iterations/neb0_image01_iter66_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 20:36:55
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 0.302 0.088 0.608- 55 1.62 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 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
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 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 55 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 0.353 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 0.818 0.654 0.649- 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 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.567 0.514 0.693- 92 1.63 100 1.64 94 1.64 95 1.64
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 0.551- 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 0.361 0.435 0.594- 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 0.151 0.068 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 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 0.384 0.689 0.566- 14 1.62 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- 3 1.62 14 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 0.189 0.859 0.519- 14 1.63 12 1.64
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 0.917 0.534 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 0.927 0.427 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 0.098 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 0.845 0.718 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 0.888 0.978 0.593- 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 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.579 0.645- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.679- 31 1.64 10 1.66
95 0.573 0.346 0.688- 30 1.62 31 1.64
96 0.538 0.259 0.579- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.178 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.555 0.758- 115 0.97 31 1.64
101 0.364 0.694 0.800- 117 0.98 116 0.99
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 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.134 0.609 0.667- 99 0.97
115 0.703 0.541 0.770- 100 0.97
116 0.453 0.646 0.801- 101 0.99
117 0.346 0.694 0.759- 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)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301858740 0.087661170 0.608281900
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345994200 0.344003390 0.535974200
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331703350 0.588664340 0.618311570
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347893890 0.837718780 0.539360870
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814971720 0.121304510 0.616677390
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840384360 0.353163660 0.535895330
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818307840 0.654303520 0.649400830
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843455840 0.855325460 0.544400990
0.965634590 0.385813580 0.651273370
0.543832580 0.215417700 0.647117050
0.566621150 0.514275310 0.692554660
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296948100 0.185599440 0.551471780
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360725620 0.435262040 0.594438410
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200300300 0.407335860 0.512956010
0.268303470 0.069554680 0.356021960
0.151386070 0.068420170 0.637479590
0.014977020 0.143995640 0.335854020
0.896867200 0.229530780 0.658736660
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384093020 0.688694790 0.566433940
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377585850 0.945421210 0.590894160
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188827960 0.858755850 0.519220350
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917478860 0.533767410 0.679904700
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786351340 0.201411260 0.556225540
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926987660 0.427103950 0.585667240
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707465510 0.435218530 0.514255210
0.759774050 0.096805540 0.359557990
0.667806170 0.097732220 0.649869300
0.509230030 0.185260820 0.337651730
0.393259500 0.152579570 0.661022540
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845498560 0.717685240 0.584733150
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888184580 0.978329690 0.593450620
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694701730 0.905278300 0.519021440
0.777189760 0.621330640 0.359507640
0.669493140 0.578791040 0.644519900
0.521155360 0.680751250 0.333947090
0.418228930 0.586678050 0.679115370
0.573010870 0.346115230 0.688096430
0.538413720 0.258906780 0.578882900
0.826530490 0.774787510 0.697899450
0.121829070 0.366696290 0.674098560
0.177507710 0.644103360 0.632844230
0.608386060 0.554744890 0.758082860
0.363960950 0.693621440 0.799805680
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
0.616117970 0.223109960 0.556520170
0.080857400 0.011343290 0.619659890
0.766987250 0.854251240 0.694369310
0.151105610 0.270754620 0.676546270
0.134163400 0.608875620 0.667316710
0.703007270 0.540671920 0.769742280
0.453017510 0.645596660 0.801301870
0.345929580 0.694008560 0.758749650
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
0.30185874 0.08766117 0.60828190
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34599420 0.34400339 0.53597420
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33170335 0.58866434 0.61831157
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34789389 0.83771878 0.53936087
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81497172 0.12130451 0.61667739
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84038436 0.35316366 0.53589533
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81830784 0.65430352 0.64940083
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84345584 0.85532546 0.54440099
0.96563459 0.38581358 0.65127337
0.54383258 0.21541770 0.64711705
0.56662115 0.51427531 0.69255466
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29694810 0.18559944 0.55147178
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36072562 0.43526204 0.59443841
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20030030 0.40733586 0.51295601
0.26830347 0.06955468 0.35602196
0.15138607 0.06842017 0.63747959
0.01497702 0.14399564 0.33585402
0.89686720 0.22953078 0.65873666
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38409302 0.68869479 0.56643394
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37758585 0.94542121 0.59089416
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18882796 0.85875585 0.51922035
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91747886 0.53376741 0.67990470
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78635134 0.20141126 0.55622554
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92698766 0.42710395 0.58566724
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70746551 0.43521853 0.51425521
0.75977405 0.09680554 0.35955799
0.66780617 0.09773222 0.64986930
0.50923003 0.18526082 0.33765173
0.39325950 0.15257957 0.66102254
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84549856 0.71768524 0.58473315
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88818458 0.97832969 0.59345062
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69470173 0.90527830 0.51902144
0.77718976 0.62133064 0.35950764
0.66949314 0.57879104 0.64451990
0.52115536 0.68075125 0.33394709
0.41822893 0.58667805 0.67911537
0.57301087 0.34611523 0.68809643
0.53841372 0.25890678 0.57888290
0.82653049 0.77478751 0.69789945
0.12182907 0.36669629 0.67409856
0.17750771 0.64410336 0.63284423
0.60838606 0.55474489 0.75808286
0.36396095 0.69362144 0.79980568
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
0.61611797 0.22310996 0.55652017
0.08085740 0.01134329 0.61965989
0.76698725 0.85425124 0.69436931
0.15110561 0.27075462 0.67654627
0.13416340 0.60887562 0.66731671
0.70300727 0.54067192 0.76974228
0.45301751 0.64559666 0.80130187
0.34592958 0.69400856 0.75874965
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94140816 0.85419849 14.25063370
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37147820 3.35207911 12.55663205
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23222359 5.73613370 14.48560560
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38998939 8.16299986 12.63597387
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94134523 1.18202996 14.44732056
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18897413 3.44133972 12.55478430
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97385345 6.37574288 15.21395484
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21890361 8.33456499 12.75405219
9.40945245 3.75949098 15.25782410
5.29927869 2.09909900 15.16045117
5.52133780 5.01126319 16.22494896
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89355731 1.80854034 12.91970439
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51502587 4.24133260 13.92631285
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95179022 3.96921097 12.01736926
2.61443487 0.67776306 8.34076855
1.47515431 0.66670803 14.93466784
0.14594088 1.40313959 7.86828051
8.73936099 2.23662137 15.43267167
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74272530 6.71086242 13.27023309
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67931735 9.21248681 13.84327929
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.84000007 8.36799180 12.16412821
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94020761 5.20120045 15.92858974
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66245909 1.96261577 13.03107396
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03286440 4.16183756 13.72082469
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89377032 4.24090863 12.04780650
7.40348147 0.94330416 8.42360953
6.50731702 0.95233403 15.22493000
4.96210037 1.80524071 7.91039668
3.83204641 1.48678416 15.48622454
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23880853 6.99335464 13.69894112
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65475477 9.53315756 13.90317122
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76939596 8.82132144 12.15946821
7.57318572 6.05444458 8.42242995
6.52375539 5.63992511 15.09960597
5.07830460 6.63345802 7.82360556
4.07535653 5.71677866 15.91009757
5.58360128 3.37265756 16.12050297
5.24647558 2.52287051 13.56188334
8.05397758 7.54977743 16.35016499
1.18714144 3.57320599 15.79256535
1.72969193 6.27634925 14.82607211
5.92830845 5.40561173 17.76012266
3.54655196 6.75886927 18.73759153
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
6.00365066 2.17405485 13.03797646
0.78790038 0.11053265 14.51719361
7.47376920 8.32409744 16.26746200
1.47242142 2.63831966 15.84990952
1.30733110 5.93307888 15.63368234
6.85032780 5.26848020 18.03327582
4.41434758 6.29090045 18.77264379
3.37084852 6.76264149 17.77574400
--------------------------------------------------------------------------------------------------------
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 426174. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12108. 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 1361
Maximum index for augmentation-charges 1352 (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) : 0.4231970E+04 (-0.2386366E+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 = 45970.24367892
-Hartree energ DENC = -76075.55503575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82540575
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00761590
eigenvalues EBANDS = -1935.59612655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.97022287 eV
energy without entropy = 4231.97783877 energy(sigma->0) = 4231.97276150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662567E+04 (-0.4559637E+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 = 45970.24367892
-Hartree energ DENC = -76075.55503575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82540575
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02194141
eigenvalues EBANDS = -6598.19313887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.59723215 eV
energy without entropy = -430.61917356 energy(sigma->0) = -430.60454595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128767E+03 (-0.5106556E+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 = 45970.24367892
-Hartree energ DENC = -76075.55503575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82540575
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01178434
eigenvalues EBANDS = -7111.05966967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.47392001 eV
energy without entropy = -943.48570435 energy(sigma->0) = -943.47784813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1222025E+02 (-0.1217542E+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 = 45970.24367892
-Hartree energ DENC = -76075.55503575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82540575
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01175258
eigenvalues EBANDS = -7123.27988629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69416839 eV
energy without entropy = -955.70592097 energy(sigma->0) = -955.69808592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3951106E+00 (-0.3945714E+00)
number of electron 559.9999918 magnetization
augmentation part 51.8829991 magnetization
Broyden mixing:
rms(total) = 0.81252E+01 rms(broyden)= 0.81196E+01
rms(prec ) = 0.84368E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -76075.55503575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82540575
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01174615
eigenvalues EBANDS = -7123.67499044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.08927897 eV
energy without entropy = -956.10102512 energy(sigma->0) = -956.09319436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080367E+03 (-0.4708906E+02)
number of electron 559.9999930 magnetization
augmentation part 42.2399978 magnetization
Broyden mixing:
rms(total) = 0.37636E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77380.69624605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79094990
PAW double counting = 45919.82556212 -45523.18899747
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.75625450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.05254026 eV
energy without entropy = -848.06413608 energy(sigma->0) = -848.05640553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4648359E+00 (-0.1439188E+01)
number of electron 559.9999930 magnetization
augmentation part 41.5612482 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.2794 1.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77589.08212347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94614949
PAW double counting = 65588.27220437 -65191.30281708
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.39356346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58770440 eV
energy without entropy = -847.59930024 energy(sigma->0) = -847.59156968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3379433E+00 (-0.9610568E-01)
number of electron 559.9999930 magnetization
augmentation part 41.7749571 magnetization
Broyden mixing:
rms(total) = 0.59241E+00 rms(broyden)= 0.59239E+00
rms(prec ) = 0.60971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0864 1.0864 2.5001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77686.36120239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.92425002
PAW double counting = 75650.48677688 -75253.57160748
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.70042393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24976114 eV
energy without entropy = -847.26135698 energy(sigma->0) = -847.25362642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4664501E-01 (-0.4114951E-01)
number of electron 559.9999930 magnetization
augmentation part 41.6998990 magnetization
Broyden mixing:
rms(total) = 0.85630E-01 rms(broyden)= 0.85586E-01
rms(prec ) = 0.96253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.5225 1.0367 1.0367 1.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77810.64473390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83509477
PAW double counting = 83487.72415248 -83091.38242362
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.70765162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20311614 eV
energy without entropy = -847.21471198 energy(sigma->0) = -847.20698142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6410894E-02 (-0.7029021E-02)
number of electron 559.9999930 magnetization
augmentation part 41.6572765 magnetization
Broyden mixing:
rms(total) = 0.59103E-01 rms(broyden)= 0.59074E-01
rms(prec ) = 0.67399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
2.5553 1.6608 1.0260 1.0260 0.6577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77833.83732289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38893892
PAW double counting = 83058.93166505 -82662.55354223
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.11171164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20952703 eV
energy without entropy = -847.22112288 energy(sigma->0) = -847.21339231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1895316E-03 (-0.6443045E-03)
number of electron 559.9999930 magnetization
augmentation part 41.6704931 magnetization
Broyden mixing:
rms(total) = 0.33162E-01 rms(broyden)= 0.33159E-01
rms(prec ) = 0.42117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
2.5003 2.2737 1.0290 1.0290 1.0189 1.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77844.70280159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49419567
PAW double counting = 82843.34449556 -82446.88417202
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.43350088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20933750 eV
energy without entropy = -847.22093334 energy(sigma->0) = -847.21320278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1448406E-02 (-0.7043791E-03)
number of electron 559.9999930 magnetization
augmentation part 41.6711349 magnetization
Broyden mixing:
rms(total) = 0.11672E-01 rms(broyden)= 0.11660E-01
rms(prec ) = 0.20768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5072
2.9668 2.5195 1.1500 1.1500 0.9061 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77861.91734220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63541200
PAW double counting = 82518.42621860 -82121.89773071
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5310.42978935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21078591 eV
energy without entropy = -847.22238175 energy(sigma->0) = -847.21465119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3434696E-02 (-0.4436469E-03)
number of electron 559.9999930 magnetization
augmentation part 41.6762191 magnetization
Broyden mixing:
rms(total) = 0.13475E-01 rms(broyden)= 0.13469E-01
rms(prec ) = 0.17581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
3.1387 2.5401 1.1450 1.1450 1.1495 1.1495 0.8830 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77874.53172970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70624049
PAW double counting = 82425.76014493 -82029.18433120
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.93699087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21422060 eV
energy without entropy = -847.22581645 energy(sigma->0) = -847.21808588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3993920E-02 (-0.2780385E-03)
number of electron 559.9999930 magnetization
augmentation part 41.6753416 magnetization
Broyden mixing:
rms(total) = 0.93888E-02 rms(broyden)= 0.93806E-02
rms(prec ) = 0.12262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6059
3.5007 2.4252 2.2701 1.1453 1.1453 0.8959 1.0288 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77881.73541112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73237678
PAW double counting = 82474.78975305 -82078.21458650
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.76279249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21821452 eV
energy without entropy = -847.22981037 energy(sigma->0) = -847.22207980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4987756E-02 (-0.1268178E-03)
number of electron 559.9999930 magnetization
augmentation part 41.6733416 magnetization
Broyden mixing:
rms(total) = 0.37450E-02 rms(broyden)= 0.37388E-02
rms(prec ) = 0.54496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7201
4.8735 2.7785 2.4849 1.0808 1.0808 1.0876 1.0876 0.9251 0.9251 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77890.45399962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76611691
PAW double counting = 82576.82674469 -82180.25987413
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.07463589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22320228 eV
energy without entropy = -847.23479812 energy(sigma->0) = -847.22706756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2149695E-02 (-0.3940053E-04)
number of electron 559.9999930 magnetization
augmentation part 41.6720660 magnetization
Broyden mixing:
rms(total) = 0.37222E-02 rms(broyden)= 0.37209E-02
rms(prec ) = 0.43751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7145
5.3467 2.8267 2.4697 1.0221 1.0221 1.2036 1.0240 1.0240 1.1158 0.9549
0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77894.45024430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77065926
PAW double counting = 82589.32505768 -82192.76203045
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.08123992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22535197 eV
energy without entropy = -847.23694782 energy(sigma->0) = -847.22921725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1028643E-02 (-0.2050906E-04)
number of electron 559.9999930 magnetization
augmentation part 41.6722917 magnetization
Broyden mixing:
rms(total) = 0.25595E-02 rms(broyden)= 0.25578E-02
rms(prec ) = 0.30274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
5.6610 2.8287 2.4589 1.3442 1.3442 1.2452 1.0567 1.0567 0.8732 0.8732
0.9911 0.9911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77895.47247675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76547123
PAW double counting = 82573.63656307 -82177.07398925
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.05439468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22638062 eV
energy without entropy = -847.23797646 energy(sigma->0) = -847.23024590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.7300005E-03 (-0.2808148E-05)
number of electron 559.9999930 magnetization
augmentation part 41.6725271 magnetization
Broyden mixing:
rms(total) = 0.13564E-02 rms(broyden)= 0.13561E-02
rms(prec ) = 0.17281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8749
6.9193 3.2536 2.5360 2.4874 0.9648 0.9648 1.1733 1.1733 1.0490 1.0490
0.8644 0.9694 0.9694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77896.15611531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76247989
PAW double counting = 82563.21737268 -82166.65569374
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.36759989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22711062 eV
energy without entropy = -847.23870646 energy(sigma->0) = -847.23097590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5667517E-03 (-0.4260335E-05)
number of electron 559.9999930 magnetization
augmentation part 41.6728577 magnetization
Broyden mixing:
rms(total) = 0.74338E-03 rms(broyden)= 0.74263E-03
rms(prec ) = 0.88463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8586
7.1013 3.4122 2.6046 2.4843 1.2476 1.2476 0.9848 0.9848 1.0264 1.0264
0.8664 0.8664 1.0835 1.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77896.87463317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75977330
PAW double counting = 82555.75220567 -82159.19130522
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.64616372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22767737 eV
energy without entropy = -847.23927321 energy(sigma->0) = -847.23154265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.9088782E-04 (-0.3213223E-05)
number of electron 559.9999930 magnetization
augmentation part 41.6725841 magnetization
Broyden mixing:
rms(total) = 0.68161E-03 rms(broyden)= 0.68044E-03
rms(prec ) = 0.75853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8143
7.3309 3.5277 2.7953 2.4787 1.2534 1.2534 0.9808 0.9808 1.1233 1.1233
0.9214 0.9214 0.9372 0.7933 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77897.00138323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76257613
PAW double counting = 82557.64861174 -82161.08741497
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.52260369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22776826 eV
energy without entropy = -847.23936410 energy(sigma->0) = -847.23163354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3361640E-04 (-0.3283562E-06)
number of electron 559.9999930 magnetization
augmentation part 41.6727309 magnetization
Broyden mixing:
rms(total) = 0.58559E-03 rms(broyden)= 0.58555E-03
rms(prec ) = 0.63559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8185
7.3994 3.7357 2.8032 2.4470 1.5981 1.2507 1.2507 1.0506 1.0506 0.8639
0.9045 0.9045 0.9809 0.9809 0.9374 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77897.04629456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76225971
PAW double counting = 82556.96227396 -82160.40003957
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.47844717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22780187 eV
energy without entropy = -847.23939772 energy(sigma->0) = -847.23166715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2081048E-04 (-0.2075055E-06)
number of electron 559.9999930 magnetization
augmentation part 41.6727673 magnetization
Broyden mixing:
rms(total) = 0.27144E-03 rms(broyden)= 0.27133E-03
rms(prec ) = 0.30821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
7.8303 4.6853 2.9257 2.4973 2.2098 1.2450 1.2450 0.9849 0.9849 0.9715
0.9715 1.0136 1.0136 1.0211 1.0211 0.8587 0.8587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77897.08951134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76282883
PAW double counting = 82559.21436049 -82162.65159957
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.43634685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22782268 eV
energy without entropy = -847.23941853 energy(sigma->0) = -847.23168796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9160693E-05 (-0.1615916E-06)
number of electron 559.9999930 magnetization
augmentation part 41.6727673 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45970.24367892
-Hartree energ DENC = -77897.15534485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76352520
PAW double counting = 82559.69894098 -82163.13589978
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.37149915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22783184 eV
energy without entropy = -847.23942769 energy(sigma->0) = -847.23169713
--------------------------------------------------------------------------------------------------------
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 -90.3095 2 -90.2973 3 -90.2463 4 -89.9469 5 -90.0535
6 -90.2154 7 -90.4127 8 -90.1667 9 -90.2346 10 -90.1947
11 -89.9176 12 -90.4391 13 -90.2021 14 -90.3659 15 -90.4580
16 -90.2786 17 -91.1966 18 -89.9636 19 -90.4003 20 -90.1870
21 -90.4749 22 -90.2390 23 -90.1653 24 -90.6548 25 -89.9409
26 -90.5893 27 -90.1802 28 -91.1893 29 -90.7799 30 -90.7186
31 -90.5082 32 -75.4322 33 -76.3267 34 -76.1473 35 -75.9977
36 -76.4478 37 -76.1189 38 -76.1375 39 -75.9485 40 -76.0559
41 -76.2303 42 -76.0632 43 -75.6976 44 -76.1945 45 -76.3103
46 -76.1957 47 -76.7569 48 -75.4618 49 -75.9565 50 -76.0961
51 -76.1947 52 -76.4117 53 -76.1874 54 -76.1551 55 -76.2231
56 -76.0424 57 -76.3541 58 -76.0422 59 -76.3571 60 -76.1098
61 -76.0617 62 -76.5020 63 -75.4647 64 -76.5191 65 -76.1297
66 -76.9428 67 -76.5039 68 -76.4316 69 -76.1111 70 -76.6026
71 -76.0658 72 -76.3681 73 -76.0511 74 -76.5519 75 -76.2724
76 -76.8037 77 -76.2893 78 -76.4039 79 -75.4920 80 -76.1080
81 -76.0821 82 -76.5193 83 -76.4845 84 -76.2444 85 -76.1554
86 -76.9540 87 -76.0405 88 -76.5296 89 -76.0326 90 -76.4878
91 -76.1738 92 -76.3058 93 -76.1841 94 -76.2885 95 -76.6367
96 -76.6081 97 -76.2966 98 -76.3982 99 -76.0575 100 -76.4918
101 -74.6843 102 -38.9200 103 -40.6569 104 -38.9554 105 -40.6045
106 -38.9381 107 -40.7101 108 -38.9672 109 -40.6871 110 -40.4928
111 -40.3137 112 -40.5665 113 -40.2861 114 -40.1728 115 -40.7304
116 -38.4750 117 -38.6839
E-fermi : -1.1894 XC(G=0): -6.1501 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8680 2.00000
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206 -4.2906 2.00000
207 -4.2780 2.00000
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210 -4.2107 2.00000
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250 -3.2876 2.00000
251 -3.2656 2.00000
252 -3.2563 2.00000
253 -3.2389 2.00000
254 -3.2136 2.00000
255 -3.1963 2.00000
256 -3.1691 2.00000
257 -3.1451 2.00000
258 -3.1290 2.00000
259 -3.0979 2.00000
260 -3.0787 2.00000
261 -3.0740 2.00000
262 -3.0513 2.00000
263 -3.0265 2.00000
264 -3.0035 2.00000
265 -2.9941 2.00000
266 -2.9823 2.00000
267 -2.9640 2.00000
268 -2.9450 2.00000
269 -2.8670 2.00000
270 -2.8383 2.00000
271 -2.8026 2.00000
272 -2.7454 2.00000
273 -2.7159 2.00000
274 -2.6874 2.00000
275 -2.6505 2.00000
276 -2.5556 2.00000
277 -2.4967 2.00000
278 -2.4485 2.00000
279 -2.4190 2.00000
280 -1.3577 1.99990
281 2.5529 -0.00000
282 3.1393 -0.00000
283 3.6267 -0.00000
284 4.0200 -0.00000
285 4.3790 0.00000
286 4.4670 0.00000
287 4.4971 0.00000
288 4.5670 0.00000
289 4.6175 0.00000
290 4.8091 0.00000
291 4.8399 0.00000
292 5.1047 0.00000
293 5.1616 0.00000
294 5.1932 0.00000
295 5.2412 0.00000
296 5.2904 0.00000
297 5.3698 0.00000
298 5.3771 0.00000
299 5.4510 0.00000
300 5.4859 0.00000
301 5.5901 0.00000
302 5.6418 0.00000
303 5.7121 0.00000
304 5.7179 0.00000
305 5.8522 0.00000
306 5.9094 0.00000
307 5.9959 0.00000
308 6.0354 0.00000
309 6.0892 0.00000
310 6.1204 0.00000
311 6.1911 0.00000
312 6.2236 0.00000
313 6.2528 0.00000
314 6.2706 0.00000
315 6.3401 0.00000
316 6.3484 0.00000
317 6.3646 0.00000
318 6.4119 0.00000
319 6.4545 0.00000
320 6.5135 0.00000
321 6.5487 0.00000
322 6.5565 0.00000
323 6.5827 0.00000
324 6.5930 0.00000
325 6.6340 0.00000
326 6.6559 0.00000
327 6.6656 0.00000
328 6.7466 0.00000
329 6.7665 0.00000
330 6.8025 0.00000
331 6.8294 0.00000
332 6.8464 0.00000
333 6.8584 0.00000
334 6.8772 0.00000
335 6.8816 0.00000
336 6.9262 0.00000
337 6.9938 0.00000
338 6.9985 0.00000
339 7.0350 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9553 2.00000
3 -21.8017 2.00000
4 -21.7057 2.00000
5 -21.6906 2.00000
6 -21.5938 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
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -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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-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ 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 57645.29151 57575.93208-69251.16849 -98.70961 444.72892 -170.42239
Hartree 67582.46304 67278.15955-56963.34893 -6.16407 467.95619 -112.16218
E(xc) -2610.94191 -2609.44845 -2611.04761 0.54068 -0.15316 -0.34375
Local ************************118312.73524 107.20970 -931.71812 253.45900
n-local -799.88205 -795.09038 -780.58088 -10.94404 -3.97927 -0.24497
augment 335.34096 332.13059 329.57378 1.11836 1.55755 1.87342
Kinetic 10531.49337 10479.03024 10439.21035 14.98037 23.36489 26.67720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2209518 -24.7469028 -41.0293497 8.0313958 1.7569985 -1.1636632
in kB -13.1234882 -17.8237498 -29.5510460 5.7845457 1.2654635 -0.8381187
external PRESSURE = -20.1660946 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
-----------------------------------------------------------------------------------------------
0.491E+01 0.112E+02 0.736E+02 -.443E+01 -.104E+02 -.735E+02 -.457E+00 -.761E+00 -.324E-01 -.232E-04 -.119E-03 -.247E-03
0.233E+01 0.784E+01 0.231E+03 -.249E+01 -.763E+01 -.231E+03 0.764E-01 -.258E+00 -.307E+00 -.176E-04 -.544E-04 0.171E-03
0.448E+02 0.564E+02 -.459E+03 -.448E+02 -.575E+02 0.459E+03 -.194E-01 0.108E+01 0.330E+00 0.835E-05 -.309E-03 0.402E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.113E-03 -.637E-04 0.186E-03
0.187E+02 0.268E+00 -.773E+02 -.158E+02 0.116E+01 0.779E+02 -.293E+01 -.894E+00 -.117E+01 -.106E-03 -.834E-04 -.492E-03
0.814E+01 0.289E+00 0.375E+03 -.796E+01 -.104E+00 -.375E+03 -.188E+00 -.171E+00 0.289E+00 -.794E-04 -.322E-04 0.380E-03
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0.902E+02 -.464E+02 0.892E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.271E-03 -.347E-03 0.158E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.359E-06 -.699E-04 -.264E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.579E-05 0.242E-04 0.210E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.376E-05 0.693E-04 -.971E-04
-.355E+02 0.363E+02 -.268E+02 0.413E+02 -.390E+02 0.225E+02 -.589E+01 0.269E+01 0.431E+01 -.373E-04 -.372E-04 0.337E-04
0.454E+02 0.544E+02 -.975E+02 -.512E+02 -.590E+02 0.943E+02 0.582E+01 0.462E+01 0.327E+01 -.147E-04 -.115E-03 0.724E-04
0.462E+02 -.771E+02 -.146E+03 -.511E+02 0.838E+02 0.146E+03 0.489E+01 -.672E+01 0.442E+00 -.985E-04 -.299E-05 0.135E-03
-.257E+02 0.752E+02 -.164E+03 0.283E+02 -.829E+02 0.165E+03 -.256E+01 0.773E+01 -.594E+00 0.516E-04 -.659E-04 0.277E-03
0.313E+02 0.271E-01 -.204E+03 -.350E+02 -.280E+01 0.211E+03 0.377E+01 0.278E+01 -.683E+01 0.344E-05 0.539E-04 0.378E-03
-.869E+02 0.108E+02 -.167E+03 0.947E+02 -.119E+02 0.170E+03 -.785E+01 0.106E+01 -.258E+01 -.426E-04 0.765E-04 0.125E-03
-.548E+02 0.224E+02 -.122E+03 0.614E+02 -.259E+02 0.123E+03 -.696E+01 0.373E+01 -.474E+00 -.177E-03 0.897E-04 0.118E-03
0.336E+02 -.231E+02 -.543E+02 -.353E+02 0.233E+02 0.465E+02 0.163E+01 -.119E+00 0.796E+01 -.671E-04 0.683E-04 0.286E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.190E+02 0.100E+03 -.206E-12 -.590E-12 0.180E-11 0.138E+03 0.190E+02 -.100E+03 -.644E-03 0.879E-03 0.257E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.021242 0.094005 0.060540
3.65212 1.18156 7.18930 -0.085077 -0.053384 -0.084330
2.94141 0.85420 14.25063 -0.024517 0.014695 -0.025995
0.98910 3.84707 3.50002 -0.006644 -0.017521 -0.034712
0.92085 3.69558 10.83033 -0.053354 0.537111 -0.594037
3.43530 3.58730 5.34971 -0.010687 0.013674 -0.085288
3.37148 3.35208 12.55663 0.026071 0.015132 -0.001306
1.26609 6.12413 8.94221 -0.112689 -0.220857 0.241203
3.70954 6.05660 7.17783 -0.034112 0.002331 0.037974
3.23222 5.73613 14.48561 0.003512 0.010545 -0.026003
1.11662 8.70475 3.42756 0.001163 -0.009585 -0.042724
0.87078 8.50959 10.85368 0.419130 -0.274660 -0.032329
3.51474 8.46827 5.34655 -0.020706 -0.032761 -0.094356
3.38999 8.16300 12.63597 0.004533 -0.041388 0.014378
6.09869 1.66134 9.05363 0.035672 -0.039926 -0.232794
8.48284 0.93746 7.21389 0.066883 -0.037445 -0.119049
7.94135 1.18203 14.44732 0.034810 0.001942 -0.023833
5.82459 3.56938 3.47336 0.043853 -0.007529 -0.015002
5.85726 4.11193 10.79327 -0.259212 0.863606 -0.176599
8.26296 3.36034 5.36980 0.009418 0.068702 -0.089679
8.18897 3.44134 12.55478 0.008402 -0.007185 -0.007846
6.17059 6.58832 9.01652 -0.060578 -0.084591 0.102903
8.54518 5.86533 7.14066 0.076521 0.016057 0.014505
7.97385 6.37574 15.21395 0.034052 0.000872 -0.030139
5.89578 8.44666 3.45139 0.049318 -0.008955 0.001519
5.76001 8.98597 10.84576 0.416410 -0.654523 0.583359
8.36136 8.25931 5.29831 0.011143 0.002478 -0.109049
8.21890 8.33456 12.75405 0.000781 0.042469 -0.033569
9.40945 3.75949 15.25782 0.033910 -0.031996 -0.007524
5.29928 2.09910 15.16045 -0.034565 -0.008121 -0.019278
5.52134 5.01126 16.22495 -0.149872 0.068626 -0.118858
0.70693 0.14143 2.41478 -0.016996 -0.014896 0.022207
0.80354 0.27316 10.26625 -0.097922 -0.026015 0.004791
2.94701 2.33916 6.28181 0.005397 0.006637 0.037176
2.89356 1.80854 12.91970 -0.018544 -0.020692 0.009008
1.51405 2.61122 2.51433 0.000661 0.037510 0.011416
1.53129 2.68814 9.71572 -0.029323 -0.180080 -0.069219
4.08418 4.76374 6.26957 0.021316 -0.069249 -0.006744
3.51503 4.24133 13.92631 0.009030 -0.046447 -0.018336
4.54227 3.00340 4.30632 0.032703 -0.020719 0.011664
4.37915 3.64663 11.25426 -0.471761 -0.668989 1.125301
2.17960 4.23687 4.54798 -0.037778 0.019648 0.020727
1.95179 3.96921 12.01737 -0.023413 0.015183 -0.013892
2.61443 0.67776 8.34077 0.024937 -0.005716 -0.011253
1.47515 0.66671 14.93467 0.005368 -0.000285 0.006958
0.14594 1.40314 7.86828 -0.034447 0.024363 -0.017508
8.73936 2.23662 15.43267 -0.000120 -0.003505 -0.000262
0.50429 5.06347 2.56386 -0.008814 -0.017606 0.023583
0.70026 5.12930 10.09721 -0.303062 0.180021 -0.502191
3.01379 7.22496 6.27768 -0.012298 0.051444 -0.008547
3.74273 6.71086 13.27023 -0.034226 0.027255 -0.027472
1.62502 7.42434 2.49227 0.003351 0.006873 0.024234
1.41301 7.57706 9.64875 -0.049538 0.132116 -0.003433
4.11910 9.66193 6.27926 0.021006 -0.022713 0.026704
3.67932 9.21249 13.84328 -0.000938 0.002887 -0.005421
4.65353 7.88023 4.34164 0.015703 0.004612 0.031957
4.29534 8.47306 11.32413 0.167183 -0.057395 0.002343
2.28489 9.10392 4.49575 -0.011837 0.025933 0.034987
1.84000 8.36799 12.16413 -0.023674 0.027351 0.002890
2.70938 5.61923 8.39061 0.072168 0.018055 -0.073722
0.28934 6.25201 7.65414 -0.020298 0.063391 -0.086297
8.94021 5.20120 15.92859 -0.029395 -0.001431 0.019527
5.44646 9.61874 2.44216 0.012410 -0.010711 0.014207
5.61774 0.77526 10.33697 0.067983 -0.057609 0.259376
7.97477 1.89250 6.00260 -0.025640 0.023186 0.042343
7.66246 1.96262 13.03107 -0.000675 -0.000180 0.008354
6.34807 2.30089 2.53032 -0.009342 0.026243 0.006850
6.42912 3.15709 9.60395 0.088080 -0.052715 0.206501
8.57548 4.32833 6.63677 -0.011509 -0.088844 -0.032885
9.03286 4.16184 13.72082 0.007265 0.003747 -0.004495
9.51132 3.20221 4.34874 0.052309 -0.032575 0.004093
9.23204 3.17467 11.40587 1.098054 -0.326741 -1.744234
6.98899 3.94268 4.55149 -0.044769 0.012763 0.014651
6.89377 4.24091 12.04781 -0.000538 -0.001245 -0.002763
7.40348 0.94330 8.42361 -0.098117 0.025652 0.086366
6.50732 0.95233 15.22493 -0.004068 -0.003335 0.015814
4.96210 1.80524 7.91040 0.078243 0.018041 0.096571
3.83205 1.48678 15.48622 0.027669 0.025463 0.015375
5.40975 4.75821 2.47045 -0.007889 -0.002356 -0.008236
5.73783 5.63544 10.25661 -0.195649 0.061805 -0.333102
8.05979 6.77225 5.88408 -0.033063 0.041319 0.007343
8.23881 6.99335 13.69894 0.005268 -0.032200 0.016660
6.38818 7.16377 2.51243 0.009147 0.017778 0.014001
6.32809 8.08806 9.62085 -0.015135 0.130702 -0.043308
8.67768 9.19784 6.59030 0.012348 -0.020442 0.022680
8.65475 9.53316 13.90317 -0.004566 0.014513 0.005479
9.60864 8.12604 4.27782 0.060579 -0.026317 0.023402
9.13650 8.06737 11.37972 -0.638811 0.481040 1.569411
7.09137 8.85605 4.48321 -0.051103 0.037134 0.002874
6.76940 8.82132 12.15947 -0.002759 -0.006258 -0.002690
7.57319 6.05444 8.42243 -0.025664 -0.005166 -0.000505
6.52376 5.63993 15.09961 -0.003132 0.003829 -0.033704
5.07830 6.63346 7.82361 0.012953 0.023116 -0.042608
4.07536 5.71678 15.91010 0.133923 -0.040033 0.053306
5.58360 3.37266 16.12050 0.012020 -0.019276 -0.020786
5.24648 2.52287 13.56188 0.002917 -0.014388 -0.027565
8.05398 7.54978 16.35016 -0.013017 -0.010678 0.014839
1.18714 3.57321 15.79257 -0.005938 -0.012869 0.001610
1.72969 6.27635 14.82607 0.015970 -0.026990 -0.010746
5.92831 5.40561 17.76012 -0.039806 0.057422 0.055699
3.54655 6.75887 18.73759 0.316419 -0.173294 -0.075529
1.01464 1.08523 2.51103 0.002958 -0.016273 -0.013599
1.95568 2.89529 1.69761 0.007234 -0.015246 -0.005371
0.94436 5.95778 2.56480 0.010668 0.012268 -0.012062
2.05618 7.67303 1.65822 -0.000047 -0.016189 0.000818
5.78160 0.81113 2.52924 0.002115 -0.015384 -0.027724
6.72430 2.56641 1.67514 0.000218 -0.011955 0.004017
5.78424 5.68039 2.53562 0.012856 0.019810 -0.010814
6.77779 7.41649 1.65929 0.003904 -0.018338 0.004839
6.00365 2.17405 13.03798 -0.015603 0.002227 -0.003687
0.78790 0.11053 14.51719 0.007902 0.002570 -0.001124
7.47377 8.32410 16.26746 -0.011168 -0.005740 -0.010116
1.47242 2.63832 15.84991 -0.000861 0.017252 -0.000740
1.30733 5.93308 15.63368 0.031225 0.009560 0.044185
6.85033 5.26848 18.03328 -0.023138 0.022731 0.036677
4.41435 6.29090 18.77264 -0.372807 0.235782 0.028914
3.37085 6.76264 17.77574 -0.037076 0.028036 0.167878
-----------------------------------------------------------------------------------
total drift: 0.087548 0.025440 0.014905
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2278318437 eV
energy without entropy= -847.2394276896 energy(sigma->0) = -847.23169713
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.117
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 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.971 0.492 2.087
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.469 2.032
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.441 1.944
29 0.624 0.960 0.477 2.061
30 0.627 0.974 0.491 2.091
31 0.625 0.970 0.491 2.086
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 1.237 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 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
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 1.234 2.988 0.006 4.228
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 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
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 2.993 0.007 4.242
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 2.996 0.007 4.244
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 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
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 2.975 0.005 4.210
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 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.239 2.970 0.006 4.215
95 1.233 2.989 0.005 4.226
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.244 2.960 0.011 4.214
100 1.240 2.966 0.010 4.216
101 1.251 2.926 0.015 4.191
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 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.152 0.005 0.000 0.158
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426174. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12108. 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): 1040.588
User time (sec): 854.485
System time (sec): 186.103
Elapsed time (sec): 1042.670
Maximum memory used (kb): 944308.
Average memory used (kb): N/A
Minor page faults: 310792
Major page faults: 0
Voluntary context switches: 22784