iterations/neb0_image01_iter54_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 14:17:47
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 0.087 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 1.66
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 1.64
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 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.566 0.514 0.693- 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 0.297 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.567- 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- 26 1.62 14 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.860 0.519- 14 1.64 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- 17 1.64 21 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 0.152 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 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
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 0.572 0.346 0.688- 30 1.62 31 1.64
96 0.539 0.260 0.579- 110 0.98 30 1.66
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 0.177 0.644 0.633- 114 0.97 10 1.63
100 0.609 0.553 0.759- 115 0.97 31 1.64
101 0.364 0.694 0.799- 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 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.132 0.609 0.667- 99 0.97
115 0.704 0.540 0.770- 100 0.97
116 0.452 0.645 0.801- 101 0.98
117 0.345 0.695 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
0.301975420 0.087486330 0.608322100
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346293020 0.344101630 0.536049020
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331768060 0.588601930 0.618476200
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347964890 0.837548690 0.539393950
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814841290 0.121289580 0.616670700
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840276800 0.352939480 0.535855560
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818093290 0.654615080 0.649541010
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843308320 0.855381450 0.544402160
0.965491420 0.385778710 0.651266970
0.543486910 0.215609040 0.647316290
0.566095170 0.514258530 0.693025150
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297432370 0.185530110 0.551607650
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361089500 0.434952260 0.594649760
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200270010 0.407232700 0.513032670
0.268303470 0.069554680 0.356021960
0.151538740 0.068358550 0.637563170
0.014977020 0.143995640 0.335854020
0.896943100 0.229397800 0.658711300
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383992300 0.688678600 0.566511960
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377820950 0.945266690 0.590960990
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188822190 0.859657750 0.519252650
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917374730 0.533926680 0.679906140
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786234210 0.201140350 0.556183830
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926508980 0.427061950 0.585691600
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707448680 0.435096960 0.514223720
0.759774050 0.096805540 0.359557990
0.667699200 0.098117830 0.650052420
0.509230030 0.185260820 0.337651730
0.393330850 0.152220410 0.661172020
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844854390 0.717474780 0.584768290
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887794640 0.978220590 0.593548350
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694626540 0.905306650 0.519001430
0.777189760 0.621330640 0.359507640
0.668924650 0.579396700 0.645125970
0.521155360 0.680751250 0.333947090
0.418065400 0.586852400 0.679433890
0.572200430 0.346100350 0.688446400
0.538738420 0.259851540 0.579131420
0.826867620 0.775367430 0.697918090
0.121531630 0.366782550 0.674191670
0.177315160 0.643752490 0.632555360
0.608934950 0.553160840 0.758740690
0.363827380 0.693571440 0.799216590
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
0.616006340 0.223296510 0.556765550
0.081103930 0.011315500 0.619692180
0.766941830 0.854548600 0.694405150
0.150973110 0.270920210 0.676596790
0.132308380 0.608951830 0.666718220
0.704417240 0.539733850 0.769526630
0.451694680 0.645254950 0.800970860
0.345219720 0.694664670 0.758502480
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
0.30197542 0.08748633 0.60832210
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34629302 0.34410163 0.53604902
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33176806 0.58860193 0.61847620
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34796489 0.83754869 0.53939395
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81484129 0.12128958 0.61667070
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84027680 0.35293948 0.53585556
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81809329 0.65461508 0.64954101
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84330832 0.85538145 0.54440216
0.96549142 0.38577871 0.65126697
0.54348691 0.21560904 0.64731629
0.56609517 0.51425853 0.69302515
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29743237 0.18553011 0.55160765
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36108950 0.43495226 0.59464976
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20027001 0.40723270 0.51303267
0.26830347 0.06955468 0.35602196
0.15153874 0.06835855 0.63756317
0.01497702 0.14399564 0.33585402
0.89694310 0.22939780 0.65871130
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38399230 0.68867860 0.56651196
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37782095 0.94526669 0.59096099
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18882219 0.85965775 0.51925265
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91737473 0.53392668 0.67990614
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78623421 0.20114035 0.55618383
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92650898 0.42706195 0.58569160
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70744868 0.43509696 0.51422372
0.75977405 0.09680554 0.35955799
0.66769920 0.09811783 0.65005242
0.50923003 0.18526082 0.33765173
0.39333085 0.15222041 0.66117202
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84485439 0.71747478 0.58476829
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88779464 0.97822059 0.59354835
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69462654 0.90530665 0.51900143
0.77718976 0.62133064 0.35950764
0.66892465 0.57939670 0.64512597
0.52115536 0.68075125 0.33394709
0.41806540 0.58685240 0.67943389
0.57220043 0.34610035 0.68844640
0.53873842 0.25985154 0.57913142
0.82686762 0.77536743 0.69791809
0.12153163 0.36678255 0.67419167
0.17731516 0.64375249 0.63255536
0.60893495 0.55316084 0.75874069
0.36382738 0.69357144 0.79921659
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
0.61600634 0.22329651 0.55676555
0.08110393 0.01131550 0.61969218
0.76694183 0.85454860 0.69440515
0.15097311 0.27092021 0.67659679
0.13230838 0.60895183 0.66671822
0.70441724 0.53973385 0.76952663
0.45169468 0.64525495 0.80097086
0.34521972 0.69466467 0.75850248
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94254512 0.85249480 14.25157550
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37439000 3.35303640 12.55838490
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23285414 5.73552556 14.48946250
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39068124 8.16134245 12.63674885
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94007428 1.18188448 14.44716382
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18792603 3.43915523 12.55385259
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97176281 6.37877882 15.21723893
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21746613 8.33511057 12.75407960
9.40805735 3.75915120 15.25767417
5.29591037 2.10096348 15.16511890
5.51621249 5.01109968 16.23597145
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89827619 1.80786476 12.92288751
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51857164 4.23831401 13.93126429
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95149506 3.96820574 12.01916522
2.61443487 0.67776306 8.34076855
1.47664197 0.66610759 14.93662593
0.14594088 1.40313959 7.86828051
8.74010059 2.23532557 15.43207755
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74174385 6.71070466 13.27206092
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68160824 9.21098111 13.84484497
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83994384 8.37678021 12.16488492
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93919293 5.20275243 15.92862348
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66131774 1.95997594 13.03009679
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02819998 4.16142830 13.72139538
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89360632 4.23972401 12.04706876
7.40348147 0.94330416 8.42360953
6.50627467 0.95609153 15.22922008
4.96210037 1.80524071 7.91039668
3.83274167 1.48328439 15.48972651
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23253153 6.99130385 13.69976437
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65095507 9.53209446 13.90546081
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76866329 8.82159770 12.15899942
7.57318572 6.05444458 8.42242995
6.51821585 5.64582685 15.11380478
5.07830460 6.63345802 7.82360556
4.07376304 5.71847758 15.91755976
5.57570409 3.37251256 16.12870196
5.24963956 2.53207656 13.56770559
8.05726269 7.55542836 16.35060168
1.18424309 3.57404654 15.79474670
1.72781566 6.27293026 14.81930456
5.93365701 5.39017624 17.77553409
3.54525042 6.75838205 18.72379052
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
6.00256290 2.17587265 13.04372514
0.79030265 0.11026185 14.51795009
7.47332661 8.32699501 16.26830164
1.47113030 2.63993322 15.85109309
1.28925519 5.93382150 15.61966111
6.86406700 5.25933935 18.02822364
4.40145750 6.28757071 18.76488900
3.36393142 6.76903484 17.76995338
--------------------------------------------------------------------------------------------------------
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 1351 (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) : 0.4231772E+04 (-0.2386373E+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 = 45916.11128756
-Hartree energ DENC = -76021.38316205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81917950
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00761906
eigenvalues EBANDS = -1935.82714196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.77246040 eV
energy without entropy = 4231.78007946 energy(sigma->0) = 4231.77500009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662441E+04 (-0.4559428E+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 = 45916.11128756
-Hartree energ DENC = -76021.38316205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81917950
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02071703
eigenvalues EBANDS = -6598.29672464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.66878619 eV
energy without entropy = -430.68950322 energy(sigma->0) = -430.67569187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128265E+03 (-0.5106119E+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 = 45916.11128756
-Hartree energ DENC = -76021.38316205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81917950
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01242906
eigenvalues EBANDS = -7111.11493336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.49528288 eV
energy without entropy = -943.50771194 energy(sigma->0) = -943.49942590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221815E+02 (-0.1217328E+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 = 45916.11128756
-Hartree energ DENC = -76021.38316205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81917950
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01233087
eigenvalues EBANDS = -7123.33298019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.71342791 eV
energy without entropy = -955.72575878 energy(sigma->0) = -955.71753820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3951971E+00 (-0.3946564E+00)
number of electron 559.9999936 magnetization
augmentation part 51.8864156 magnetization
Broyden mixing:
rms(total) = 0.81244E+01 rms(broyden)= 0.81188E+01
rms(prec ) = 0.84361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -76021.38316205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81917950
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01230473
eigenvalues EBANDS = -7123.72815119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.10862504 eV
energy without entropy = -956.12092978 energy(sigma->0) = -956.11272662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080618E+03 (-0.4710108E+02)
number of electron 559.9999949 magnetization
augmentation part 42.2422656 magnetization
Broyden mixing:
rms(total) = 0.37632E+01 rms(broyden)= 0.37609E+01
rms(prec ) = 0.37959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77326.44819325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79589341
PAW double counting = 45912.81482419 -45516.18031744
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.86912354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.04686226 eV
energy without entropy = -848.05845807 energy(sigma->0) = -848.05072753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4667178E+00 (-0.1437522E+01)
number of electron 559.9999950 magnetization
augmentation part 41.5635816 magnetization
Broyden mixing:
rms(total) = 0.14619E+01 rms(broyden)= 0.14617E+01
rms(prec ) = 0.14899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77534.53310352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94939596
PAW double counting = 65569.96215442 -65172.99437707
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.80426861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58014442 eV
energy without entropy = -847.59174026 energy(sigma->0) = -847.58400970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3367679E+00 (-0.9544414E-01)
number of electron 559.9999950 magnetization
augmentation part 41.7769725 magnetization
Broyden mixing:
rms(total) = 0.59265E+00 rms(broyden)= 0.59263E+00
rms(prec ) = 0.60992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0865 1.0865 2.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77631.63460477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93192364
PAW double counting = 75625.11741847 -75228.20352584
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.29464247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24337657 eV
energy without entropy = -847.25497241 energy(sigma->0) = -847.24724185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4551904E-01 (-0.4108619E-01)
number of electron 559.9999950 magnetization
augmentation part 41.7022964 magnetization
Broyden mixing:
rms(total) = 0.85753E-01 rms(broyden)= 0.85710E-01
rms(prec ) = 0.96275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.5209 1.0379 1.0379 1.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77755.79183062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84858387
PAW double counting = 83470.84785313 -83074.50797893
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.43453938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19785753 eV
energy without entropy = -847.20945337 energy(sigma->0) = -847.20172281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6519399E-02 (-0.7061082E-02)
number of electron 559.9999950 magnetization
augmentation part 41.6590836 magnetization
Broyden mixing:
rms(total) = 0.58784E-01 rms(broyden)= 0.58755E-01
rms(prec ) = 0.67032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
2.5545 1.6740 1.0278 1.0278 0.6524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77778.92962050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39831203
PAW double counting = 83020.68603280 -82624.30942584
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.88972982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20437693 eV
energy without entropy = -847.21597277 energy(sigma->0) = -847.20824221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1732060E-03 (-0.6519302E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6726156 magnetization
Broyden mixing:
rms(total) = 0.33140E-01 rms(broyden)= 0.33136E-01
rms(prec ) = 0.42022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
2.5010 2.2574 1.0304 1.0304 1.0198 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77789.65262838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50225055
PAW double counting = 82809.64534446 -82413.18708623
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.35213852
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20420372 eV
energy without entropy = -847.21579956 energy(sigma->0) = -847.20806900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1474860E-02 (-0.7034407E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6732543 magnetization
Broyden mixing:
rms(total) = 0.11729E-01 rms(broyden)= 0.11717E-01
rms(prec ) = 0.20789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
2.9580 2.5197 1.1478 1.1478 0.8999 0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77806.54549458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64087555
PAW double counting = 82491.92192692 -82095.39753850
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.66550237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20567858 eV
energy without entropy = -847.21727442 energy(sigma->0) = -847.20954386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3400483E-02 (-0.4326019E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6784150 magnetization
Broyden mixing:
rms(total) = 0.13438E-01 rms(broyden)= 0.13433E-01
rms(prec ) = 0.17568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
3.1325 2.5406 1.1523 1.1523 1.1452 1.1452 0.8850 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77819.06190588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71150094
PAW double counting = 82396.61410327 -82000.04173815
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.27109364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20907906 eV
energy without entropy = -847.22067491 energy(sigma->0) = -847.21294434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3993236E-02 (-0.2821496E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6776998 magnetization
Broyden mixing:
rms(total) = 0.93856E-02 rms(broyden)= 0.93773E-02
rms(prec ) = 0.12259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6042
3.5106 2.4327 2.2523 1.1372 1.1372 0.8957 1.0291 1.0215 1.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77826.29453698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73760891
PAW double counting = 82445.26511575 -82048.69244754
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.06886685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21307230 eV
energy without entropy = -847.22466814 energy(sigma->0) = -847.21693758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4917473E-02 (-0.1242935E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6756641 magnetization
Broyden mixing:
rms(total) = 0.36520E-02 rms(broyden)= 0.36458E-02
rms(prec ) = 0.54006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
4.8277 2.7759 2.4844 1.0801 1.0801 1.0857 1.0857 0.9220 0.9220 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77834.93077747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77155955
PAW double counting = 82545.58589413 -82149.02127060
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.46344979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21798977 eV
energy without entropy = -847.22958562 energy(sigma->0) = -847.22185505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2168710E-02 (-0.4016008E-04)
number of electron 559.9999950 magnetization
augmentation part 41.6743913 magnetization
Broyden mixing:
rms(total) = 0.36625E-02 rms(broyden)= 0.36611E-02
rms(prec ) = 0.43286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7119
5.3359 2.8245 2.4712 1.0158 1.0158 1.0270 1.0270 1.1497 1.1497 0.9595
0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77838.93013502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77593078
PAW double counting = 82559.29598151 -82162.73525146
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.46673870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22015848 eV
energy without entropy = -847.23175433 energy(sigma->0) = -847.22402376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1045948E-02 (-0.1905239E-04)
number of electron 559.9999950 magnetization
augmentation part 41.6745782 magnetization
Broyden mixing:
rms(total) = 0.24671E-02 rms(broyden)= 0.24655E-02
rms(prec ) = 0.29402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7298
5.6602 2.8274 2.4568 1.3505 1.3505 1.2665 1.0563 1.0563 0.8754 0.8754
0.9908 0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77840.02021233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77114666
PAW double counting = 82544.31001476 -82147.74983097
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.37237694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22120443 eV
energy without entropy = -847.23280027 energy(sigma->0) = -847.22506971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7336162E-03 (-0.2683596E-05)
number of electron 559.9999950 magnetization
augmentation part 41.6748121 magnetization
Broyden mixing:
rms(total) = 0.13438E-02 rms(broyden)= 0.13436E-02
rms(prec ) = 0.17136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
6.8947 3.2398 2.5357 2.4746 0.9658 0.9658 1.1808 1.1808 1.0414 1.0414
0.8674 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77840.70005571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76788809
PAW double counting = 82533.62805732 -82137.06866078
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.68922136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22193805 eV
energy without entropy = -847.23353389 energy(sigma->0) = -847.22580333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5545151E-03 (-0.3963664E-05)
number of electron 559.9999950 magnetization
augmentation part 41.6751560 magnetization
Broyden mixing:
rms(total) = 0.73568E-03 rms(broyden)= 0.73502E-03
rms(prec ) = 0.88084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
7.0997 3.4112 2.6115 2.4785 1.2581 1.2581 0.9880 0.9880 1.0318 1.0318
0.8705 0.8705 1.0854 1.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77841.40776847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76519713
PAW double counting = 82526.57147227 -82130.01283615
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.97861175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22249256 eV
energy without entropy = -847.23408841 energy(sigma->0) = -847.22635784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.9585141E-04 (-0.3343635E-05)
number of electron 559.9999950 magnetization
augmentation part 41.6748840 magnetization
Broyden mixing:
rms(total) = 0.69369E-03 rms(broyden)= 0.69250E-03
rms(prec ) = 0.76850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8184
7.3431 3.5372 2.8007 2.4769 1.2637 1.2637 0.9840 0.9840 1.1227 1.1227
0.9139 0.9139 0.9440 0.8025 0.8025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77841.54505792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76812340
PAW double counting = 82528.11509526 -82131.55628599
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.84451756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22258841 eV
energy without entropy = -847.23418426 energy(sigma->0) = -847.22645369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3224138E-04 (-0.3403206E-06)
number of electron 559.9999950 magnetization
augmentation part 41.6750332 magnetization
Broyden mixing:
rms(total) = 0.59967E-03 rms(broyden)= 0.59963E-03
rms(prec ) = 0.64800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8208
7.3959 3.7372 2.8157 2.4508 1.5660 1.2880 1.2880 1.0548 1.0548 0.8596
0.9012 0.9012 0.9733 0.9733 0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77841.59232385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76780031
PAW double counting = 82527.38791731 -82130.82808232
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.79798651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22262065 eV
energy without entropy = -847.23421650 energy(sigma->0) = -847.22648594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1971833E-04 (-0.2056616E-06)
number of electron 559.9999950 magnetization
augmentation part 41.6750594 magnetization
Broyden mixing:
rms(total) = 0.28117E-03 rms(broyden)= 0.28105E-03
rms(prec ) = 0.31633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9040
7.8444 4.6779 2.9315 2.4901 2.2184 1.2565 1.2565 1.0074 1.0074 1.0225
1.0225 0.8667 0.8667 0.9902 0.9902 0.9595 0.9595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77841.63381467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76841327
PAW double counting = 82529.53704084 -82132.97668667
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.75764754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22264037 eV
energy without entropy = -847.23423622 energy(sigma->0) = -847.22650565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8608607E-05 (-0.1632115E-06)
number of electron 559.9999950 magnetization
augmentation part 41.6750594 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.11128756
-Hartree energ DENC = -77841.69686538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76900253
PAW double counting = 82530.13072386 -82133.57007349
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.69549090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22264898 eV
energy without entropy = -847.23424483 energy(sigma->0) = -847.22651426
--------------------------------------------------------------------------------------------------------
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 -90.3114 2 -90.3000 3 -90.2446 4 -89.9480 5 -90.0619
6 -90.2176 7 -90.4250 8 -90.1739 9 -90.2387 10 -90.2201
11 -89.9188 12 -90.4421 13 -90.2043 14 -90.3768 15 -90.4613
16 -90.2813 17 -91.1936 18 -89.9646 19 -90.4048 20 -90.1892
21 -90.4787 22 -90.2438 23 -90.1693 24 -90.6557 25 -89.9419
26 -90.5922 27 -90.1824 28 -91.2025 29 -90.7863 30 -90.7041
31 -90.5031 32 -75.4329 33 -76.3249 34 -76.1498 35 -76.0002
36 -76.4483 37 -76.1233 38 -76.1405 39 -75.9532 40 -76.0575
41 -76.2430 42 -76.0650 43 -75.6986 44 -76.1972 45 -76.3147
46 -76.1981 47 -76.7548 48 -75.4625 49 -75.9650 50 -76.0993
51 -76.2116 52 -76.4124 53 -76.1974 54 -76.1576 55 -76.2184
56 -76.0441 57 -76.3576 58 -76.0439 59 -76.3576 60 -76.1154
61 -76.0671 62 -76.5077 63 -75.4651 64 -76.5222 65 -76.1320
66 -76.9467 67 -76.5041 68 -76.4355 69 -76.1143 70 -76.6050
71 -76.0675 72 -76.3764 73 -76.0527 74 -76.5570 75 -76.2756
76 -76.7872 77 -76.2924 78 -76.4001 79 -75.4923 80 -76.1142
81 -76.0851 82 -76.5189 83 -76.4848 84 -76.2486 85 -76.1581
86 -76.9598 87 -76.0421 88 -76.5384 89 -76.0342 90 -76.4972
91 -76.1783 92 -76.2963 93 -76.1883 94 -76.3025 95 -76.6199
96 -76.6062 97 -76.2956 98 -76.4042 99 -76.0665 100 -76.4618
101 -74.6918 102 -38.9206 103 -40.6572 104 -38.9561 105 -40.6050
106 -38.9385 107 -40.7099 108 -38.9675 109 -40.6870 110 -40.5000
111 -40.3225 112 -40.5650 113 -40.2944 114 -40.1822 115 -40.6892
116 -38.5816 117 -38.7749
E-fermi : -1.2065 XC(G=0): -6.1502 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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255 -3.1977 2.00000
256 -3.1707 2.00000
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258 -3.1315 2.00000
259 -3.0999 2.00000
260 -3.0798 2.00000
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262 -3.0535 2.00000
263 -3.0297 2.00000
264 -3.0062 2.00000
265 -2.9958 2.00000
266 -2.9839 2.00000
267 -2.9669 2.00000
268 -2.9474 2.00000
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270 -2.8416 2.00000
271 -2.8059 2.00000
272 -2.7486 2.00000
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274 -2.6903 2.00000
275 -2.6543 2.00000
276 -2.5564 2.00000
277 -2.4979 2.00000
278 -2.4522 2.00000
279 -2.4201 2.00000
280 -1.3749 1.99992
281 2.5502 -0.00000
282 3.1387 -0.00000
283 3.6256 -0.00000
284 4.0207 -0.00000
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286 4.4676 0.00000
287 4.4980 0.00000
288 4.5692 0.00000
289 4.6129 0.00000
290 4.8102 0.00000
291 4.8396 0.00000
292 5.1065 0.00000
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294 5.1926 0.00000
295 5.2390 0.00000
296 5.2895 0.00000
297 5.3646 0.00000
298 5.3791 0.00000
299 5.4525 0.00000
300 5.4854 0.00000
301 5.5907 0.00000
302 5.6391 0.00000
303 5.7122 0.00000
304 5.7152 0.00000
305 5.8505 0.00000
306 5.9080 0.00000
307 5.9919 0.00000
308 6.0324 0.00000
309 6.0876 0.00000
310 6.1192 0.00000
311 6.1900 0.00000
312 6.2220 0.00000
313 6.2520 0.00000
314 6.2661 0.00000
315 6.3367 0.00000
316 6.3480 0.00000
317 6.3640 0.00000
318 6.4097 0.00000
319 6.4513 0.00000
320 6.5126 0.00000
321 6.5477 0.00000
322 6.5583 0.00000
323 6.5805 0.00000
324 6.5922 0.00000
325 6.6321 0.00000
326 6.6538 0.00000
327 6.6636 0.00000
328 6.7433 0.00000
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331 6.8263 0.00000
332 6.8428 0.00000
333 6.8538 0.00000
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335 6.8800 0.00000
336 6.9249 0.00000
337 6.9914 0.00000
338 6.9962 0.00000
339 7.0377 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9545 2.00000
3 -21.8052 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 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.018 0.073 -0.082 -0.008 -0.032
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0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
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 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 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 57584.73652 57520.46807-69189.28188 -101.01562 440.36004 -168.20284
Hartree 67520.89250 67222.39133-56901.46662 -7.19406 466.05205 -110.09615
E(xc) -2610.93664 -2609.44397 -2611.05026 0.53916 -0.15269 -0.34656
Local ************************118188.67130 110.22262 -925.58566 248.91378
n-local -800.12775 -795.33297 -780.79779 -10.92962 -4.13048 -0.23788
augment 335.33589 332.15925 329.61340 1.12826 1.57623 1.88652
Kinetic 10531.10635 10479.16175 10439.51479 15.09471 23.71300 26.84119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1173346 -24.8262053 -41.1998684 7.8454531 1.8324813 -1.2419332
in kB -13.0488587 -17.8808668 -29.6738606 5.6506220 1.3198293 -0.8944920
external PRESSURE = -20.2011954 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
-----------------------------------------------------------------------------------------------
0.488E+01 0.112E+02 0.734E+02 -.441E+01 -.103E+02 -.733E+02 -.454E+00 -.754E+00 -.345E-01 -.248E-04 -.120E-03 -.247E-03
0.234E+01 0.783E+01 0.231E+03 -.250E+01 -.762E+01 -.231E+03 0.771E-01 -.258E+00 -.307E+00 -.143E-04 -.562E-04 0.173E-03
0.450E+02 0.564E+02 -.459E+03 -.450E+02 -.575E+02 0.459E+03 -.658E-02 0.105E+01 0.382E+00 0.162E-05 -.304E-03 0.417E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.104E-03 -.564E-04 0.175E-03
0.183E+02 0.109E+00 -.776E+02 -.155E+02 0.130E+01 0.781E+02 -.289E+01 -.876E+00 -.113E+01 -.103E-03 -.760E-04 -.474E-03
0.814E+01 0.284E+00 0.375E+03 -.797E+01 -.100E+00 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.741E-04 -.351E-04 0.379E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.230E-04 0.963E-05 -.132E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.300E-06 -.681E-04 -.659E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.987E-05 0.164E-04 0.169E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.481E-05 0.682E-04 -.101E-03
-.353E+02 0.368E+02 -.268E+02 0.411E+02 -.396E+02 0.225E+02 -.588E+01 0.275E+01 0.432E+01 -.235E-04 -.459E-04 0.262E-04
0.456E+02 0.544E+02 -.973E+02 -.514E+02 -.590E+02 0.940E+02 0.582E+01 0.463E+01 0.329E+01 -.172E-04 -.116E-03 0.744E-04
0.465E+02 -.768E+02 -.146E+03 -.515E+02 0.835E+02 0.146E+03 0.492E+01 -.670E+01 0.439E+00 -.934E-04 -.774E-05 0.137E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.165E+03 -.257E+01 0.773E+01 -.587E+00 0.470E-04 -.643E-04 0.278E-03
0.321E+02 -.405E+00 -.203E+03 -.359E+02 -.234E+01 0.210E+03 0.391E+01 0.275E+01 -.677E+01 -.231E-05 0.531E-04 0.380E-03
-.874E+02 0.103E+02 -.165E+03 0.952E+02 -.113E+02 0.168E+03 -.787E+01 0.100E+01 -.239E+01 -.496E-04 0.778E-04 0.124E-03
-.553E+02 0.234E+02 -.123E+03 0.624E+02 -.273E+02 0.123E+03 -.715E+01 0.390E+01 -.553E+00 -.172E-03 0.912E-04 0.118E-03
0.343E+02 -.239E+02 -.538E+02 -.361E+02 0.241E+02 0.455E+02 0.173E+01 -.187E+00 0.815E+01 -.623E-04 0.693E-04 0.288E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.187E+02 0.102E+03 -.583E-12 -.110E-12 0.130E-11 0.138E+03 0.187E+02 -.102E+03 -.595E-03 0.805E-03 0.261E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.018549 0.088325 0.063592
3.65212 1.18156 7.18930 -0.085651 -0.053635 -0.085049
2.94255 0.85249 14.25158 0.004297 0.008932 0.017353
0.98910 3.84707 3.50002 -0.006870 -0.017562 -0.036617
0.92085 3.69558 10.83033 -0.026666 0.535485 -0.565899
3.43530 3.58730 5.34971 -0.010957 0.013007 -0.087348
3.37439 3.35304 12.55838 -0.034406 -0.010849 0.017124
1.26609 6.12413 8.94221 -0.112446 -0.224082 0.235170
3.70954 6.05660 7.17783 -0.033291 0.002503 0.034559
3.23285 5.73553 14.48946 0.016859 -0.044589 -0.031042
1.11662 8.70475 3.42756 0.000983 -0.009407 -0.044558
0.87078 8.50959 10.85368 0.423836 -0.247132 -0.028639
3.51474 8.46827 5.34655 -0.020578 -0.031991 -0.096399
3.39068 8.16134 12.63675 -0.032448 0.043334 -0.000232
6.09869 1.66134 9.05363 0.035017 -0.041027 -0.233804
8.48284 0.93746 7.21389 0.067576 -0.037112 -0.119897
7.94007 1.18188 14.44716 -0.015308 0.006973 0.029428
5.82459 3.56938 3.47336 0.043808 -0.007572 -0.017266
5.85726 4.11193 10.79327 -0.256940 0.861267 -0.193250
8.26296 3.36034 5.36980 0.009062 0.068245 -0.091809
8.18793 3.43916 12.55385 0.003214 -0.004097 0.016066
6.17059 6.58832 9.01652 -0.060215 -0.082676 0.100828
8.54518 5.86533 7.14066 0.074674 0.015395 0.011637
7.97176 6.37878 15.21724 -0.017353 -0.031508 -0.018507
5.89578 8.44666 3.45139 0.049301 -0.008979 -0.000658
5.76001 8.98597 10.84576 0.402868 -0.650680 0.568584
8.36136 8.25931 5.29831 0.010894 0.003300 -0.111039
8.21747 8.33511 12.75408 0.007249 -0.011399 -0.000791
9.40806 3.75915 15.25767 -0.003604 -0.013602 -0.004047
5.29591 2.10096 15.16512 0.038377 0.009036 -0.026834
5.51621 5.01110 16.23597 -0.045479 0.040899 -0.045847
0.70693 0.14143 2.41478 -0.017043 -0.015150 0.022998
0.80354 0.27316 10.26625 -0.104388 -0.019316 -0.008946
2.94701 2.33916 6.28181 0.005299 0.006638 0.037860
2.89828 1.80786 12.92289 -0.014885 0.021269 -0.029641
1.51405 2.61122 2.51433 0.000450 0.037739 0.012215
1.53129 2.68814 9.71572 -0.029471 -0.174953 -0.066748
4.08418 4.76374 6.26957 0.021072 -0.068288 -0.005217
3.51857 4.23831 13.93126 -0.025488 0.049892 -0.010006
4.54227 3.00340 4.30632 0.032001 -0.020642 0.012821
4.37915 3.64663 11.25426 -0.470854 -0.665466 1.129221
2.17960 4.23687 4.54798 -0.037405 0.019749 0.021863
1.95150 3.96821 12.01917 0.011029 -0.002007 -0.007379
2.61443 0.67776 8.34077 0.025321 -0.005391 -0.011561
1.47664 0.66611 14.93663 0.002829 -0.000747 0.001505
0.14594 1.40314 7.86828 -0.034926 0.025322 -0.018366
8.74010 2.23533 15.43208 0.001652 0.005907 -0.005100
0.50429 5.06347 2.56386 -0.008844 -0.017763 0.024385
0.70026 5.12930 10.09721 -0.300506 0.178029 -0.496537
3.01379 7.22496 6.27768 -0.012605 0.050488 -0.006977
3.74174 6.71070 13.27206 -0.026672 -0.028772 -0.002919
1.62502 7.42434 2.49227 0.003161 0.007051 0.024942
1.41301 7.57706 9.64875 -0.047028 0.131211 0.008629
4.11910 9.66193 6.27926 0.020900 -0.022646 0.027355
3.68161 9.21098 13.84484 -0.008646 -0.008675 -0.020451
4.65353 7.88023 4.34164 0.014920 0.004482 0.033152
4.29534 8.47306 11.32413 0.156239 -0.073944 0.016807
2.28489 9.10392 4.49575 -0.011529 0.025768 0.036051
1.83994 8.37678 12.16488 0.024720 -0.019390 0.019264
2.70938 5.61923 8.39061 0.070493 0.018397 -0.071290
0.28934 6.25201 7.65414 -0.018597 0.063898 -0.083416
8.93919 5.20275 15.92862 -0.013880 -0.014788 0.004289
5.44646 9.61874 2.44216 0.012227 -0.010985 0.015118
5.61774 0.77526 10.33697 0.067085 -0.057403 0.258502
7.97477 1.89250 6.00260 -0.025850 0.023018 0.043040
7.66132 1.95998 13.03010 0.005833 0.018665 -0.010019
6.34807 2.30089 2.53032 -0.009610 0.026498 0.007789
6.42912 3.15709 9.60395 0.085512 -0.052972 0.204794
8.57548 4.32833 6.63677 -0.011309 -0.087737 -0.031423
9.02820 4.16143 13.72140 0.018483 -0.000307 0.003050
9.51132 3.20221 4.34874 0.051731 -0.032578 0.005146
9.23204 3.17467 11.40587 1.103728 -0.330921 -1.746948
6.98899 3.94268 4.55149 -0.044305 0.012827 0.015911
6.89361 4.23972 12.04707 0.000134 0.004740 0.002427
7.40348 0.94330 8.42361 -0.098611 0.025789 0.087133
6.50627 0.95609 15.22922 0.020999 -0.004520 -0.019240
4.96210 1.80524 7.91040 0.078347 0.018338 0.097016
3.83274 1.48328 15.48973 -0.030769 0.005415 -0.008918
5.40975 4.75821 2.47045 -0.008083 -0.002569 -0.007184
5.73783 5.63544 10.25661 -0.197410 0.060872 -0.330763
8.05979 6.77225 5.88408 -0.032922 0.040555 0.008778
8.23253 6.99130 13.69976 0.014183 0.021309 -0.021880
6.38818 7.16377 2.51243 0.008859 0.018115 0.014952
6.32809 8.08806 9.62085 -0.014607 0.129458 -0.044044
8.67768 9.19784 6.59030 0.012223 -0.020488 0.023483
8.65096 9.53209 13.90546 0.015884 -0.012691 -0.014011
9.60864 8.12604 4.27782 0.059963 -0.026531 0.024469
9.13650 8.06737 11.37972 -0.655052 0.475754 1.594124
7.09137 8.85605 4.48321 -0.050693 0.037007 0.004012
6.76866 8.82160 12.15900 0.003304 -0.005143 0.002894
7.57319 6.05444 8.42243 -0.025964 -0.005216 0.000658
6.51822 5.64583 15.11380 0.042299 0.013729 -0.053501
5.07830 6.63346 7.82361 0.012931 0.022815 -0.041440
4.07376 5.71848 15.91756 0.046044 -0.022758 0.003035
5.57570 3.37251 16.12870 0.015602 -0.009266 -0.036914
5.24964 2.53208 13.56771 -0.014215 -0.026499 -0.021484
8.05726 7.55543 16.35060 -0.007372 -0.019792 0.010548
1.18424 3.57405 15.79475 0.013909 0.000357 0.000567
1.72782 6.27293 14.81930 0.013482 -0.003531 -0.012900
5.93366 5.39018 17.77553 -0.023582 0.060849 -0.017044
3.54525 6.75838 18.72379 0.021317 0.015643 0.250700
1.01464 1.08523 2.51103 0.002795 -0.016203 -0.013734
1.95568 2.89529 1.69761 0.007073 -0.015270 -0.005590
0.94436 5.95778 2.56480 0.010492 0.012287 -0.012200
2.05618 7.67303 1.65822 -0.000222 -0.016188 0.000691
5.78160 0.81113 2.52924 0.002008 -0.015242 -0.027900
6.72430 2.56641 1.67514 0.000056 -0.011940 0.003616
5.78424 5.68039 2.53562 0.012757 0.019858 -0.011044
6.77779 7.41649 1.65929 0.003761 -0.018424 0.004447
6.00256 2.17587 13.04373 -0.000562 -0.007641 -0.015541
0.79030 0.11026 14.51795 -0.003838 -0.002685 -0.001361
7.47333 8.32700 16.26830 -0.011244 -0.000448 -0.005849
1.47113 2.63993 15.85109 0.003293 0.002460 0.000043
1.28926 5.93382 15.61966 0.050018 -0.002190 0.058397
6.86407 5.25934 18.02822 -0.091522 0.037162 0.032907
4.40146 6.28757 18.76489 -0.049962 0.065575 0.016739
3.36393 6.76903 17.76995 -0.060298 0.012335 -0.127665
-----------------------------------------------------------------------------------
total drift: 0.104948 0.024523 0.007933
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2226489813 eV
energy without entropy= -847.2342448261 energy(sigma->0) = -847.22651426
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.529 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.490 2.081
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 0.981 0.512 2.114
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 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
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 0.601 0.900 0.440 1.941
29 0.624 0.959 0.477 2.060
30 0.627 0.974 0.491 2.093
31 0.625 0.970 0.490 2.085
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 2.978 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 2.999 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
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 2.988 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 2.991 0.005 4.229
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 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 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 2.974 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 1.238 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
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 1.238 2.970 0.006 4.215
95 1.233 2.989 0.005 4.227
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 4.215
99 1.243 2.961 0.011 4.215
100 1.240 2.963 0.010 4.214
101 1.250 2.936 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 0.148 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 0.151 0.006 0.000 0.157
116 0.154 0.006 0.000 0.160
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
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): 1056.416
User time (sec): 867.602
System time (sec): 188.815
Elapsed time (sec): 1057.650
Maximum memory used (kb): 946248.
Average memory used (kb): N/A
Minor page faults: 291691
Major page faults: 0
Voluntary context switches: 22641