039 2.53562 0.012871 0.019628 -0.010789
6.77779 7.41649 1.65929 0.003939 -0.018358 0.004828
5.99420 2.17442 13.05624 0.028485 -0.002192 -0.047420
0.80037 0.10649 14.51981 -0.000133 0.014884 0.009951
7.46408 8.32677 16.26052 0.011281 0.000754 0.020186
1.46844 2.64606 15.85484 0.013264 -0.016484 0.009212
1.27200 5.93560 15.59611 0.026295 0.043003 -0.068512
6.90753 5.25758 18.09144 -0.435747 0.008741 -0.351124
4.33222 6.32145 18.79318 2.587042 -1.469843 -0.188865
3.26546 6.81466 17.75113 0.828264 -0.256338 1.844921
-----------------------------------------------------------------------------------
total drift: 0.095203 0.022062 0.000114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0009888397 eV
energy without entropy= -847.0125846763 energy(sigma->0) = -847.00485412
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.500 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.961 0.483 2.066
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 0.622 0.983 0.514 2.119
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.471 2.035
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.940
29 0.623 0.959 0.477 2.060
30 0.628 0.974 0.491 2.093
31 0.619 0.955 0.480 2.055
32 1.239 2.972 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 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
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 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 0.006 4.226
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.240 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.986 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.973 0.006 4.217
95 1.233 2.984 0.005 4.222
96 1.244 2.985 0.010 4.239
97 1.244 2.956 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.246 2.953 0.011 4.209
100 1.235 2.957 0.009 4.200
101 1.246 2.949 0.015 4.211
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 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.156
115 0.149 0.006 0.000 0.154
116 0.171 0.007 0.001 0.179
117 0.144 0.005 0.000 0.149
--------------------------------------------------
tot 108.12 239.30 16.10 363.52
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1016.684
User time (sec): 824.216
System time (sec): 192.469
Elapsed time (sec): 1018.823
Maximum memory used (kb): 944284.
Average memory used (kb): N/A
Minor page faults: 310921
Major page faults: 0
Voluntary context switches: 23155