./iterations/neb0_image01_iter4_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 20:32:24
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 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 1.59 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 0.328 0.589 0.617- 39 1.62 99 1.64 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 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.655 0.650- 92 1.62 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.385 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.218 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.515 0.695- 100 1.61 92 1.62 95 1.64 94 1.71
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.59 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.153 0.067 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.898 0.228 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.380 0.688 0.565- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.915 0.533 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.426 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.100 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.394 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 0.843 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.977 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.667 0.582 0.647- 31 1.62 24 1.62
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.413 0.591 0.679- 10 1.66 31 1.71
95 0.571 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.675- 113 0.98 29 1.62
99 0.171 0.641 0.630- 114 0.97 10 1.64
100 0.613 0.548 0.759- 115 0.96 31 1.61
101 0.359 0.697 0.799- 116 0.99 117 1.01
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.854 0.694- 97 0.97
113 0.151 0.272 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.705 0.541 0.773- 100 0.96
116 0.447 0.648 0.805- 101 0.99
117 0.328 0.703 0.758- 101 1.01
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
0.302721040 0.087723180 0.608627080
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346014830 0.344241370 0.536064800
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.327701150 0.589051500 0.617164440
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347125710 0.838559260 0.539166550
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814688180 0.120860880 0.616785430
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840109410 0.352271340 0.535893580
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.816532260 0.654580300 0.649840110
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842877560 0.854662250 0.544483450
0.964896080 0.385469140 0.651358940
0.543635770 0.217558250 0.647884030
0.566313950 0.514754790 0.694787080
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297036920 0.185888140 0.551925200
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360297050 0.435292360 0.594423260
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200289860 0.407386120 0.512889270
0.268303470 0.069554680 0.356021960
0.152534130 0.067338510 0.637962300
0.014977020 0.143995640 0.335854020
0.897856260 0.228415060 0.658681170
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379826320 0.687979440 0.564845380
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378172120 0.945238440 0.591030980
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188226280 0.861814940 0.519344250
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.915272620 0.533286880 0.679679040
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786040600 0.200514150 0.556237370
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926270160 0.426275850 0.585751530
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707294930 0.434582760 0.514292000
0.759774050 0.096805540 0.359557990
0.667588820 0.099696410 0.650430490
0.509230030 0.185260820 0.337651730
0.393665700 0.153179340 0.661434340
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842700700 0.716724610 0.584910510
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887171090 0.977393840 0.593715190
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694511460 0.905076770 0.518969130
0.777189760 0.621330640 0.359507640
0.666548260 0.582005850 0.647212120
0.521155360 0.680751250 0.333947090
0.413127310 0.591162880 0.678525000
0.571081430 0.347409010 0.689307940
0.538788320 0.260948070 0.579697080
0.826729070 0.775942860 0.697980830
0.120811180 0.367366260 0.674561370
0.171265400 0.641367650 0.630318050
0.612591000 0.547831590 0.759158920
0.359438870 0.697111780 0.798538160
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
0.615039020 0.222898520 0.557208810
0.082193890 0.010737500 0.619807810
0.765848500 0.854322910 0.693988580
0.150759290 0.271660120 0.676842770
0.131178630 0.608880240 0.665910520
0.705258360 0.540715090 0.772729560
0.447453820 0.648462710 0.804755680
0.327848580 0.702687470 0.757606190
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
0.30272104 0.08772318 0.60862708
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34601483 0.34424137 0.53606480
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32770115 0.58905150 0.61716444
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34712571 0.83855926 0.53916655
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81468818 0.12086088 0.61678543
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84010941 0.35227134 0.53589358
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81653226 0.65458030 0.64984011
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84287756 0.85466225 0.54448345
0.96489608 0.38546914 0.65135894
0.54363577 0.21755825 0.64788403
0.56631395 0.51475479 0.69478708
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29703692 0.18588814 0.55192520
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36029705 0.43529236 0.59442326
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20028986 0.40738612 0.51288927
0.26830347 0.06955468 0.35602196
0.15253413 0.06733851 0.63796230
0.01497702 0.14399564 0.33585402
0.89785626 0.22841506 0.65868117
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37982632 0.68797944 0.56484538
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37817212 0.94523844 0.59103098
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18822628 0.86181494 0.51934425
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91527262 0.53328688 0.67967904
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78604060 0.20051415 0.55623737
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92627016 0.42627585 0.58575153
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70729493 0.43458276 0.51429200
0.75977405 0.09680554 0.35955799
0.66758882 0.09969641 0.65043049
0.50923003 0.18526082 0.33765173
0.39366570 0.15317934 0.66143434
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84270070 0.71672461 0.58491051
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88717109 0.97739384 0.59371519
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69451146 0.90507677 0.51896913
0.77718976 0.62133064 0.35950764
0.66654826 0.58200585 0.64721212
0.52115536 0.68075125 0.33394709
0.41312731 0.59116288 0.67852500
0.57108143 0.34740901 0.68930794
0.53878832 0.26094807 0.57969708
0.82672907 0.77594286 0.69798083
0.12081118 0.36736626 0.67456137
0.17126540 0.64136765 0.63031805
0.61259100 0.54783159 0.75915892
0.35943887 0.69711178 0.79853816
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
0.61503902 0.22289852 0.55720881
0.08219389 0.01073750 0.61980781
0.76584850 0.85432291 0.69398858
0.15075929 0.27166012 0.67684277
0.13117863 0.60888024 0.66591052
0.70525836 0.54071509 0.77272956
0.44745382 0.64846271 0.80475568
0.32784858 0.70268747 0.75760619
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94981068 0.85480274 14.25872047
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37167923 3.35439807 12.55875459
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.19322487 5.73990631 14.45873101
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38250400 8.17118977 12.63142140
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93858233 1.17770709 14.44985168
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18629493 3.43264466 12.55474331
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.95655163 6.37843991 15.22424615
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21326867 8.32810246 12.75598403
9.40225617 3.75613465 15.25982881
5.29736091 2.11995721 15.17841973
5.51834435 5.01593540 16.27724938
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89442280 1.81135352 12.93032697
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51084975 4.24162805 13.92595792
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95168849 3.96970072 12.01580569
2.61443487 0.67776306 8.34076855
1.48634137 0.65616799 14.94597662
0.14594088 1.40313959 7.86828051
8.74899871 2.22574944 15.43137167
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70114921 6.70389182 13.23301681
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68503015 9.21070584 13.84648467
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83413710 8.39780056 12.16703090
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.91870930 5.19651801 15.92330305
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65943114 1.95387404 13.03135111
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02587285 4.15376829 13.72279940
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89210813 4.23471348 12.04866840
7.40348147 0.94330416 8.42360953
6.50519909 0.97147372 15.23807738
4.96210037 1.80524071 7.91039668
3.83600455 1.49262851 15.49587206
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21154529 6.98399395 13.70309626
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64487900 9.52403834 13.90936948
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76754191 8.81935767 12.15824271
7.57318572 6.05444458 8.42242995
6.49505954 5.67125124 15.16267844
5.07830460 6.63345802 7.82360556
4.02564471 5.76048027 15.89626657
5.56480020 3.38526456 16.14888584
5.25012580 2.54276150 13.58095769
8.05591261 7.56103553 16.35207153
1.17722280 3.57973439 15.80340792
1.66886486 6.24969162 14.76688957
5.96928273 5.33824632 17.78533225
3.50248737 6.79288026 18.70789648
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
5.99313702 2.17199451 13.05410969
0.80092357 0.10462964 14.52065903
7.46267286 8.32479582 16.25854238
1.46904676 2.64714314 15.85685583
1.27824655 5.93312390 15.60073857
6.87226314 5.26890087 18.10326086
4.36013321 6.31882815 18.85355855
3.19466148 6.84721157 17.74895539
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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 1344
Maximum index for augmentation-charges 1357 (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) : 0.4228953E+04 (-0.2386164E+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 = 45842.04736812
-Hartree energ DENC = -75949.48560945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61789672
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01715783
eigenvalues EBANDS = -1936.26895971
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.95345425 eV
energy without entropy = 4228.97061208 energy(sigma->0) = 4228.95917352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4659715E+04 (-0.4556460E+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 = 45842.04736812
-Hartree energ DENC = -75949.48560945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61789672
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01452004
eigenvalues EBANDS = -6596.01534022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.76124839 eV
energy without entropy = -430.77576843 energy(sigma->0) = -430.76608841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126005E+03 (-0.5103917E+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 = 45842.04736812
-Hartree energ DENC = -75949.48560945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61789672
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160242
eigenvalues EBANDS = -7108.61294699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.36177279 eV
energy without entropy = -943.37337521 energy(sigma->0) = -943.36564026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221272E+02 (-0.1216734E+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 = 45842.04736812
-Hartree energ DENC = -75949.48560945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61789672
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -7120.82566058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57449133 eV
energy without entropy = -955.58608880 energy(sigma->0) = -955.57835715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4023368E+00 (-0.4018095E+00)
number of electron 559.9999676 magnetization
augmentation part 51.8977922 magnetization
Broyden mixing:
rms(total) = 0.81274E+01 rms(broyden)= 0.81218E+01
rms(prec ) = 0.84394E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -75949.48560945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61789672
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -7121.22799724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.97682809 eV
energy without entropy = -955.98842546 energy(sigma->0) = -955.98069388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1082050E+03 (-0.4718395E+02)
number of electron 559.9999730 magnetization
augmentation part 42.2496975 magnetization
Broyden mixing:
rms(total) = 0.37637E+01 rms(broyden)= 0.37614E+01
rms(prec ) = 0.37965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77257.55568563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.62528389
PAW double counting = 45917.46012998 -45520.85760546
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5765.22006875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.77181105 eV
energy without entropy = -847.78340686 energy(sigma->0) = -847.77567632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4747797E+00 (-0.1438724E+01)
number of electron 559.9999731 magnetization
augmentation part 41.5693661 magnetization
Broyden mixing:
rms(total) = 0.14624E+01 rms(broyden)= 0.14622E+01
rms(prec ) = 0.14905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77467.26077312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.75337953
PAW double counting = 65567.12730943 -65170.20692956
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5566.48615256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.29703134 eV
energy without entropy = -847.30862718 energy(sigma->0) = -847.30089662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3402256E+00 (-0.9561944E-01)
number of electron 559.9999730 magnetization
augmentation part 41.7838896 magnetization
Broyden mixing:
rms(total) = 0.59350E+00 rms(broyden)= 0.59348E+00
rms(prec ) = 0.61092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
1.0864 1.0864 2.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77566.14097416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.72452202
PAW double counting = 75619.99550213 -75223.13179575
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5471.18019493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95680574 eV
energy without entropy = -846.96840158 energy(sigma->0) = -846.96067102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4785651E-01 (-0.4196975E-01)
number of electron 559.9999730 magnetization
augmentation part 41.7083483 magnetization
Broyden mixing:
rms(total) = 0.86726E-01 rms(broyden)= 0.86682E-01
rms(prec ) = 0.97524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
2.5216 1.0363 1.0363 1.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77692.66266813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64664848
PAW double counting = 83484.96288786 -83088.68321935
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5349.94873303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90894923 eV
energy without entropy = -846.92054507 energy(sigma->0) = -846.91281451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.5362231E-02 (-0.6957243E-02)
number of electron 559.9999730 magnetization
augmentation part 41.6669798 magnetization
Broyden mixing:
rms(total) = 0.58762E-01 rms(broyden)= 0.58734E-01
rms(prec ) = 0.67421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
2.5537 1.6668 1.0260 1.0260 0.6666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77716.37367004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18669698
PAW double counting = 83030.89031870 -82634.57271392
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5326.82107812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91431146 eV
energy without entropy = -846.92590730 energy(sigma->0) = -846.91817674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.8662700E-03 (-0.6633260E-03)
number of electron 559.9999730 magnetization
augmentation part 41.6796781 magnetization
Broyden mixing:
rms(total) = 0.32711E-01 rms(broyden)= 0.32708E-01
rms(prec ) = 0.42088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.5073 2.2653 1.0260 1.0260 1.0208 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77727.94589388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29683678
PAW double counting = 82814.30479373 -82417.90490172
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5315.44041505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91344519 eV
energy without entropy = -846.92504103 energy(sigma->0) = -846.91731047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.5615244E-03 (-0.6946330E-03)
number of electron 559.9999730 magnetization
augmentation part 41.6804103 magnetization
Broyden mixing:
rms(total) = 0.11693E-01 rms(broyden)= 0.11682E-01
rms(prec ) = 0.21227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
2.9759 2.5170 1.1526 1.1526 0.9084 0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77745.77141058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43938505
PAW double counting = 82498.48024785 -82102.01269362
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.82567036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91400671 eV
energy without entropy = -846.92560255 energy(sigma->0) = -846.91787199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2931186E-02 (-0.4580917E-03)
number of electron 559.9999730 magnetization
augmentation part 41.6853137 magnetization
Broyden mixing:
rms(total) = 0.13381E-01 rms(broyden)= 0.13375E-01
rms(prec ) = 0.17666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
3.1427 2.5422 1.1656 1.1656 1.1549 1.1549 0.8875 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77759.46883514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51535911
PAW double counting = 82403.41893999 -82006.90352377
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.25501304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91693790 eV
energy without entropy = -846.92853374 energy(sigma->0) = -846.92080318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3894936E-02 (-0.2855448E-03)
number of electron 559.9999730 magnetization
augmentation part 41.6842956 magnetization
Broyden mixing:
rms(total) = 0.92621E-02 rms(broyden)= 0.92534E-02
rms(prec ) = 0.12222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6202
3.5350 2.4213 2.2730 1.1857 1.1857 0.8959 1.0349 1.0251 1.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77767.28144735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54263161
PAW double counting = 82454.55019322 -82058.03676095
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.47158432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92083283 eV
energy without entropy = -846.93242867 energy(sigma->0) = -846.92469811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.5035190E-02 (-0.1417141E-03)
number of electron 559.9999730 magnetization
augmentation part 41.6821789 magnetization
Broyden mixing:
rms(total) = 0.42852E-02 rms(broyden)= 0.42787E-02
rms(prec ) = 0.58122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7321
4.9325 2.7763 2.4783 1.0955 1.0955 1.0930 1.0930 0.8814 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77776.65335427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57925795
PAW double counting = 82554.82537545 -82158.32031067
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5267.13297143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92586802 eV
energy without entropy = -846.93746386 energy(sigma->0) = -846.92973330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2035182E-02 (-0.3806212E-04)
number of electron 559.9999730 magnetization
augmentation part 41.6811288 magnetization
Broyden mixing:
rms(total) = 0.38405E-02 rms(broyden)= 0.38394E-02
rms(prec ) = 0.44803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
5.3666 2.8200 2.4640 1.0332 1.0332 1.0359 1.0359 1.1898 1.1489 0.9239
0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77780.54202792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58172483
PAW double counting = 82564.46391144 -82167.96222274
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5263.24542377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92790321 eV
energy without entropy = -846.93949905 energy(sigma->0) = -846.93176849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9754576E-03 (-0.2431583E-04)
number of electron 559.9999730 magnetization
augmentation part 41.6814873 magnetization
Broyden mixing:
rms(total) = 0.26302E-02 rms(broyden)= 0.26282E-02
rms(prec ) = 0.31050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7288
5.7002 2.8299 2.4528 1.3468 1.3468 1.2240 1.0600 1.0600 0.8774 0.8774
0.9851 0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77781.48877671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57652467
PAW double counting = 82550.08909340 -82153.58755806
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5262.29429690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92887866 eV
energy without entropy = -846.94047450 energy(sigma->0) = -846.93274394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.7342085E-03 (-0.2937094E-05)
number of electron 559.9999730 magnetization
augmentation part 41.6816676 magnetization
Broyden mixing:
rms(total) = 0.14030E-02 rms(broyden)= 0.14027E-02
rms(prec ) = 0.17787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
6.9081 3.2609 2.4985 2.4985 1.1800 1.1800 1.0558 1.0558 0.8646 0.9625
0.9625 0.9580 0.9580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77782.17813271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57389132
PAW double counting = 82540.73858213 -82144.23810686
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5261.60198170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92961287 eV
energy without entropy = -846.94120871 energy(sigma->0) = -846.93347815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.5842196E-03 (-0.4404710E-05)
number of electron 559.9999730 magnetization
augmentation part 41.6819325 magnetization
Broyden mixing:
rms(total) = 0.77186E-03 rms(broyden)= 0.77111E-03
rms(prec ) = 0.91415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
7.1815 3.3918 2.5846 2.4972 1.2535 1.2535 0.9798 0.9798 1.0248 1.0248
0.8648 0.8648 1.0795 1.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77782.89456298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57136561
PAW double counting = 82533.51313029 -82137.01352313
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5260.88274184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93019709 eV
energy without entropy = -846.94179293 energy(sigma->0) = -846.93406237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.9316896E-04 (-0.3380970E-05)
number of electron 559.9999730 magnetization
augmentation part 41.6817164 magnetization
Broyden mixing:
rms(total) = 0.68987E-03 rms(broyden)= 0.68858E-03
rms(prec ) = 0.76893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8126
7.3795 3.5003 2.7754 2.4763 1.2482 1.2482 0.9741 0.9741 1.1245 1.1245
0.9440 0.9440 0.9076 0.8418 0.7274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77783.01175981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57376366
PAW double counting = 82534.79413155 -82138.29400067
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5260.76855994
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93029026 eV
energy without entropy = -846.94188610 energy(sigma->0) = -846.93415554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3440709E-04 (-0.3337881E-06)
number of electron 559.9999730 magnetization
augmentation part 41.6818445 magnetization
Broyden mixing:
rms(total) = 0.58445E-03 rms(broyden)= 0.58441E-03
rms(prec ) = 0.63751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8115
7.4592 3.6821 2.7852 2.4376 1.4358 1.2994 1.2994 1.0507 1.0507 0.8702
0.9111 0.9111 0.9859 0.9859 0.9095 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77783.04383346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57350902
PAW double counting = 82534.38546975 -82137.88443932
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5260.73716561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93032467 eV
energy without entropy = -846.94192051 energy(sigma->0) = -846.93418995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2255823E-04 (-0.2076418E-06)
number of electron 559.9999730 magnetization
augmentation part 41.6818831 magnetization
Broyden mixing:
rms(total) = 0.28008E-03 rms(broyden)= 0.27997E-03
rms(prec ) = 0.31986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9010
7.8652 4.6615 2.9122 2.4961 2.1953 1.2604 1.2604 0.9706 0.9706 0.9809
0.9809 1.0127 1.0127 1.0100 1.0100 0.8585 0.8585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77783.07608710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57398801
PAW double counting = 82536.40118961 -82139.89968084
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5260.70589186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93034723 eV
energy without entropy = -846.94194307 energy(sigma->0) = -846.93421251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1186240E-04 (-0.1725532E-06)
number of electron 559.9999730 magnetization
augmentation part 41.6818591 magnetization
Broyden mixing:
rms(total) = 0.11676E-03 rms(broyden)= 0.11656E-03
rms(prec ) = 0.13971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9094
7.9602 4.8603 2.8859 2.4852 2.4852 0.9655 0.9655 1.0573 1.0573 1.2881
1.2881 1.2768 1.0510 1.0510 1.0235 0.8752 0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77783.13644696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57473226
PAW double counting = 82536.90937608 -82140.40755109
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5260.64660433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93035909 eV
energy without entropy = -846.94195493 energy(sigma->0) = -846.93422437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3321235E-05 (-0.6882004E-07)
number of electron 559.9999730 magnetization
augmentation part 41.6818591 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.04736812
-Hartree energ DENC = -77783.16746635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57507475
PAW double counting = 82537.39396596 -82140.89228165
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5260.61579007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93036241 eV
energy without entropy = -846.94195825 energy(sigma->0) = -846.93422769
--------------------------------------------------------------------------------------------------------
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 -90.2738 2 -90.2796 3 -90.2110 4 -89.9508 5 -90.0151
6 -90.2094 7 -90.3603 8 -90.1466 9 -90.2197 10 -90.0876
11 -89.9219 12 -90.3924 13 -90.1963 14 -90.3002 15 -90.4302
16 -90.2601 17 -91.1531 18 -89.9685 19 -90.3621 20 -90.1807
21 -90.4327 22 -90.2143 23 -90.1508 24 -90.6022 25 -89.9459
26 -90.5506 27 -90.1744 28 -91.1721 29 -90.7408 30 -90.6744
31 -90.5542 32 -75.4406 33 -76.2714 34 -76.1352 35 -75.9617
36 -76.4568 37 -76.0837 38 -76.1270 39 -75.8684 40 -76.0554
41 -76.1908 42 -76.0620 43 -75.6582 44 -76.1694 45 -76.2676
46 -76.1695 47 -76.7123 48 -75.4705 49 -75.9260 50 -76.0858
51 -76.1409 52 -76.4218 53 -76.1751 54 -76.1435 55 -76.1862
56 -76.0422 57 -76.3090 58 -76.0411 59 -76.3222 60 -76.0904
61 -76.0452 62 -76.4660 63 -75.4741 64 -76.4869 65 -76.1180
66 -76.8989 67 -76.5138 68 -76.3983 69 -76.0994 70 -76.5522
71 -76.0646 72 -76.3296 73 -76.0501 74 -76.5125 75 -76.2485
76 -76.7455 77 -76.2672 78 -76.3585 79 -75.5026 80 -76.0799
81 -76.0728 82 -76.4879 83 -76.4960 84 -76.2133 85 -76.1426
86 -76.9121 87 -76.0399 88 -76.4931 89 -76.0319 90 -76.4546
91 -76.1531 92 -76.2667 93 -76.1649 94 -75.9655 95 -76.6404
96 -76.5759 97 -76.2488 98 -76.3640 99 -76.0213 100 -76.5598
101 -74.7064 102 -38.9286 103 -40.6688 104 -38.9647 105 -40.6177
106 -38.9478 107 -40.7227 108 -38.9784 109 -40.7020 110 -40.4771
111 -40.2837 112 -40.5229 113 -40.2601 114 -40.1567 115 -40.9789
116 -38.6141 117 -38.4795
E-fermi : -1.2193 XC(G=0): -6.1537 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8426 2.00000
3 -21.8416 2.00000
4 -21.7082 2.00000
5 -21.6259 2.00000
6 -21.5826 2.00000
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250 -3.2559 2.00000
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254 -3.1796 2.00000
255 -3.1351 2.00000
256 -3.1210 2.00000
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258 -3.0831 2.00000
259 -3.0616 2.00000
260 -3.0464 2.00000
261 -3.0378 2.00000
262 -3.0091 2.00000
263 -2.9953 2.00000
264 -2.9678 2.00000
265 -2.9571 2.00000
266 -2.9431 2.00000
267 -2.8950 2.00000
268 -2.8481 2.00000
269 -2.8219 2.00000
270 -2.7882 2.00000
271 -2.7809 2.00000
272 -2.7145 2.00000
273 -2.6758 2.00000
274 -2.6409 2.00000
275 -2.6102 2.00000
276 -2.5623 2.00000
277 -2.4994 2.00000
278 -2.4241 2.00000
279 -2.4184 2.00000
280 -1.3876 1.99992
281 2.5757 -0.00000
282 3.1326 -0.00000
283 3.6219 -0.00000
284 3.9913 -0.00000
285 4.3999 0.00000
286 4.4475 0.00000
287 4.4762 0.00000
288 4.5899 0.00000
289 4.6172 0.00000
290 4.8020 0.00000
291 4.8572 0.00000
292 5.0329 0.00000
293 5.1628 0.00000
294 5.2073 0.00000
295 5.2483 0.00000
296 5.3021 0.00000
297 5.3436 0.00000
298 5.3904 0.00000
299 5.4337 0.00000
300 5.4915 0.00000
301 5.5738 0.00000
302 5.6652 0.00000
303 5.7031 0.00000
304 5.7524 0.00000
305 5.8553 0.00000
306 5.9097 0.00000
307 5.9890 0.00000
308 6.0231 0.00000
309 6.0779 0.00000
310 6.1117 0.00000
311 6.1989 0.00000
312 6.2309 0.00000
313 6.2562 0.00000
314 6.2932 0.00000
315 6.3519 0.00000
316 6.3621 0.00000
317 6.3876 0.00000
318 6.4251 0.00000
319 6.4526 0.00000
320 6.5067 0.00000
321 6.5527 0.00000
322 6.5769 0.00000
323 6.5812 0.00000
324 6.5986 0.00000
325 6.6508 0.00000
326 6.6573 0.00000
327 6.6819 0.00000
328 6.7622 0.00000
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330 6.8131 0.00000
331 6.8346 0.00000
332 6.8574 0.00000
333 6.8760 0.00000
334 6.8922 0.00000
335 6.9124 0.00000
336 6.9248 0.00000
337 7.0060 0.00000
338 7.0345 0.00000
339 7.0874 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9142 2.00000
3 -21.7753 2.00000
4 -21.6831 2.00000
5 -21.6658 2.00000
6 -21.5571 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
19.206 26.801 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.801 37.404 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.004 -0.005 7.987 -0.000 0.000 14.906 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.074 -0.082 -0.007 -0.033
-7.078 3.881 -0.118 -0.009 -0.041 0.047 0.004 0.019
0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.015 -0.009 0.057 6.441 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
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-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57499.60845 57469.02061-69126.77013 -74.56691 413.19944 -140.75702
Hartree 67464.90926 67184.36475-56866.03411 3.98300 446.50892 -102.33358
E(xc) -2610.72976 -2609.27629 -2610.87110 0.51651 -0.21080 -0.20767
Local ************************118092.34059 74.17956 -879.78371 219.36807
n-local -801.11033 -795.18862 -779.68361 -10.09295 -3.92632 -0.29007
augment 335.56862 332.27610 329.61302 1.04406 1.65382 1.51062
Kinetic 10531.07590 10478.94722 10436.38638 14.71944 25.56768 19.61175
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6353981 -24.5684456 -41.4217763 9.7827046 3.0090273 -3.0979025
in kB -14.8624729 -17.6952175 -29.8336879 7.0459112 2.1672267 -2.2312384
external PRESSURE = -20.7971261 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.916E+02 -.952E+02 -.666E+03 -.115E+03 0.113E+03 0.698E+03 0.226E+02 -.171E+02 -.317E+02 -.572E-03 0.449E-03 0.550E-03
-.120E+02 -.497E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.153E-04 -.118E-04 -.426E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.230E-04 -.483E-04 -.430E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.268E-04 0.225E-04 -.258E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.226E-04 0.237E-04 -.828E-04
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.277E-05 -.177E-04 -.158E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.856E-05 -.568E-04 0.538E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.184E-04 0.745E-05 0.120E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.149E-04 0.350E-04 -.295E-04
-.349E+02 0.379E+02 -.269E+02 0.407E+02 -.408E+02 0.225E+02 -.583E+01 0.288E+01 0.437E+01 -.113E-04 -.308E-04 0.465E-04
0.461E+02 0.540E+02 -.967E+02 -.519E+02 -.586E+02 0.933E+02 0.583E+01 0.460E+01 0.334E+01 0.256E-04 -.294E-04 0.112E-03
0.476E+02 -.762E+02 -.145E+03 -.525E+02 0.829E+02 0.145E+03 0.499E+01 -.662E+01 0.538E+00 0.232E-04 -.672E-04 0.113E-03
-.264E+02 0.752E+02 -.164E+03 0.291E+02 -.830E+02 0.164E+03 -.262E+01 0.772E+01 -.562E+00 0.229E-04 -.255E-04 0.188E-03
0.285E+02 -.218E+01 -.206E+03 -.320E+02 -.390E+00 0.213E+03 0.351E+01 0.257E+01 -.705E+01 -.564E-05 0.411E-04 0.235E-03
-.872E+02 0.529E+01 -.169E+03 0.957E+02 -.585E+01 0.172E+03 -.809E+01 0.530E+00 -.312E+01 -.832E-05 0.507E-04 0.570E-04
-.550E+02 0.237E+02 -.126E+03 0.609E+02 -.270E+02 0.126E+03 -.670E+01 0.365E+01 -.152E+01 -.103E-03 0.581E-04 0.481E-04
0.409E+02 -.258E+02 -.597E+02 -.421E+02 0.258E+02 0.544E+02 0.252E+01 -.574E+00 0.681E+01 -.484E-04 0.581E-04 0.163E-03
-----------------------------------------------------------------------------------------------
-.131E+03 -.231E+02 0.101E+03 -.831E-12 0.529E-12 -.581E-11 0.131E+03 0.231E+02 -.101E+03 -.680E-03 0.929E-04 0.213E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.007378 0.081071 0.095042
3.65212 1.18156 7.18930 -0.085933 -0.052730 -0.063021
2.94981 0.85480 14.25872 -0.005934 -0.000055 0.005594
0.98910 3.84707 3.50002 -0.007060 -0.018715 -0.016326
0.92085 3.69558 10.83033 -0.077247 0.524824 -0.602141
3.43530 3.58730 5.34971 -0.010762 0.011980 -0.066244
3.37168 3.35440 12.55875 -0.007428 -0.027605 -0.040207
1.26609 6.12413 8.94221 -0.115327 -0.241905 0.254468
3.70954 6.05660 7.17783 -0.031633 0.002762 0.054400
3.19322 5.73991 14.45873 0.346465 -0.050403 0.334330
1.11662 8.70475 3.42756 0.000398 -0.008283 -0.024460
0.87078 8.50959 10.85368 0.343557 -0.170463 -0.055625
3.51474 8.46827 5.34655 -0.020217 -0.031090 -0.075591
3.38250 8.17119 12.63142 -0.005547 0.043420 -0.010724
6.09869 1.66134 9.05363 0.036620 -0.034169 -0.215598
8.48284 0.93746 7.21389 0.072962 -0.033162 -0.096752
7.93858 1.17771 14.44985 -0.006447 0.005157 0.001335
5.82459 3.56938 3.47336 0.043942 -0.009243 0.005090
5.85726 4.11193 10.79327 -0.271589 0.843261 -0.168079
8.26296 3.36034 5.36980 0.009915 0.065121 -0.070377
8.18629 3.43264 12.55474 0.020504 -0.005702 -0.012566
6.17059 6.58832 9.01652 -0.060899 -0.077654 0.119486
8.54518 5.86533 7.14066 0.075427 0.017127 0.031171
7.95655 6.37844 15.22425 0.093644 0.052860 0.008186
5.89578 8.44666 3.45139 0.049087 -0.007193 0.021505
5.76001 8.98597 10.84576 0.376222 -0.659856 0.569357
8.36136 8.25931 5.29831 0.011736 0.002466 -0.089487
8.21327 8.32810 12.75598 0.025567 0.010827 -0.028838
9.40226 3.75613 15.25983 0.012418 -0.012742 -0.024582
5.29736 2.11996 15.17842 -0.040227 -0.159293 -0.086166
5.51834 5.01594 16.27725 -1.644126 0.595418 -1.093406
0.70693 0.14143 2.41478 -0.017238 -0.013233 0.015806
0.80354 0.27316 10.26625 -0.114827 0.004024 -0.060172
2.94701 2.33916 6.28181 0.005409 0.012404 0.026928
2.89442 1.81135 12.93033 0.022931 -0.015440 -0.030874
1.51405 2.61122 2.51433 0.001474 0.035832 0.005104
1.53129 2.68814 9.71572 -0.028456 -0.180826 -0.079289
4.08418 4.76374 6.26957 0.020597 -0.072911 -0.015344
3.51085 4.24163 13.92596 -0.016132 -0.008349 -0.006997
4.54227 3.00340 4.30632 0.037399 -0.019865 0.001884
4.37915 3.64663 11.25426 -0.486690 -0.691669 1.151863
2.17960 4.23687 4.54798 -0.042374 0.020633 0.011330
1.95169 3.96970 12.01581 0.004029 -0.002972 0.007767
2.61443 0.67776 8.34077 0.033833 -0.005467 -0.024384
1.48634 0.65617 14.94598 -0.014338 0.013295 0.014300
0.14594 1.40314 7.86828 -0.042871 0.026189 -0.034477
8.74900 2.22575 15.43137 -0.014423 0.022476 0.005371
0.50429 5.06347 2.56386 -0.009151 -0.014862 0.016319
0.70026 5.12930 10.09721 -0.305487 0.192439 -0.515972
3.01379 7.22496 6.27768 -0.012883 0.055422 -0.016986
3.70115 6.70389 13.23302 0.000032 -0.054552 0.067473
1.62502 7.42434 2.49227 0.004487 0.004118 0.017366
1.41301 7.57706 9.64875 -0.034958 0.132770 0.032133
4.11910 9.66193 6.27926 0.020851 -0.028385 0.016454
3.68503 9.21071 13.84648 0.010063 -0.004491 -0.020654
4.65353 7.88023 4.34164 0.020266 0.004525 0.022140
4.29534 8.47306 11.32413 0.171626 -0.014269 -0.041296
2.28489 9.10392 4.49575 -0.016314 0.025948 0.025448
1.83414 8.39780 12.16703 0.000128 -0.001355 0.006507
2.70938 5.61923 8.39061 0.074181 0.020864 -0.081425
0.28934 6.25201 7.65414 -0.021141 0.066457 -0.091676
8.91871 5.19652 15.92330 0.031703 -0.043024 0.091768
5.44646 9.61874 2.44216 0.012037 -0.009205 0.006870
5.61774 0.77526 10.33697 0.070600 -0.051450 0.253100
7.97477 1.89250 6.00260 -0.027100 0.028660 0.031841
7.65943 1.95387 13.03135 0.007263 0.011600 -0.012062
6.34807 2.30089 2.53032 -0.008921 0.024668 0.000287
6.42912 3.15709 9.60395 0.087590 -0.057135 0.191001
8.57548 4.32833 6.63677 -0.011865 -0.091446 -0.041357
9.02587 4.15377 13.72280 -0.002019 -0.000230 -0.028462
9.51132 3.20221 4.34874 0.057001 -0.030770 -0.005298
9.23204 3.17467 11.40587 1.080875 -0.336693 -1.731918
6.98899 3.94268 4.55149 -0.050007 0.013941 0.004631
6.89211 4.23471 12.04867 0.011173 0.015767 0.000498
7.40348 0.94330 8.42361 -0.095285 0.024211 0.077206
6.50520 0.97147 15.23808 0.026979 -0.017772 0.003839
4.96210 1.80524 7.91040 0.073416 0.016944 0.086835
3.83600 1.49263 15.49587 -0.050170 -0.026811 -0.000826
5.40975 4.75821 2.47045 -0.008420 0.001038 -0.016818
5.73783 5.63544 10.25661 -0.185923 0.058980 -0.330569
8.05979 6.77225 5.88408 -0.033481 0.045062 -0.001245
8.21155 6.98399 13.70310 0.015647 0.024041 -0.053971
6.38818 7.16377 2.51243 0.009608 0.014690 0.006170
6.32809 8.08806 9.62085 -0.015381 0.123661 -0.056274
8.67768 9.19784 6.59030 0.011302 -0.026554 0.011945
8.64488 9.52404 13.90937 -0.000607 0.007283 0.004094
9.60864 8.12604 4.27782 0.065307 -0.025467 0.014048
9.13650 8.06737 11.37972 -0.710621 0.429066 1.660615
7.09137 8.85605 4.48321 -0.056268 0.037252 -0.007137
6.76754 8.81936 12.15824 -0.001557 -0.002345 0.001745
7.57319 6.05444 8.42243 -0.020946 -0.006431 -0.009661
6.49506 5.67125 15.16268 0.137471 0.063234 -0.431043
5.07830 6.63346 7.82361 0.007967 0.021438 -0.051119
4.02564 5.76048 15.89627 1.277430 -0.700345 0.490084
5.56480 3.38526 16.14889 -0.028610 -0.167657 -0.090494
5.25013 2.54276 13.58096 -0.008195 0.021744 -0.079332
8.05591 7.56104 16.35207 0.012345 0.011278 0.012523
1.17722 3.57973 15.80341 0.017699 -0.001377 0.011626
1.66886 6.24969 14.76689 0.141807 -0.007015 0.014146
5.96928 5.33825 17.78533 -0.690862 0.473568 0.768466
3.50249 6.79288 18.70790 -0.563710 0.282340 -0.275348
1.01464 1.08523 2.51103 0.002851 -0.016613 -0.011873
1.95568 2.89529 1.69761 0.007105 -0.015286 -0.002617
0.94436 5.95778 2.56480 0.010326 0.011772 -0.009863
2.05618 7.67303 1.65822 -0.000440 -0.015196 0.003999
5.78160 0.81113 2.52924 0.002123 -0.015535 -0.025879
6.72430 2.56641 1.67514 0.000586 -0.012026 0.006809
5.78424 5.68039 2.53562 0.012852 0.019351 -0.008195
6.77779 7.41649 1.65929 0.004583 -0.017363 0.008628
5.99314 2.17199 13.05411 0.023281 -0.001256 -0.019591
0.80092 0.10463 14.52066 -0.003677 -0.000389 -0.001326
7.46267 8.32480 16.25854 0.006246 0.008861 0.017349
1.46905 2.64714 15.85686 0.009711 0.000922 0.005253
1.27825 5.93312 15.60074 -0.005476 0.002303 0.044082
6.87226 5.26890 18.10326 0.425346 -0.037052 0.000915
4.36013 6.31883 18.85356 -0.783387 0.337696 -1.077621
3.19466 6.84721 17.74896 1.317206 -0.563712 1.465102
-----------------------------------------------------------------------------------
total drift: 0.089321 0.006642 0.011489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9303624097 eV
energy without entropy= -846.9419582503 energy(sigma->0) = -846.93422769
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.605 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 0.966 0.488 2.078
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.516 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.948 0.472 2.040
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.624 0.960 0.478 2.062
30 0.627 0.976 0.493 2.096
31 0.620 0.959 0.485 2.064
32 1.239 2.973 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 1.237 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 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 1.235 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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.954 0.006 4.200
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.969 0.008 4.220
79 1.239 2.972 0.009 4.221
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 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.239 2.994 0.006 4.240
93 1.231 3.007 0.005 4.242
94 1.238 2.941 0.005 4.184
95 1.233 2.992 0.005 4.230
96 1.244 2.987 0.010 4.240
97 1.244 2.955 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.245 2.957 0.011 4.212
100 1.233 2.994 0.010 4.237
101 1.240 2.923 0.012 4.175
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.153 0.006 0.000 0.160
116 0.149 0.005 0.000 0.154
117 0.144 0.005 0.000 0.149
--------------------------------------------------
tot 108.10 239.32 16.12 363.54
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1073.229
User time (sec): 873.720
System time (sec): 199.509
Elapsed time (sec): 1074.581
Maximum memory used (kb): 942676.
Average memory used (kb): N/A
Minor page faults: 268955
Major page faults: 0
Voluntary context switches: 24410