iterations/neb0_image01_iter78_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 02:53:08
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- 39 1.64 43 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 1.65
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 0.841 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 0.819 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 0.844 0.856 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 0.692- 92 1.63 94 1.64 100 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 0.296 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 0.408 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.069 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 0.377 0.946 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- 26 1.62 14 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.858 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 0.533 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 0.202 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 0.097 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 0.846 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 0.889 0.979 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 0.670 0.578 0.644- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.587 0.679- 31 1.64 10 1.65
95 0.574 0.346 0.688- 30 1.62 31 1.64
96 0.538 0.258 0.578- 110 0.98 30 1.65
97 0.826 0.774 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 0.607 0.557 0.757- 115 0.97 31 1.64
101 0.365 0.693 0.800- 117 0.97 116 0.98
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 0.556- 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 0.676- 98 0.98
114 0.136 0.609 0.668- 99 0.97
115 0.701 0.542 0.770- 100 0.97
116 0.454 0.646 0.802- 101 0.98
117 0.347 0.693 0.759- 101 0.97
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
0.301546910 0.087888620 0.608153420
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345965180 0.343927390 0.535871050
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332154450 0.588554280 0.618141460
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347781820 0.837601980 0.539344280
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815237190 0.121438410 0.616635140
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840528350 0.353390930 0.535904910
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818884320 0.653962800 0.649151390
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843627530 0.855688610 0.544321590
0.966008060 0.385693790 0.651233360
0.543887680 0.215065740 0.646816560
0.567206530 0.514373990 0.691936010
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296258630 0.185610730 0.551320620
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360789830 0.434996770 0.594300560
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200261920 0.407634040 0.512913970
0.268303470 0.069554680 0.356021960
0.151205790 0.068568950 0.637441620
0.014977020 0.143995640 0.335854020
0.896839250 0.229634210 0.658757660
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384081300 0.688813200 0.566366400
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377260340 0.945584950 0.590799710
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188630490 0.858410080 0.519252290
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917475590 0.533439720 0.679992510
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786456780 0.201719670 0.556268980
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927487480 0.427230560 0.585619840
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707490730 0.435267090 0.514249130
0.759774050 0.096805540 0.359557990
0.667947460 0.097353420 0.649745270
0.509230030 0.185260820 0.337651730
0.393177040 0.152924370 0.660903860
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.846395620 0.717825040 0.584625740
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888522090 0.978621560 0.593354610
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694678760 0.905225560 0.519017980
0.777189760 0.621330640 0.359507640
0.670131700 0.578095490 0.643711390
0.521155360 0.680751250 0.333947090
0.418951650 0.586524270 0.678841260
0.573868650 0.346027530 0.687610820
0.537967210 0.257869150 0.578498310
0.825997850 0.774041150 0.697934840
0.122150030 0.366503270 0.674001250
0.178377270 0.644017950 0.633297980
0.607482160 0.556809270 0.757423900
0.365254880 0.692939450 0.800174060
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
0.616142320 0.222944180 0.556217780
0.080700290 0.011477490 0.619608400
0.766927030 0.853855380 0.694275490
0.151314690 0.270587690 0.676470030
0.136370790 0.609075370 0.668117170
0.701401930 0.541798810 0.769767870
0.454195080 0.646450760 0.801863940
0.346885970 0.693213020 0.759463890
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
0.30154691 0.08788862 0.60815342
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34596518 0.34392739 0.53587105
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33215445 0.58855428 0.61814146
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34778182 0.83760198 0.53934428
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81523719 0.12143841 0.61663514
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84052835 0.35339093 0.53590491
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81888432 0.65396280 0.64915139
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84362753 0.85568861 0.54432159
0.96600806 0.38569379 0.65123336
0.54388768 0.21506574 0.64681656
0.56720653 0.51437399 0.69193601
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29625863 0.18561073 0.55132062
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36078983 0.43499677 0.59430056
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20026192 0.40763404 0.51291397
0.26830347 0.06955468 0.35602196
0.15120579 0.06856895 0.63744162
0.01497702 0.14399564 0.33585402
0.89683925 0.22963421 0.65875766
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38408130 0.68881320 0.56636640
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37726034 0.94558495 0.59079971
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18863049 0.85841008 0.51925229
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91747559 0.53343972 0.67999251
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78645678 0.20171967 0.55626898
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92748748 0.42723056 0.58561984
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70749073 0.43526709 0.51424913
0.75977405 0.09680554 0.35955799
0.66794746 0.09735342 0.64974527
0.50923003 0.18526082 0.33765173
0.39317704 0.15292437 0.66090386
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84639562 0.71782504 0.58462574
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88852209 0.97862156 0.59335461
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69467876 0.90522556 0.51901798
0.77718976 0.62133064 0.35950764
0.67013170 0.57809549 0.64371139
0.52115536 0.68075125 0.33394709
0.41895165 0.58652427 0.67884126
0.57386865 0.34602753 0.68761082
0.53796721 0.25786915 0.57849831
0.82599785 0.77404115 0.69793484
0.12215003 0.36650327 0.67400125
0.17837727 0.64401795 0.63329798
0.60748216 0.55680927 0.75742390
0.36525488 0.69293945 0.80017406
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
0.61614232 0.22294418 0.55621778
0.08070029 0.01147749 0.61960840
0.76692703 0.85385538 0.69427549
0.15131469 0.27058769 0.67647003
0.13637079 0.60907537 0.66811717
0.70140193 0.54179881 0.76976787
0.45419508 0.64645076 0.80186394
0.34688597 0.69321302 0.75946389
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.93836959 0.85641484 14.24762371
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37119542 3.35133854 12.55421548
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23661925 5.73506124 14.48162032
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38889734 8.16186173 12.63558520
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94393206 1.18333473 14.44633074
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.19037721 3.44355431 12.55500874
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97947086 6.37242279 15.20811104
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.22057661 8.33810364 12.75219203
9.41309166 3.75832371 15.25688676
5.29981560 2.09566939 15.15341139
5.52704193 5.01222476 16.21045542
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.88683889 1.80865035 12.91616306
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51565156 4.23874773 13.92308334
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95141623 3.97211653 12.01638436
2.61443487 0.67776306 8.34076855
1.47339760 0.66815779 14.93377829
0.14594088 1.40313959 7.86828051
8.73908864 2.23762923 15.43316366
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74261109 6.71201624 13.26865078
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67614548 9.21408234 13.84106655
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83807586 8.36462251 12.16487649
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94017574 5.19800733 15.93064693
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66348653 1.96562101 13.03209166
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03773480 4.16307129 13.71971421
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89401607 4.24138181 12.04766406
7.40348147 0.94330416 8.42360953
6.50869379 0.94864288 15.22202427
4.96210037 1.80524071 7.91039668
3.83124289 1.49014400 15.48344414
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24754977 6.99471689 13.69642476
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65804357 9.53600164 13.90092193
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76917213 8.82080753 12.15938715
7.57318572 6.05444458 8.42242995
6.52997773 5.63314745 15.08066446
5.07830460 6.63345802 7.82360556
4.08239894 5.71528017 15.90367581
5.59195976 3.37180298 16.10912626
5.24212464 2.51275952 13.55287329
8.04878737 7.54250466 16.35099409
1.19026898 3.57132514 15.79028560
1.73816520 6.27551699 14.83670242
5.91950056 5.42572771 17.74468475
3.55916043 6.75222374 18.74622182
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
6.00388793 2.17243943 13.03089216
0.78636945 0.11184034 14.51598732
7.47318240 8.32024006 16.26526401
1.47445876 2.63669304 15.84812339
1.32884062 5.93502531 15.65243526
6.83468485 5.27946098 18.03387533
4.42582220 6.29922307 18.78581179
3.38016790 6.75488950 17.79247699
--------------------------------------------------------------------------------------------------------
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 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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 1350
Maximum index for augmentation-charges 1355 (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) : 0.4232686E+04 (-0.2386439E+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 = 46037.33907654
-Hartree energ DENC = -76141.55632054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87959137
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00609993
eigenvalues EBANDS = -1936.03031766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.68584618 eV
energy without entropy = 4232.69194611 energy(sigma->0) = 4232.68787949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663287E+04 (-0.4560500E+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 = 46037.33907654
-Hartree energ DENC = -76141.55632054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87959137
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02528457
eigenvalues EBANDS = -6599.34827425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.60072591 eV
energy without entropy = -430.62601048 energy(sigma->0) = -430.60915410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129268E+03 (-0.5107034E+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 = 46037.33907654
-Hartree energ DENC = -76141.55632054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87959137
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01238851
eigenvalues EBANDS = -7112.26220521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.52755292 eV
energy without entropy = -943.53994144 energy(sigma->0) = -943.53168243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219955E+02 (-0.1215457E+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 = 46037.33907654
-Hartree energ DENC = -76141.55632054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87959137
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01230095
eigenvalues EBANDS = -7124.46166687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72710214 eV
energy without entropy = -955.73940310 energy(sigma->0) = -955.73120246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4004918E+00 (-0.3999492E+00)
number of electron 559.9999845 magnetization
augmentation part 51.8861405 magnetization
Broyden mixing:
rms(total) = 0.81264E+01 rms(broyden)= 0.81207E+01
rms(prec ) = 0.84379E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -76141.55632054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87959137
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227579
eigenvalues EBANDS = -7124.86213346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.12759390 eV
energy without entropy = -956.13986969 energy(sigma->0) = -956.13168583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080630E+03 (-0.4708487E+02)
number of electron 559.9999865 magnetization
augmentation part 42.2446481 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77446.88418587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85473960
PAW double counting = 45924.50373394 -45527.87216484
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5771.73455238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.06458621 eV
energy without entropy = -848.07618202 energy(sigma->0) = -848.06845148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4690121E+00 (-0.1440518E+01)
number of electron 559.9999865 magnetization
augmentation part 41.5636000 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14901E+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 = 46037.33907654
-Hartree energ DENC = -77655.54111664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02867414
PAW double counting = 65604.78111043 -65207.82167061
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.11041480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59557410 eV
energy without entropy = -847.60716994 energy(sigma->0) = -847.59943938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3388239E+00 (-0.9575226E-01)
number of electron 559.9999866 magnetization
augmentation part 41.7782928 magnetization
Broyden mixing:
rms(total) = 0.59265E+00 rms(broyden)= 0.59264E+00
rms(prec ) = 0.60996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
1.0867 1.0867 2.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77752.77228493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00469657
PAW double counting = 75665.06443499 -75268.15826977
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.46317042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25675018 eV
energy without entropy = -847.26834602 energy(sigma->0) = -847.26061546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4729665E-01 (-0.4114444E-01)
number of electron 559.9999866 magnetization
augmentation part 41.7029279 magnetization
Broyden mixing:
rms(total) = 0.85650E-01 rms(broyden)= 0.85605E-01
rms(prec ) = 0.96263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.5209 1.0381 1.0381 1.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77877.32580648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92976317
PAW double counting = 83519.91548044 -83123.58545879
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5361.21127525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20945353 eV
energy without entropy = -847.22104938 energy(sigma->0) = -847.21331881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6329409E-02 (-0.7045269E-02)
number of electron 559.9999865 magnetization
augmentation part 41.6598926 magnetization
Broyden mixing:
rms(total) = 0.58707E-01 rms(broyden)= 0.58678E-01
rms(prec ) = 0.67038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
2.5544 1.6754 1.0281 1.0281 0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77900.53722012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47698420
PAW double counting = 83068.90790555 -82672.53995610
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.59133985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21578294 eV
energy without entropy = -847.22737879 energy(sigma->0) = -847.21964822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2055541E-03 (-0.6455427E-03)
number of electron 559.9999865 magnetization
augmentation part 41.6733727 magnetization
Broyden mixing:
rms(total) = 0.33051E-01 rms(broyden)= 0.33047E-01
rms(prec ) = 0.42028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.4995 2.2665 1.0307 1.0307 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77911.36589140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58140545
PAW double counting = 82857.41117141 -82460.96127026
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5327.94883596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21557739 eV
energy without entropy = -847.22717323 energy(sigma->0) = -847.21944267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1459713E-02 (-0.7110353E-03)
number of electron 559.9999866 magnetization
augmentation part 41.6740587 magnetization
Broyden mixing:
rms(total) = 0.11737E-01 rms(broyden)= 0.11725E-01
rms(prec ) = 0.20841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
2.9621 2.5201 1.1481 1.1481 0.9001 0.9316 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77928.46591842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72089579
PAW double counting = 82538.93103006 -82142.41405883
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5311.05682907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21703710 eV
energy without entropy = -847.22863295 energy(sigma->0) = -847.22090238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3405388E-02 (-0.4360795E-03)
number of electron 559.9999866 magnetization
augmentation part 41.6792248 magnetization
Broyden mixing:
rms(total) = 0.13486E-01 rms(broyden)= 0.13480E-01
rms(prec ) = 0.17628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
3.1338 2.5405 1.1509 1.1509 1.1456 1.1456 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77941.06627262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79146683
PAW double counting = 82445.24879385 -82048.68401498
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.57825894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22044249 eV
energy without entropy = -847.23203833 energy(sigma->0) = -847.22430777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4033612E-02 (-0.2812658E-03)
number of electron 559.9999866 magnetization
augmentation part 41.6783874 magnetization
Broyden mixing:
rms(total) = 0.93916E-02 rms(broyden)= 0.93833E-02
rms(prec ) = 0.12285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6048
3.5221 2.4346 2.2471 1.1353 1.1353 0.8960 1.0308 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77948.32905839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81769791
PAW double counting = 82494.66563377 -82098.10108222
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.34551054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22447610 eV
energy without entropy = -847.23607194 energy(sigma->0) = -847.22834138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4964591E-02 (-0.1238269E-03)
number of electron 559.9999866 magnetization
augmentation part 41.6764712 magnetization
Broyden mixing:
rms(total) = 0.36265E-02 rms(broyden)= 0.36203E-02
rms(prec ) = 0.53965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
4.8508 2.7813 2.4849 1.0784 1.0784 1.0877 1.0877 0.9217 0.9217 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77957.01976699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85124188
PAW double counting = 82594.61074284 -82198.05381771
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.68568408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22944069 eV
energy without entropy = -847.24103654 energy(sigma->0) = -847.23330597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2213926E-02 (-0.4060117E-04)
number of electron 559.9999866 magnetization
augmentation part 41.6751144 magnetization
Broyden mixing:
rms(total) = 0.36756E-02 rms(broyden)= 0.36743E-02
rms(prec ) = 0.43377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
5.3546 2.8264 2.4707 1.0181 1.0181 1.0233 1.0233 1.1909 1.1171 0.8516
0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77961.08064722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85588013
PAW double counting = 82609.22315695 -82212.67054488
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.62734297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23165461 eV
energy without entropy = -847.24325046 energy(sigma->0) = -847.23551990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1048628E-02 (-0.1906168E-04)
number of electron 559.9999866 magnetization
augmentation part 41.6752917 magnetization
Broyden mixing:
rms(total) = 0.24812E-02 rms(broyden)= 0.24797E-02
rms(prec ) = 0.29537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7300
5.6650 2.8298 2.4554 1.3465 1.3465 1.2718 1.0546 1.0546 0.8778 0.8778
0.9900 0.9900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77962.15537373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85105274
PAW double counting = 82593.50249171 -82196.95036993
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.54834741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23270324 eV
energy without entropy = -847.24429909 energy(sigma->0) = -847.23656853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7345004E-03 (-0.2724595E-05)
number of electron 559.9999866 magnetization
augmentation part 41.6755377 magnetization
Broyden mixing:
rms(total) = 0.13471E-02 rms(broyden)= 0.13469E-02
rms(prec ) = 0.17173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
6.9132 3.2452 2.5444 2.4724 0.9664 0.9664 1.1779 1.1779 1.0460 1.0460
0.8659 0.9710 0.9710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77962.82495017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84767197
PAW double counting = 82582.76634864 -82186.21496523
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.87538633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23343774 eV
energy without entropy = -847.24503359 energy(sigma->0) = -847.23730303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5572858E-03 (-0.4064939E-05)
number of electron 559.9999866 magnetization
augmentation part 41.6758854 magnetization
Broyden mixing:
rms(total) = 0.73512E-03 rms(broyden)= 0.73442E-03
rms(prec ) = 0.87961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8630
7.1092 3.4212 2.6175 2.4785 1.2500 1.2500 0.9870 0.9870 1.0312 1.0312
0.8721 0.8721 1.0875 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77963.53346321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84503795
PAW double counting = 82575.79668857 -82179.24605684
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.16404488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23399503 eV
energy without entropy = -847.24559088 energy(sigma->0) = -847.23786031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.9499088E-04 (-0.3304326E-05)
number of electron 559.9999866 magnetization
augmentation part 41.6756050 magnetization
Broyden mixing:
rms(total) = 0.69558E-03 rms(broyden)= 0.69441E-03
rms(prec ) = 0.77054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8218
7.3676 3.5523 2.8023 2.4772 1.2608 1.2608 0.9828 0.9828 1.1235 1.1235
0.9106 0.9106 0.9550 0.8084 0.8084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77963.66883861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84796829
PAW double counting = 82577.41860324 -82180.86779890
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.03186742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23409002 eV
energy without entropy = -847.24568587 energy(sigma->0) = -847.23795530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3253159E-04 (-0.3462281E-06)
number of electron 559.9999866 magnetization
augmentation part 41.6757558 magnetization
Broyden mixing:
rms(total) = 0.59920E-03 rms(broyden)= 0.59916E-03
rms(prec ) = 0.64761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8234
7.4158 3.7502 2.8203 2.4507 1.5967 1.2769 1.2769 1.0546 1.0546 0.8587
0.9012 0.9012 0.9730 0.9730 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77963.71655680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84762203
PAW double counting = 82576.74453815 -82180.19269139
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.98487793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23412255 eV
energy without entropy = -847.24571840 energy(sigma->0) = -847.23798783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1968783E-04 (-0.2077532E-06)
number of electron 559.9999866 magnetization
augmentation part 41.6757849 magnetization
Broyden mixing:
rms(total) = 0.28104E-03 rms(broyden)= 0.28093E-03
rms(prec ) = 0.31627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
7.8325 4.6852 2.9333 2.4950 2.2210 1.2509 1.2509 0.9887 0.9887 1.0104
1.0104 1.0228 1.0228 0.8674 0.8674 0.9643 0.9643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77963.75685968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84823989
PAW double counting = 82578.92453264 -82182.37216311
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.94573535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23414224 eV
energy without entropy = -847.24573809 energy(sigma->0) = -847.23800752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8609270E-05 (-0.1660086E-06)
number of electron 559.9999866 magnetization
augmentation part 41.6757849 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.33907654
-Hartree energ DENC = -77963.81863455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84882404
PAW double counting = 82579.48323707 -82182.93058487
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.88483591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23415085 eV
energy without entropy = -847.24574670 energy(sigma->0) = -847.23801613
--------------------------------------------------------------------------------------------------------
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 -90.3131 2 -90.3000 3 -90.2474 4 -89.9487 5 -90.0511
6 -90.2176 7 -90.4120 8 -90.1670 9 -90.2366 10 -90.1902
11 -89.9195 12 -90.4413 13 -90.2041 14 -90.3681 15 -90.4614
16 -90.2813 17 -91.1922 18 -89.9656 19 -90.4057 20 -90.1891
21 -90.4764 22 -90.2415 23 -90.1671 24 -90.6439 25 -89.9428
26 -90.5926 27 -90.1823 28 -91.1882 29 -90.7703 30 -90.7158
31 -90.4812 32 -75.4340 33 -76.3319 34 -76.1497 35 -75.9981
36 -76.4495 37 -76.1220 38 -76.1396 39 -75.9576 40 -76.0580
41 -76.2379 42 -76.0652 43 -75.6940 44 -76.1976 45 -76.3101
46 -76.1988 47 -76.7560 48 -75.4636 49 -75.9539 50 -76.0981
51 -76.2179 52 -76.4135 53 -76.1883 54 -76.1575 55 -76.2191
56 -76.0445 57 -76.3537 58 -76.0442 59 -76.3604 60 -76.1113
61 -76.0628 62 -76.4807 63 -75.4666 64 -76.5231 65 -76.1321
66 -76.9456 67 -76.5059 68 -76.4353 69 -76.1131 70 -76.6009
71 -76.0678 72 -76.3691 73 -76.0531 74 -76.5548 75 -76.2755
76 -76.7927 77 -76.2924 78 -76.4019 79 -75.4939 80 -76.1109
81 -76.0841 82 -76.5087 83 -76.4865 84 -76.2470 85 -76.1578
86 -76.9617 87 -76.0424 88 -76.5321 89 -76.0347 90 -76.4949
91 -76.1758 92 -76.2857 93 -76.1863 94 -76.2738 95 -76.6206
96 -76.6151 97 -76.2795 98 -76.3964 99 -76.0524 100 -76.4760
101 -74.6813 102 -38.9218 103 -40.6586 104 -38.9571 105 -40.6061
106 -38.9400 107 -40.7120 108 -38.9692 109 -40.6891 110 -40.5010
111 -40.3133 112 -40.5458 113 -40.2907 114 -40.1679 115 -40.7144
116 -38.5584 117 -38.7738
E-fermi : -1.1968 XC(G=0): -6.1493 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8800 2.00000
3 -21.8694 2.00000
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205 -4.3165 2.00000
206 -4.2932 2.00000
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249 -3.3112 2.00000
250 -3.2828 2.00000
251 -3.2606 2.00000
252 -3.2469 2.00000
253 -3.2408 2.00000
254 -3.2137 2.00000
255 -3.1980 2.00000
256 -3.1660 2.00000
257 -3.1415 2.00000
258 -3.1293 2.00000
259 -3.0995 2.00000
260 -3.0778 2.00000
261 -3.0747 2.00000
262 -3.0528 2.00000
263 -3.0278 2.00000
264 -3.0041 2.00000
265 -2.9899 2.00000
266 -2.9838 2.00000
267 -2.9649 2.00000
268 -2.9469 2.00000
269 -2.8695 2.00000
270 -2.8406 2.00000
271 -2.8047 2.00000
272 -2.7465 2.00000
273 -2.7180 2.00000
274 -2.6895 2.00000
275 -2.6524 2.00000
276 -2.5575 2.00000
277 -2.4986 2.00000
278 -2.4472 2.00000
279 -2.4209 2.00000
280 -1.3652 1.99988
281 2.5605 -0.00000
282 3.1381 -0.00000
283 3.6291 -0.00000
284 4.0310 -0.00000
285 4.3870 0.00000
286 4.4654 0.00000
287 4.4955 0.00000
288 4.5731 0.00000
289 4.6230 0.00000
290 4.8071 0.00000
291 4.8416 0.00000
292 5.1131 0.00000
293 5.1608 0.00000
294 5.1918 0.00000
295 5.2397 0.00000
296 5.2893 0.00000
297 5.3753 0.00000
298 5.3780 0.00000
299 5.4539 0.00000
300 5.4914 0.00000
301 5.5902 0.00000
302 5.6432 0.00000
303 5.7173 0.00000
304 5.7221 0.00000
305 5.8531 0.00000
306 5.9102 0.00000
307 5.9952 0.00000
308 6.0408 0.00000
309 6.0922 0.00000
310 6.1253 0.00000
311 6.1905 0.00000
312 6.2217 0.00000
313 6.2535 0.00000
314 6.2743 0.00000
315 6.3401 0.00000
316 6.3485 0.00000
317 6.3654 0.00000
318 6.4103 0.00000
319 6.4578 0.00000
320 6.5119 0.00000
321 6.5474 0.00000
322 6.5560 0.00000
323 6.5913 0.00000
324 6.5938 0.00000
325 6.6313 0.00000
326 6.6556 0.00000
327 6.6660 0.00000
328 6.7464 0.00000
329 6.7660 0.00000
330 6.8023 0.00000
331 6.8284 0.00000
332 6.8442 0.00000
333 6.8609 0.00000
334 6.8756 0.00000
335 6.8798 0.00000
336 6.9258 0.00000
337 6.9912 0.00000
338 6.9964 0.00000
339 7.0331 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9551 2.00000
3 -21.8039 2.00000
4 -21.6955 2.00000
5 -21.6919 2.00000
6 -21.5965 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
19.211 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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0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-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 57718.90197 57636.51863-69318.27006 -100.22377 450.35346 -172.25636
Hartree 67653.87533 67339.99269-57029.92858 -6.51613 472.43584 -114.56907
E(xc) -2611.03863 -2609.54052 -2611.13611 0.54282 -0.15318 -0.32884
Local ************************118447.19900 108.91156 -942.06513 258.43524
n-local -799.92669 -795.18119 -780.61211 -10.95510 -3.93304 -0.37765
augment 335.36541 332.15344 329.53463 1.11989 1.55932 1.84119
Kinetic 10532.37271 10479.59210 10439.15777 14.87068 23.30181 26.20547
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5826796 -24.6806325 -40.4582641 7.7499469 1.4990847 -1.0500256
in kB -12.6637779 -17.7760192 -29.1397263 5.5818344 1.0797032 -0.7562722
external PRESSURE = -19.8598411 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
-----------------------------------------------------------------------------------------------
0.493E+01 0.113E+02 0.737E+02 -.445E+01 -.104E+02 -.736E+02 -.458E+00 -.763E+00 -.314E-01 -.280E-04 -.122E-03 -.234E-03
0.232E+01 0.785E+01 0.232E+03 -.248E+01 -.764E+01 -.231E+03 0.764E-01 -.258E+00 -.306E+00 -.110E-04 -.539E-04 0.179E-03
0.444E+02 0.565E+02 -.460E+03 -.445E+02 -.576E+02 0.459E+03 0.616E-01 0.108E+01 0.414E+00 0.636E-05 -.305E-03 0.432E-03
0.248E+01 -.905E+01 0.508E+03 -.281E+01 0.117E+02 -.510E+03 0.320E+00 -.270E+01 0.146E+01 0.986E-04 -.510E-04 0.175E-03
0.188E+02 0.461E+00 -.770E+02 -.159E+02 0.101E+01 0.776E+02 -.295E+01 -.926E+00 -.121E+01 -.976E-04 -.763E-04 -.458E-03
0.814E+01 0.290E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.289E+00 -.713E-04 -.383E-04 0.380E-03
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-.145E+02 -.494E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.190E-04 0.261E-05 -.159E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.410E-05 -.644E-04 -.191E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.137E-04 0.115E-04 0.146E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.747E-05 0.718E-04 -.110E-03
-.359E+02 0.358E+02 -.267E+02 0.419E+02 -.385E+02 0.224E+02 -.594E+01 0.263E+01 0.430E+01 -.215E-04 -.486E-04 0.251E-04
0.453E+02 0.545E+02 -.977E+02 -.511E+02 -.591E+02 0.944E+02 0.582E+01 0.462E+01 0.327E+01 -.145E-04 -.114E-03 0.763E-04
0.458E+02 -.774E+02 -.146E+03 -.506E+02 0.841E+02 0.145E+03 0.485E+01 -.674E+01 0.464E+00 -.937E-04 -.235E-05 0.135E-03
-.257E+02 0.752E+02 -.164E+03 0.282E+02 -.829E+02 0.165E+03 -.255E+01 0.774E+01 -.599E+00 0.483E-04 -.626E-04 0.278E-03
0.309E+02 -.600E-01 -.205E+03 -.345E+02 -.269E+01 0.212E+03 0.366E+01 0.276E+01 -.689E+01 0.710E-05 0.563E-04 0.375E-03
-.863E+02 0.116E+02 -.168E+03 0.941E+02 -.127E+02 0.171E+03 -.781E+01 0.113E+01 -.272E+01 -.480E-04 0.759E-04 0.124E-03
-.563E+02 0.220E+02 -.122E+03 0.634E+02 -.257E+02 0.123E+03 -.721E+01 0.374E+01 -.524E+00 -.170E-03 0.854E-04 0.114E-03
0.343E+02 -.228E+02 -.531E+02 -.361E+02 0.229E+02 0.448E+02 0.172E+01 -.114E+00 0.817E+01 -.679E-04 0.681E-04 0.278E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.189E+02 0.100E+03 -.782E-13 -.217E-12 -.136E-11 0.140E+03 0.189E+02 -.100E+03 -.572E-03 0.849E-03 0.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.022599 0.095536 0.058623
3.65212 1.18156 7.18930 -0.085019 -0.053555 -0.085360
2.93837 0.85641 14.24762 0.003557 -0.001206 0.004123
0.98910 3.84707 3.50002 -0.006357 -0.017469 -0.035037
0.92085 3.69558 10.83033 -0.063524 0.545080 -0.606004
3.43530 3.58730 5.34971 -0.010463 0.014101 -0.085592
3.37120 3.35134 12.55422 -0.014451 -0.017460 -0.011503
1.26609 6.12413 8.94221 -0.114826 -0.223493 0.244853
3.70954 6.05660 7.17783 -0.034610 0.002289 0.038409
3.23662 5.73506 14.48162 -0.003396 -0.017344 0.040310
1.11662 8.70475 3.42756 0.001424 -0.009622 -0.043045
0.87078 8.50959 10.85368 0.412930 -0.285208 -0.041968
3.51474 8.46827 5.34655 -0.020652 -0.033140 -0.094594
3.38890 8.16186 12.63559 0.001374 0.041386 -0.021134
6.09869 1.66134 9.05363 0.036394 -0.039998 -0.234485
8.48284 0.93746 7.21389 0.066998 -0.037697 -0.120187
7.94393 1.18333 14.44633 -0.012672 -0.002832 0.005848
5.82459 3.56938 3.47336 0.044122 -0.007502 -0.015192
5.85726 4.11193 10.79327 -0.252228 0.867103 -0.178602
8.26296 3.36034 5.36980 0.009830 0.069225 -0.089850
8.19038 3.44355 12.55501 0.004030 0.004050 0.005508
6.17059 6.58832 9.01652 -0.059966 -0.084516 0.102338
8.54518 5.86533 7.14066 0.078011 0.016281 0.015029
7.97947 6.37242 15.20811 -0.018444 0.007562 0.011911
5.89578 8.44666 3.45139 0.049528 -0.008908 0.001376
5.76001 8.98597 10.84576 0.405331 -0.657289 0.580587
8.36136 8.25931 5.29831 0.011449 0.002072 -0.109314
8.22058 8.33810 12.75219 -0.000660 -0.021504 0.015357
9.41309 3.75832 15.25689 -0.008270 0.013936 0.004577
5.29982 2.09567 15.15341 0.004654 0.007724 0.011541
5.52704 5.01222 16.21046 -0.110393 0.020709 -0.072312
0.70693 0.14143 2.41478 -0.016747 -0.014912 0.022486
0.80354 0.27316 10.26625 -0.095047 -0.028369 0.009905
2.94701 2.33916 6.28181 0.005710 0.006316 0.037685
2.88684 1.80865 12.91616 -0.010891 0.002107 -0.000681
1.51405 2.61122 2.51433 0.000879 0.037564 0.011694
1.53129 2.68814 9.71572 -0.027767 -0.182347 -0.067937
4.08418 4.76374 6.26957 0.021699 -0.069400 -0.006681
3.51565 4.23875 13.92308 0.022753 0.000377 0.011923
4.54227 3.00340 4.30632 0.032891 -0.020751 0.011935
4.37915 3.64663 11.25426 -0.456474 -0.662340 1.089012
2.17960 4.23687 4.54798 -0.037400 0.019572 0.021015
1.95142 3.97212 12.01638 0.009134 0.004873 -0.001153
2.61443 0.67776 8.34077 0.024799 -0.005697 -0.010522
1.47340 0.66816 14.93378 0.003995 -0.000634 0.011273
0.14594 1.40314 7.86828 -0.033783 0.024139 -0.016396
8.73909 2.23763 15.43316 0.014850 -0.005923 -0.003329
0.50429 5.06347 2.56386 -0.008585 -0.017644 0.023849
0.70026 5.12930 10.09721 -0.307518 0.185016 -0.512524
3.01379 7.22496 6.27768 -0.011909 0.051646 -0.008528
3.74261 6.71202 13.26865 -0.012928 -0.022347 -0.036917
1.62502 7.42434 2.49227 0.003566 0.006946 0.024521
1.41301 7.57706 9.64875 -0.049095 0.134369 -0.005660
4.11910 9.66193 6.27926 0.021303 -0.022315 0.027218
3.67615 9.21408 13.84107 0.001297 0.000362 0.000357
4.65353 7.88023 4.34164 0.015949 0.004692 0.032184
4.29534 8.47306 11.32413 0.155030 -0.059934 0.008486
2.28489 9.10392 4.49575 -0.011447 0.026009 0.035305
1.83808 8.36462 12.16488 -0.008337 0.031978 -0.000727
2.70938 5.61923 8.39061 0.073616 0.018113 -0.074431
0.28934 6.25201 7.65414 -0.020726 0.063863 -0.087626
8.94018 5.19801 15.93065 -0.013033 -0.015931 -0.005852
5.44646 9.61874 2.44216 0.012700 -0.010732 0.014416
5.61774 0.77526 10.33697 0.069403 -0.056484 0.260025
7.97477 1.89250 6.00260 -0.025369 0.022885 0.042899
7.66349 1.96562 13.03209 -0.004954 -0.000782 -0.000614
6.34807 2.30089 2.53032 -0.009105 0.026286 0.007044
6.42912 3.15709 9.60395 0.087448 -0.052749 0.208063
8.57548 4.32833 6.63677 -0.011449 -0.089153 -0.032914
9.03773 4.16307 13.71971 -0.003675 -0.004699 -0.005244
9.51132 3.20221 4.34874 0.052412 -0.032661 0.004396
9.23204 3.17467 11.40587 1.108569 -0.329985 -1.762836
6.98899 3.94268 4.55149 -0.044495 0.012695 0.014846
6.89402 4.24138 12.04766 0.001087 -0.002013 0.001133
7.40348 0.94330 8.42361 -0.098105 0.025738 0.087112
6.50869 0.94864 15.22202 -0.009549 0.020505 -0.004448
4.96210 1.80524 7.91040 0.078806 0.018128 0.097393
3.83124 1.49014 15.48344 -0.004817 -0.000594 -0.016339
5.40975 4.75821 2.47045 -0.007596 -0.002372 -0.008114
5.73783 5.63544 10.25661 -0.197298 0.060600 -0.332692
8.05979 6.77225 5.88408 -0.032975 0.041487 0.007333
8.24755 6.99472 13.69642 0.004065 0.008532 -0.000257
6.38818 7.16377 2.51243 0.009399 0.017785 0.014147
6.32809 8.08806 9.62085 -0.014342 0.131594 -0.043066
8.67768 9.19784 6.59030 0.012595 -0.019975 0.023184
8.65804 9.53600 13.90092 -0.003697 -0.002029 -0.005198
9.60864 8.12604 4.27782 0.060710 -0.026249 0.023686
9.13650 8.06737 11.37972 -0.621073 0.497633 1.522984
7.09137 8.85605 4.48321 -0.050792 0.037197 0.003121
6.76917 8.82081 12.15939 0.007448 0.002509 0.006260
7.57319 6.05444 8.42243 -0.026108 -0.005079 -0.000106
6.52998 5.63315 15.08066 0.014976 0.020175 -0.001748
5.07830 6.63346 7.82361 0.013530 0.023232 -0.042288
4.08240 5.71528 15.90368 0.061397 -0.007104 -0.009157
5.59196 3.37180 16.10913 0.004383 0.014809 -0.002229
5.24212 2.51276 13.55287 -0.006021 -0.014445 -0.008474
8.04879 7.54250 16.35099 -0.013161 -0.013944 -0.018438
1.19027 3.57133 15.79029 0.006783 0.001882 0.007414
1.73817 6.27552 14.83670 -0.032261 -0.024893 -0.022356
5.91950 5.42573 17.74468 0.017302 0.002717 0.043225
3.55916 6.75222 18.74622 0.054733 0.004732 0.271876
1.01464 1.08523 2.51103 0.003217 -0.016237 -0.013562
1.95568 2.89529 1.69761 0.007471 -0.015231 -0.005380
0.94436 5.95778 2.56480 0.010939 0.012300 -0.012017
2.05618 7.67303 1.65822 0.000203 -0.016199 0.000805
5.78160 0.81113 2.52924 0.002361 -0.015374 -0.027669
6.72430 2.56641 1.67514 0.000480 -0.011968 0.004093
5.78424 5.68039 2.53562 0.013088 0.019825 -0.010713
6.77779 7.41649 1.65929 0.004158 -0.018291 0.004965
6.00389 2.17244 13.03089 -0.001663 -0.005687 -0.014472
0.78637 0.11184 14.51599 0.006969 0.002100 0.000120
7.47318 8.32024 16.26526 -0.005957 -0.019499 -0.014505
1.47446 2.63669 15.84812 0.009349 -0.005792 0.004044
1.32884 5.93503 15.65244 0.030130 0.009729 0.024018
6.83468 5.27946 18.03388 0.004464 0.016000 0.039345
4.42582 6.29922 18.78581 -0.088753 0.070228 0.004729
3.38017 6.75489 17.79248 -0.079444 0.021213 -0.163937
-----------------------------------------------------------------------------------
total drift: 0.058006 0.023477 0.003984
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2341508487 eV
energy without entropy= -847.2457466965 energy(sigma->0) = -847.23801613
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.972 0.494 2.090
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.051
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 1.032 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 0.943 0.468 2.030
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 0.902 0.441 1.945
29 0.624 0.960 0.477 2.061
30 0.627 0.973 0.490 2.090
31 0.625 0.972 0.492 2.089
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 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
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 2.990 0.006 4.230
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 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
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 4.209
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 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.206
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 1.241 2.983 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.972 0.006 4.217
95 1.232 2.988 0.005 4.225
96 1.243 2.987 0.010 4.240
97 1.243 2.956 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.243 2.960 0.011 4.215
100 1.240 2.966 0.010 4.216
101 1.250 2.935 0.015 4.201
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 0.154 0.006 0.000 0.160
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.14 239.33 16.13 363.60
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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): 1059.055
User time (sec): 870.112
System time (sec): 188.943
Elapsed time (sec): 1059.910
Maximum memory used (kb): 944112.
Average memory used (kb): N/A
Minor page faults: 308892
Major page faults: 0
Voluntary context switches: 23563