./iterations/neb0_image01_iter40_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 08:58:28
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 0.588 0.619- 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 55 1.63 57 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.655 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 1.65 76 1.67
31 0.566 0.515 0.694- 92 1.63 94 1.63 100 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 0.298 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 0.383 0.688 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.861 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 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 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 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 0.844 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 0.978 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 0.580 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.63 10 1.66
95 0.571 0.346 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.579- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.643 0.632- 114 0.97 10 1.63
100 0.610 0.551 0.759- 115 0.97 31 1.64
101 0.364 0.694 0.799- 116 0.96 117 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 0.131 0.609 0.666- 99 0.97
115 0.706 0.539 0.770- 100 0.97
116 0.450 0.645 0.801- 101 0.96
117 0.343 0.696 0.758- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302147850 0.087478070 0.608423070
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346171350 0.344246300 0.536138440
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332065770 0.588330940 0.618590020
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347629790 0.837649610 0.539417690
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814651590 0.121212860 0.616723070
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840164330 0.352640830 0.535867300
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817944460 0.654850430 0.649604680
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843131350 0.855348580 0.544354780
0.965350260 0.385656510 0.651284800
0.543260580 0.215915560 0.647477280
0.565751170 0.514512640 0.693530620
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297770120 0.185558280 0.551694490
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361049060 0.434870520 0.594772550
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200203500 0.407129020 0.513044660
0.268303470 0.069554680 0.356021960
0.151795960 0.068218240 0.637692770
0.014977020 0.143995640 0.335854020
0.897092060 0.229261800 0.658642220
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.382845030 0.688360580 0.566364490
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377894640 0.945201770 0.590984670
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188640240 0.860857940 0.519365010
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916858050 0.533808890 0.679900420
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786101680 0.200859000 0.556163420
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926116640 0.427004600 0.585745740
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707426130 0.434999730 0.514234090
0.759774050 0.096805540 0.359557990
0.667664770 0.098665930 0.650226890
0.509230030 0.185260820 0.337651730
0.393310700 0.152011120 0.661336450
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.843980540 0.717408440 0.584734450
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887475640 0.978030700 0.593610620
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694506470 0.905251070 0.518997540
0.777189760 0.621330640 0.359507640
0.668546210 0.580272270 0.645746800
0.521155360 0.680751250 0.333947090
0.418160830 0.587106590 0.679754170
0.571163190 0.346247660 0.688715690
0.538916170 0.260758840 0.579395920
0.826960260 0.775766060 0.697972610
0.121348570 0.366944730 0.674297290
0.177191040 0.642689790 0.632046820
0.609811680 0.551237500 0.759411360
0.363935930 0.693560040 0.799037300
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
0.615728930 0.223457440 0.557027410
0.081451960 0.011272690 0.619719280
0.766721620 0.854770850 0.694374900
0.150843190 0.271119570 0.676633730
0.130780610 0.609280440 0.666119820
0.705800780 0.539034070 0.769581730
0.450086650 0.645416850 0.800981520
0.343341960 0.695719550 0.758002400
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
0.30214785 0.08747807 0.60842307
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34617135 0.34424630 0.53613844
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33206577 0.58833094 0.61859002
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34762979 0.83764961 0.53941769
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81465159 0.12121286 0.61672307
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84016433 0.35264083 0.53586730
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81794446 0.65485043 0.64960468
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84313135 0.85534858 0.54435478
0.96535026 0.38565651 0.65128480
0.54326058 0.21591556 0.64747728
0.56575117 0.51451264 0.69353062
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29777012 0.18555828 0.55169449
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36104906 0.43487052 0.59477255
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20020350 0.40712902 0.51304466
0.26830347 0.06955468 0.35602196
0.15179596 0.06821824 0.63769277
0.01497702 0.14399564 0.33585402
0.89709206 0.22926180 0.65864222
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38284503 0.68836058 0.56636449
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37789464 0.94520177 0.59098467
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18864024 0.86085794 0.51936501
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91685805 0.53380889 0.67990042
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78610168 0.20085900 0.55616342
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92611664 0.42700460 0.58574574
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70742613 0.43499973 0.51423409
0.75977405 0.09680554 0.35955799
0.66766477 0.09866593 0.65022689
0.50923003 0.18526082 0.33765173
0.39331070 0.15201112 0.66133645
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84398054 0.71740844 0.58473445
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88747564 0.97803070 0.59361062
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69450647 0.90525107 0.51899754
0.77718976 0.62133064 0.35950764
0.66854621 0.58027227 0.64574680
0.52115536 0.68075125 0.33394709
0.41816083 0.58710659 0.67975417
0.57116319 0.34624766 0.68871569
0.53891617 0.26075884 0.57939592
0.82696026 0.77576606 0.69797261
0.12134857 0.36694473 0.67429729
0.17719104 0.64268979 0.63204682
0.60981168 0.55123750 0.75941136
0.36393593 0.69356004 0.79903730
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
0.61572893 0.22345744 0.55702741
0.08145196 0.01127269 0.61971928
0.76672162 0.85477085 0.69437490
0.15084319 0.27111957 0.67663373
0.13078061 0.60928044 0.66611982
0.70580078 0.53903407 0.76958173
0.45008665 0.64541685 0.80098152
0.34334196 0.69571955 0.75800240
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94422534 0.85241431 14.25394099
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37320441 3.35444611 12.56047981
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23575512 5.73288495 14.49212904
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38741592 8.16232585 12.63730503
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93822578 1.18113690 14.44839073
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18683008 3.43624509 12.55412763
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97031256 6.38107214 15.21873057
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21574168 8.33479028 12.75296959
9.40668185 3.75796044 15.25809188
5.29370493 2.10395031 15.16889052
5.51286044 5.01357581 16.24781344
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90156734 1.80813926 12.92492197
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51817758 4.23751751 13.93414097
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95084697 3.96719545 12.01944612
2.61443487 0.67776306 8.34076855
1.47914841 0.66474036 14.93966215
0.14594088 1.40313959 7.86828051
8.74155210 2.23400034 15.43045916
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73056448 6.70760577 13.26860604
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68232630 9.21034851 13.84539973
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83817086 8.38847524 12.16751726
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93415823 5.20160464 15.92848947
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66002632 1.95723437 13.02961863
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02437690 4.16086946 13.72266376
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89338659 4.23877657 12.04731171
7.40348147 0.94330416 8.42360953
6.50593917 0.96143240 15.23330751
4.96210037 1.80524071 7.91039668
3.83254532 1.48124500 15.49357872
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22401646 6.99065741 13.69897158
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64784663 9.53024411 13.90691965
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76749329 8.82105611 12.15890829
7.57318572 6.05444458 8.42242995
6.51452821 5.65435869 15.12834939
5.07830460 6.63345802 7.82360556
4.07469294 5.72095449 15.92506317
5.56559690 3.37394800 16.13501080
5.25137161 2.54091758 13.57390221
8.05816540 7.55931273 16.35187896
1.18245930 3.57562687 15.79722113
1.72660619 6.26257497 14.80739064
5.94220015 5.37143460 17.79124633
3.54630816 6.75827097 18.71959017
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
5.99985973 2.17744080 13.04985991
0.79369396 0.10984470 14.51858498
7.47118082 8.32916069 16.26759296
1.46986431 2.64187585 15.85195850
1.27436811 5.93702358 15.60564198
6.87754866 5.25252047 18.02951450
4.38578835 6.28914832 18.76513874
3.34563393 6.77931393 17.75823767
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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 1348
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) : 0.4231612E+04 (-0.2386382E+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 = 45866.10842134
-Hartree energ DENC = -75971.14129731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81500020
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00853501
eigenvalues EBANDS = -1936.22176211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.61174352 eV
energy without entropy = 4231.62027853 energy(sigma->0) = 4231.61458852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662348E+04 (-0.4559297E+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 = 45866.10842134
-Hartree energ DENC = -75971.14129731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81500020
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01864204
eigenvalues EBANDS = -6598.59707674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.73639406 eV
energy without entropy = -430.75503610 energy(sigma->0) = -430.74260808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127798E+03 (-0.5105709E+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 = 45866.10842134
-Hartree energ DENC = -75971.14129731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81500020
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01275582
eigenvalues EBANDS = -7111.37095928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.51616282 eV
energy without entropy = -943.52891864 energy(sigma->0) = -943.52041476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220963E+02 (-0.1216411E+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 = 45866.10842134
-Hartree energ DENC = -75971.14129731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81500020
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01262593
eigenvalues EBANDS = -7123.58045699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72579042 eV
energy without entropy = -955.73841635 energy(sigma->0) = -955.72999906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4011405E+00 (-0.4005897E+00)
number of electron 559.9999882 magnetization
augmentation part 51.8905337 magnetization
Broyden mixing:
rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -75971.14129731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81500020
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01259057
eigenvalues EBANDS = -7123.98156215
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.12693094 eV
energy without entropy = -956.13952151 energy(sigma->0) = -956.13112780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081006E+03 (-0.4711399E+02)
number of electron 559.9999907 magnetization
augmentation part 42.2456786 magnetization
Broyden mixing:
rms(total) = 0.37634E+01 rms(broyden)= 0.37611E+01
rms(prec ) = 0.37961E+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 = 45866.10842134
-Hartree energ DENC = -77276.34834580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.80594089
PAW double counting = 45914.96736969 -45518.33971454
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5770.94876955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.02633117 eV
energy without entropy = -848.03792698 energy(sigma->0) = -848.03019644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4661723E+00 (-0.1439294E+01)
number of electron 559.9999908 magnetization
augmentation part 41.5666790 magnetization
Broyden mixing:
rms(total) = 0.14624E+01 rms(broyden)= 0.14622E+01
rms(prec ) = 0.14904E+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 = 45866.10842134
-Hartree energ DENC = -77484.39403003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96296338
PAW double counting = 65573.53027760 -65176.57255709
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.92400093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56015890 eV
energy without entropy = -847.57175473 energy(sigma->0) = -847.56402418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3359193E+00 (-0.9587585E-01)
number of electron 559.9999908 magnetization
augmentation part 41.7803096 magnetization
Broyden mixing:
rms(total) = 0.59262E+00 rms(broyden)= 0.59260E+00
rms(prec ) = 0.60988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0863 1.0863 2.5001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77581.41678149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94406050
PAW double counting = 75632.01288422 -75235.10978429
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.49180676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22423964 eV
energy without entropy = -847.23583548 energy(sigma->0) = -847.22810492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4466510E-01 (-0.4104337E-01)
number of electron 559.9999908 magnetization
augmentation part 41.7054817 magnetization
Broyden mixing:
rms(total) = 0.85716E-01 rms(broyden)= 0.85672E-01
rms(prec ) = 0.96217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
2.5216 1.0376 1.0376 1.4122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77705.35907640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85436918
PAW double counting = 83467.90692983 -83071.57933357
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.83965176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17957454 eV
energy without entropy = -847.19117038 energy(sigma->0) = -847.18343982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6595047E-02 (-0.7081532E-02)
number of electron 559.9999908 magnetization
augmentation part 41.6622572 magnetization
Broyden mixing:
rms(total) = 0.58898E-01 rms(broyden)= 0.58869E-01
rms(prec ) = 0.67084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
2.5552 1.6668 1.0265 1.0265 0.6551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77728.62820197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41307152
PAW double counting = 83030.72552231 -82634.36188618
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.17186344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18616959 eV
energy without entropy = -847.19776543 energy(sigma->0) = -847.19003487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1288360E-03 (-0.6473953E-03)
number of electron 559.9999908 magnetization
augmentation part 41.6758629 magnetization
Broyden mixing:
rms(total) = 0.33301E-01 rms(broyden)= 0.33298E-01
rms(prec ) = 0.42114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
2.5031 2.2520 1.0319 1.0319 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77739.24742682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51507877
PAW double counting = 82819.69671746 -82423.25165695
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.73594139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18604075 eV
energy without entropy = -847.19763659 energy(sigma->0) = -847.18990603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1480374E-02 (-0.7025494E-03)
number of electron 559.9999908 magnetization
augmentation part 41.6763741 magnetization
Broyden mixing:
rms(total) = 0.11716E-01 rms(broyden)= 0.11704E-01
rms(prec ) = 0.20742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
2.9546 2.5199 1.1476 1.1476 0.9040 0.9286 0.9286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77756.14685781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65504416
PAW double counting = 82499.05596822 -82102.54470075
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5312.04416312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18752112 eV
energy without entropy = -847.19911697 energy(sigma->0) = -847.19138641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3375645E-02 (-0.4316222E-03)
number of electron 559.9999908 magnetization
augmentation part 41.6815992 magnetization
Broyden mixing:
rms(total) = 0.13444E-01 rms(broyden)= 0.13438E-01
rms(prec ) = 0.17555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
3.1285 2.5405 1.1466 1.1466 1.1457 1.1457 0.8878 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77768.61561597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72489150
PAW double counting = 82401.95894498 -82005.39939530
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.69691016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19089677 eV
energy without entropy = -847.20249261 energy(sigma->0) = -847.19476205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3929463E-02 (-0.2801128E-03)
number of electron 559.9999908 magnetization
augmentation part 41.6809346 magnetization
Broyden mixing:
rms(total) = 0.94088E-02 rms(broyden)= 0.94005E-02
rms(prec ) = 0.12276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5993
3.4947 2.4490 2.2046 1.1365 1.1365 0.9007 1.0333 1.0192 1.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77775.79769992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75089165
PAW double counting = 82450.05238496 -82053.49249372
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.54509739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19482623 eV
energy without entropy = -847.20642207 energy(sigma->0) = -847.19869151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4832522E-02 (-0.1213330E-03)
number of electron 559.9999908 magnetization
augmentation part 41.6788410 magnetization
Broyden mixing:
rms(total) = 0.35888E-02 rms(broyden)= 0.35826E-02
rms(prec ) = 0.53927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7121
4.8143 2.7708 2.4865 1.0818 1.0818 1.0826 1.0826 0.9208 0.9208 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77784.34283387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78546193
PAW double counting = 82548.80447281 -82152.25242854
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.03151927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19965875 eV
energy without entropy = -847.21125460 energy(sigma->0) = -847.20352404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2224049E-02 (-0.4100464E-04)
number of electron 559.9999908 magnetization
augmentation part 41.6775935 magnetization
Broyden mixing:
rms(total) = 0.36904E-02 rms(broyden)= 0.36890E-02
rms(prec ) = 0.43536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
5.3359 2.8268 2.4706 1.0226 1.0226 1.0252 1.0252 1.1974 1.1165 0.8573
0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77788.46704179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79024884
PAW double counting = 82565.04999351 -82168.50193938
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.91033216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20188280 eV
energy without entropy = -847.21347865 energy(sigma->0) = -847.20574808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1059995E-02 (-0.2003622E-04)
number of electron 559.9999908 magnetization
augmentation part 41.6777578 magnetization
Broyden mixing:
rms(total) = 0.24961E-02 rms(broyden)= 0.24944E-02
rms(prec ) = 0.29618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
5.6580 2.8274 2.4582 1.3233 1.3233 1.2926 1.0546 1.0546 0.8729 0.8729
0.9940 0.9940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77789.57111951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78519182
PAW double counting = 82549.41335733 -82152.86603136
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.80152925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20294280 eV
energy without entropy = -847.21453864 energy(sigma->0) = -847.20680808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.7134813E-03 (-0.2766661E-05)
number of electron 559.9999908 magnetization
augmentation part 41.6780026 magnetization
Broyden mixing:
rms(total) = 0.13565E-02 rms(broyden)= 0.13562E-02
rms(prec ) = 0.17226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8721
6.8952 3.2337 2.5386 2.4789 0.9683 0.9683 1.1781 1.1781 0.8697 1.0416
1.0416 0.9725 0.9725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77790.24597276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78206276
PAW double counting = 82538.95315898 -82142.40659975
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.12349369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20365628 eV
energy without entropy = -847.21525212 energy(sigma->0) = -847.20752156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5508856E-03 (-0.4087091E-05)
number of electron 559.9999908 magnetization
augmentation part 41.6783594 magnetization
Broyden mixing:
rms(total) = 0.72553E-03 rms(broyden)= 0.72479E-03
rms(prec ) = 0.86994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
7.0988 3.4128 2.6133 2.4792 0.9883 0.9883 1.2308 1.2308 1.0286 1.0286
0.8698 0.8698 1.0866 1.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77790.94926879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77933124
PAW double counting = 82531.75872092 -82135.21293482
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.41724389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20420717 eV
energy without entropy = -847.21580301 energy(sigma->0) = -847.20807245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.9242930E-04 (-0.3159674E-05)
number of electron 559.9999908 magnetization
augmentation part 41.6780844 magnetization
Broyden mixing:
rms(total) = 0.67552E-03 rms(broyden)= 0.67437E-03
rms(prec ) = 0.75166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8175
7.3444 3.5430 2.8043 2.4769 1.2551 1.2551 0.9833 0.9833 1.1239 1.1239
0.9183 0.9183 0.9547 0.7890 0.7890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77791.08426765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78218762
PAW double counting = 82533.36361257 -82136.81769282
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.28532750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20429959 eV
energy without entropy = -847.21589544 energy(sigma->0) = -847.20816488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3480571E-04 (-0.3193870E-06)
number of electron 559.9999908 magnetization
augmentation part 41.6782234 magnetization
Broyden mixing:
rms(total) = 0.58738E-03 rms(broyden)= 0.58735E-03
rms(prec ) = 0.63574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8266
7.4238 3.7676 2.8186 2.4512 1.6720 1.2470 1.2470 1.0546 1.0546 0.8626
0.8963 0.8963 0.9479 0.9479 0.9691 0.9691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77791.13335623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78197608
PAW double counting = 82532.71435125 -82136.16736235
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.23713133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20433440 eV
energy without entropy = -847.21593024 energy(sigma->0) = -847.20819968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2047631E-04 (-0.2083553E-06)
number of electron 559.9999908 magnetization
augmentation part 41.6782565 magnetization
Broyden mixing:
rms(total) = 0.26835E-03 rms(broyden)= 0.26824E-03
rms(prec ) = 0.30291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9029
7.8201 4.6787 2.9323 2.4998 2.2348 1.2345 1.2345 0.9856 0.9856 1.0137
1.0137 1.0308 1.0308 0.8626 0.8626 0.9645 0.9645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77791.17743929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78255673
PAW double counting = 82535.02264113 -82138.47507195
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.19422968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20435488 eV
energy without entropy = -847.21595072 energy(sigma->0) = -847.20822016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8098083E-05 (-0.1622925E-06)
number of electron 559.9999908 magnetization
augmentation part 41.6782565 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45866.10842134
-Hartree energ DENC = -77791.23662754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78317021
PAW double counting = 82535.53742460 -82138.98959802
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.13592040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20436297 eV
energy without entropy = -847.21595882 energy(sigma->0) = -847.20822826
--------------------------------------------------------------------------------------------------------
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 -90.3100 2 -90.2993 3 -90.2478 4 -89.9474 5 -90.0660
6 -90.2173 7 -90.4336 8 -90.1793 9 -90.2394 10 -90.2335
11 -89.9183 12 -90.4474 13 -90.2041 14 -90.3827 15 -90.4596
16 -90.2807 17 -91.1951 18 -89.9637 19 -90.4003 20 -90.1889
21 -90.4785 22 -90.2435 23 -90.1703 24 -90.6546 25 -89.9411
26 -90.5886 27 -90.1823 28 -91.2057 29 -90.7898 30 -90.6945
31 -90.5018 32 -75.4321 33 -76.3206 34 -76.1493 35 -76.0067
36 -76.4476 37 -76.1236 38 -76.1407 39 -75.9689 40 -76.0569
41 -76.2364 42 -76.0646 43 -75.7102 44 -76.1965 45 -76.3205
46 -76.1971 47 -76.7598 48 -75.4617 49 -75.9698 50 -76.0998
51 -76.2119 52 -76.4118 53 -76.2096 54 -76.1572 55 -76.2213
56 -76.0437 57 -76.3490 58 -76.0435 59 -76.3664 60 -76.1178
61 -76.0700 62 -76.5118 63 -75.4642 64 -76.5198 65 -76.1315
66 -76.9471 67 -76.5030 68 -76.4330 69 -76.1145 70 -76.6031
71 -76.0670 72 -76.3767 73 -76.0521 74 -76.5515 75 -76.2748
76 -76.7897 77 -76.2912 78 -76.4014 79 -75.4912 80 -76.1131
81 -76.0854 82 -76.5238 83 -76.4838 84 -76.2476 85 -76.1579
86 -76.9566 87 -76.0418 88 -76.5469 89 -76.0338 90 -76.5017
91 -76.1787 92 -76.2878 93 -76.1885 94 -76.3304 95 -76.5990
96 -76.6083 97 -76.2894 98 -76.4081 99 -76.0676 100 -76.4307
101 -74.7079 102 -38.9199 103 -40.6564 104 -38.9554 105 -40.6043
106 -38.9375 107 -40.7085 108 -38.9665 109 -40.6858 110 -40.5115
111 -40.3298 112 -40.5539 113 -40.3018 114 -40.1875 115 -40.6715
116 -38.7903 117 -38.6617
E-fermi : -1.2245 XC(G=0): -6.1505 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.2858 2.00000
251 -3.2665 2.00000
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254 -3.2117 2.00000
255 -3.1970 2.00000
256 -3.1674 2.00000
257 -3.1469 2.00000
258 -3.1322 2.00000
259 -3.1002 2.00000
260 -3.0782 2.00000
261 -3.0772 2.00000
262 -3.0533 2.00000
263 -3.0306 2.00000
264 -3.0078 2.00000
265 -2.9965 2.00000
266 -2.9829 2.00000
267 -2.9672 2.00000
268 -2.9474 2.00000
269 -2.8701 2.00000
270 -2.8416 2.00000
271 -2.8075 2.00000
272 -2.7529 2.00000
273 -2.7211 2.00000
274 -2.6909 2.00000
275 -2.6561 2.00000
276 -2.5557 2.00000
277 -2.4974 2.00000
278 -2.4597 2.00000
279 -2.4196 2.00000
280 -1.3929 1.99994
281 2.5468 -0.00000
282 3.1392 -0.00000
283 3.6263 -0.00000
284 4.0178 -0.00000
285 4.3717 0.00000
286 4.4689 0.00000
287 4.4993 0.00000
288 4.5679 0.00000
289 4.6113 0.00000
290 4.8059 0.00000
291 4.8382 0.00000
292 5.1026 0.00000
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294 5.1939 0.00000
295 5.2390 0.00000
296 5.2904 0.00000
297 5.3615 0.00000
298 5.3790 0.00000
299 5.4471 0.00000
300 5.4855 0.00000
301 5.5897 0.00000
302 5.6348 0.00000
303 5.7111 0.00000
304 5.7147 0.00000
305 5.8498 0.00000
306 5.9084 0.00000
307 5.9826 0.00000
308 6.0312 0.00000
309 6.0844 0.00000
310 6.1164 0.00000
311 6.1900 0.00000
312 6.2228 0.00000
313 6.2521 0.00000
314 6.2617 0.00000
315 6.3376 0.00000
316 6.3510 0.00000
317 6.3642 0.00000
318 6.4111 0.00000
319 6.4513 0.00000
320 6.5155 0.00000
321 6.5473 0.00000
322 6.5606 0.00000
323 6.5767 0.00000
324 6.5896 0.00000
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327 6.6629 0.00000
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332 6.8423 0.00000
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335 6.8838 0.00000
336 6.9246 0.00000
337 6.9886 0.00000
338 6.9977 0.00000
339 7.0400 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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 0.017 0.073 -0.082 -0.008 -0.032
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0.017 -0.011 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.041 -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 57527.83960 57467.30354-69129.22327 -100.84892 437.57515 -164.17103
Hartree 67463.23791 67169.48899-56841.37058 -6.55375 464.57732 -108.17473
E(xc) -2610.95995 -2609.46493 -2611.06154 0.54122 -0.15467 -0.34762
Local ************************118067.68711 108.98965 -921.23489 243.06085
n-local -800.31717 -795.49720 -780.80196 -10.85363 -4.19203 -0.09058
augment 335.34061 332.20468 329.64697 1.13240 1.58054 1.87166
Kinetic 10531.04357 10479.56776 10439.39213 15.08780 23.85813 26.52275
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3318339 -24.5703363 -42.1339486 7.4947622 2.0095452 -1.3287061
in kB -12.4831084 -17.6965792 -30.3466241 5.3980398 1.4473581 -0.9569895
external PRESSURE = -20.1754372 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
-----------------------------------------------------------------------------------------------
0.486E+01 0.111E+02 0.734E+02 -.439E+01 -.103E+02 -.732E+02 -.450E+00 -.748E+00 -.364E-01 -.249E-04 -.119E-03 -.237E-03
0.233E+01 0.782E+01 0.231E+03 -.249E+01 -.762E+01 -.231E+03 0.767E-01 -.258E+00 -.308E+00 -.152E-04 -.589E-04 0.172E-03
0.448E+02 0.564E+02 -.458E+03 -.448E+02 -.574E+02 0.458E+03 0.830E-02 0.103E+01 0.289E+00 0.607E-05 -.289E-03 0.441E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.775E-04 -.186E-04 0.149E-03
0.184E+02 0.353E-01 -.776E+02 -.155E+02 0.136E+01 0.782E+02 -.289E+01 -.867E+00 -.113E+01 -.949E-04 -.670E-04 -.442E-03
0.814E+01 0.281E+00 0.375E+03 -.797E+01 -.984E-01 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.670E-04 -.371E-04 0.366E-03
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0.262E+02 -.654E+02 -.452E+03 -.282E+02 0.644E+02 0.451E+03 0.204E+01 0.101E+01 0.794E+00 0.403E-04 0.379E-03 0.818E-03
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0.902E+02 -.464E+02 0.891E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.238E-03 -.330E-03 0.100E-03
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0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.215E-04 -.276E-03 -.108E-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 0.971E-05 -.217E-04 -.204E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.681E-05 -.581E-04 -.293E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.224E-04 -.127E-04 0.901E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.115E-04 0.735E-04 -.120E-03
-.351E+02 0.373E+02 -.269E+02 0.410E+02 -.401E+02 0.225E+02 -.587E+01 0.282E+01 0.434E+01 -.860E-05 -.518E-04 0.205E-04
0.458E+02 0.544E+02 -.970E+02 -.516E+02 -.590E+02 0.937E+02 0.582E+01 0.462E+01 0.331E+01 -.841E-05 -.108E-03 0.787E-04
0.467E+02 -.765E+02 -.146E+03 -.516E+02 0.831E+02 0.145E+03 0.493E+01 -.666E+01 0.454E+00 -.777E-04 -.244E-04 0.141E-03
-.259E+02 0.752E+02 -.164E+03 0.285E+02 -.830E+02 0.164E+03 -.258E+01 0.774E+01 -.575E+00 0.431E-04 -.507E-04 0.273E-03
0.328E+02 -.161E+01 -.202E+03 -.368E+02 -.104E+01 0.209E+03 0.403E+01 0.263E+01 -.675E+01 -.801E-06 0.579E-04 0.362E-03
-.880E+02 0.941E+01 -.164E+03 0.958E+02 -.103E+02 0.167E+03 -.792E+01 0.908E+00 -.227E+01 -.460E-04 0.754E-04 0.124E-03
-.566E+02 0.247E+02 -.123E+03 0.647E+02 -.292E+02 0.124E+03 -.753E+01 0.418E+01 -.646E+00 -.162E-03 0.861E-04 0.118E-03
0.354E+02 -.248E+02 -.554E+02 -.371E+02 0.250E+02 0.481E+02 0.183E+01 -.277E+00 0.779E+01 -.585E-04 0.663E-04 0.280E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.193E+02 0.102E+03 0.462E-12 -.178E-13 0.104E-11 0.139E+03 0.193E+02 -.102E+03 -.536E-03 0.918E-03 0.257E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.016177 0.084515 0.066165
3.65212 1.18156 7.18930 -0.084851 -0.053346 -0.084141
2.94423 0.85241 14.25394 0.008755 -0.004030 -0.003421
0.98910 3.84707 3.50002 -0.006859 -0.017724 -0.037107
0.92085 3.69558 10.83033 -0.041571 0.526436 -0.576066
3.43530 3.58730 5.34971 -0.010843 0.012225 -0.087834
3.37320 3.35445 12.56048 0.013967 -0.023410 -0.034504
1.26609 6.12413 8.94221 -0.111634 -0.234847 0.227926
3.70954 6.05660 7.17783 -0.030818 0.002606 0.032676
3.23576 5.73288 14.49213 -0.014395 -0.001464 -0.001923
1.11662 8.70475 3.42756 0.001052 -0.009302 -0.045029
0.87078 8.50959 10.85368 0.416413 -0.208623 -0.025284
3.51474 8.46827 5.34655 -0.020009 -0.031164 -0.097041
3.38742 8.16233 12.63731 0.018777 0.040338 -0.037495
6.09869 1.66134 9.05363 0.034005 -0.039875 -0.231396
8.48284 0.93746 7.21389 0.067748 -0.036388 -0.119074
7.93823 1.18114 14.44839 -0.001046 0.002792 0.004884
5.82459 3.56938 3.47336 0.043915 -0.007700 -0.018024
5.85726 4.11193 10.79327 -0.258866 0.855500 -0.186482
8.26296 3.36034 5.36980 0.008835 0.067511 -0.092485
8.18683 3.43625 12.55413 0.010037 0.019572 0.003070
6.17059 6.58832 9.01652 -0.061109 -0.082202 0.102780
8.54518 5.86533 7.14066 0.071433 0.014456 0.010246
7.97031 6.38107 15.21873 -0.040807 -0.016665 0.018568
5.89578 8.44666 3.45139 0.049434 -0.009027 -0.001375
5.76001 8.98597 10.84576 0.377887 -0.651129 0.559405
8.36136 8.25931 5.29831 0.010731 0.003975 -0.111709
8.21574 8.33479 12.75297 0.010960 -0.015355 0.029323
9.40668 3.75796 15.25809 -0.012708 0.022219 -0.006636
5.29370 2.10395 15.16889 0.037211 0.015944 0.007816
5.51286 5.01358 16.24781 0.101807 -0.036396 0.011252
0.70693 0.14143 2.41478 -0.016942 -0.015359 0.023342
0.80354 0.27316 10.26625 -0.110495 -0.014588 -0.024379
2.94701 2.33916 6.28181 0.005222 0.006855 0.037919
2.90157 1.80814 12.92492 -0.018015 0.015941 -0.015491
1.51405 2.61122 2.51433 0.000501 0.037774 0.012573
1.53129 2.68814 9.71572 -0.029663 -0.171197 -0.065024
4.08418 4.76374 6.26957 0.020794 -0.067693 -0.004331
3.51818 4.23752 13.93414 -0.005802 0.019379 -0.007840
4.54227 3.00340 4.30632 0.031836 -0.020599 0.013346
4.37915 3.64663 11.25426 -0.501660 -0.669156 1.171085
2.17960 4.23687 4.54798 -0.037235 0.019834 0.022354
1.95085 3.96720 12.01945 0.018274 0.006703 0.011814
2.61443 0.67776 8.34077 0.025464 -0.005527 -0.011917
1.47915 0.66474 14.93966 -0.016708 -0.001510 -0.002046
0.14594 1.40314 7.86828 -0.035198 0.025976 -0.019552
8.74155 2.23400 15.43046 0.000650 -0.006759 0.010615
0.50429 5.06347 2.56386 -0.008724 -0.017825 0.024753
0.70026 5.12930 10.09721 -0.297479 0.179208 -0.493204
3.01379 7.22496 6.27768 -0.013009 0.049834 -0.005922
3.73056 6.70761 13.26861 0.038054 0.002236 0.000236
1.62502 7.42434 2.49227 0.003223 0.007053 0.025231
1.41301 7.57706 9.64875 -0.041349 0.135866 0.032762
4.11910 9.66193 6.27926 0.020796 -0.023143 0.027325
3.68233 9.21035 13.84540 0.000443 -0.002473 -0.002210
4.65353 7.88023 4.34164 0.014652 0.004307 0.033755
4.29534 8.47306 11.32413 0.111777 -0.092612 0.062586
2.28489 9.10392 4.49575 -0.011401 0.025544 0.036505
1.83817 8.38848 12.16752 0.010862 -0.054278 -0.007319
2.70938 5.61923 8.39061 0.067868 0.019663 -0.068920
0.28934 6.25201 7.65414 -0.015631 0.065522 -0.079677
8.93416 5.20160 15.92849 0.031679 -0.011626 0.005871
5.44646 9.61874 2.44216 0.012248 -0.011202 0.015569
5.61774 0.77526 10.33697 0.068858 -0.057137 0.257498
7.97477 1.89250 6.00260 -0.025768 0.023122 0.043076
7.66003 1.95723 13.02962 0.006229 0.015230 -0.003943
6.34807 2.30089 2.53032 -0.009586 0.026556 0.008292
6.42912 3.15709 9.60395 0.085936 -0.053706 0.202029
8.57548 4.32833 6.63677 -0.010641 -0.086748 -0.030503
9.02438 4.16087 13.72266 0.020759 -0.010303 -0.012116
9.51132 3.20221 4.34874 0.051728 -0.032542 0.005599
9.23204 3.17467 11.40587 1.093093 -0.332055 -1.727601
6.98899 3.94268 4.55149 -0.043936 0.012865 0.016551
6.89339 4.23878 12.04731 0.005478 0.000751 0.000088
7.40348 0.94330 8.42361 -0.097827 0.025290 0.086706
6.50594 0.96143 15.23331 0.009759 -0.028005 -0.023276
4.96210 1.80524 7.91040 0.077865 0.018075 0.096231
3.83255 1.48124 15.49358 -0.023800 0.004868 -0.025416
5.40975 4.75821 2.47045 -0.008068 -0.002665 -0.006577
5.73783 5.63544 10.25661 -0.195158 0.062077 -0.330725
8.05979 6.77225 5.88408 -0.032381 0.040060 0.009614
8.22402 6.99066 13.69897 0.040893 0.017796 -0.017164
6.38818 7.16377 2.51243 0.008878 0.018242 0.015439
6.32809 8.08806 9.62085 -0.012340 0.128619 -0.045570
8.67768 9.19784 6.59030 0.012462 -0.021060 0.023686
8.64785 9.53024 13.90692 0.016143 -0.008078 -0.013276
9.60864 8.12604 4.27782 0.059908 -0.026736 0.024990
9.13650 8.06737 11.37972 -0.662075 0.464333 1.599759
7.09137 8.85605 4.48321 -0.050356 0.036826 0.004574
6.76749 8.82106 12.15891 0.002434 0.003078 -0.002694
7.57319 6.05444 8.42243 -0.024476 -0.005229 0.000309
6.51453 5.65436 15.12835 -0.005680 -0.021035 -0.078305
5.07830 6.63346 7.82361 0.012282 0.022516 -0.041593
4.07469 5.72095 15.92506 -0.091752 0.019153 -0.084157
5.56560 3.37395 16.13501 0.035030 0.030245 -0.042800
5.25137 2.54092 13.57390 -0.023474 -0.038573 -0.034366
8.05817 7.55931 16.35188 -0.002190 -0.012572 -0.013102
1.18246 3.57563 15.79722 0.007867 0.003789 -0.003767
1.72661 6.26257 14.80739 -0.037287 0.037789 0.046422
5.94220 5.37143 17.79125 -0.107215 0.099676 -0.087259
3.54631 6.75827 18.71959 -0.805957 0.433977 -0.247183
1.01464 1.08523 2.51103 0.002858 -0.016185 -0.013642
1.95568 2.89529 1.69761 0.007143 -0.015338 -0.005509
0.94436 5.95778 2.56480 0.010535 0.012211 -0.012114
2.05618 7.67303 1.65822 -0.000159 -0.016231 0.000853
5.78160 0.81113 2.52924 0.002110 -0.015173 -0.027847
6.72430 2.56641 1.67514 0.000096 -0.011975 0.003529
5.78424 5.68039 2.53562 0.012850 0.019793 -0.011038
6.77779 7.41649 1.65929 0.003817 -0.018536 0.004405
5.99986 2.17744 13.04986 0.018522 -0.015383 -0.037820
0.79369 0.10984 14.51858 -0.011623 -0.002392 -0.000520
7.47118 8.32916 16.26759 0.008868 -0.020894 -0.000606
1.46986 2.64188 15.85196 0.011084 -0.012242 0.004828
1.27437 5.93702 15.60564 0.076069 -0.015642 0.057409
6.87755 5.25252 18.02951 -0.073934 0.035746 0.032224
4.38579 6.28915 18.76514 0.579559 -0.291186 -0.037986
3.34563 6.77931 17.75824 0.147903 -0.050655 0.437471
-----------------------------------------------------------------------------------
total drift: 0.097340 0.030253 -0.008443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2043629747 eV
energy without entropy= -847.2159588177 energy(sigma->0) = -847.20822826
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.922 0.470 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.491 2.082
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 0.621 0.980 0.511 2.112
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 2.051
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 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.469 2.032
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
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 0.628 0.975 0.492 2.095
31 0.624 0.969 0.490 2.084
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 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
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 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.005 4.228
52 1.238 2.972 0.010 4.220
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 2.997 0.005 4.235
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 1.240 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 2.992 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 2.996 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 1.238 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 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 4.208
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 4.205
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 1.240 2.986 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 1.244 2.986 0.010 4.240
97 1.243 2.955 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.243 2.963 0.010 4.216
100 1.240 2.963 0.010 4.213
101 1.249 2.939 0.015 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
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 0.159 0.006 0.000 0.165
117 0.154 0.005 0.000 0.160
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 1077.292
User time (sec): 891.529
System time (sec): 185.763
Elapsed time (sec): 1079.542
Maximum memory used (kb): 943392.
Average memory used (kb): N/A
Minor page faults: 271524
Major page faults: 0
Voluntary context switches: 23587