./iterations/neb0_image01_iter16_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 00:39:11
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 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.330 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 47 1.65 76 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 1.63 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 1.68 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 0.217 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.565 0.515 0.695- 92 1.64 100 1.64 95 1.64 94 1.66
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 0.360 0.436 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 0.898 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 0.380 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- 12 1.63 14 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 0.916 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 17 1.64 21 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 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 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 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 0.842 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 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 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 0.646- 24 1.63 31 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.417 0.589 0.679- 31 1.66 10 1.66
95 0.570 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.262 0.580- 110 0.98 30 1.66
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 0.174 0.641 0.631- 114 0.97 10 1.63
100 0.612 0.548 0.760- 115 0.98 31 1.64
101 0.356 0.698 0.799- 117 0.94 116 1.04
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 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.709 0.539 0.772- 100 0.98
116 0.449 0.646 0.801- 101 1.04
117 0.340 0.697 0.759- 101 0.94
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
0.302523240 0.087693650 0.608608970
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345973490 0.344343270 0.536036560
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.329927800 0.589011880 0.617951580
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347041100 0.838459700 0.539174580
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814716450 0.120988350 0.616757710
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.839959460 0.352334990 0.535832410
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817108970 0.654810940 0.649952250
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842796520 0.854862800 0.544422720
0.964921070 0.385549310 0.651294510
0.543455470 0.216638160 0.647839460
0.565294490 0.515221290 0.694511880
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297581930 0.185721600 0.551857230
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360074430 0.435530460 0.594600660
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200097030 0.407303160 0.513002360
0.268303470 0.069554680 0.356021960
0.152288440 0.067706060 0.637936070
0.014977020 0.143995640 0.335854020
0.897651440 0.228683380 0.658637770
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379851260 0.687789710 0.565242150
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378029800 0.945199720 0.591034630
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188057630 0.861957200 0.519415320
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916347330 0.533516360 0.679888250
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785925050 0.200535220 0.556193690
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925984840 0.426474400 0.585710640
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707207270 0.434781800 0.514295180
0.759774050 0.096805540 0.359557990
0.667778940 0.099110960 0.650440020
0.509230030 0.185260820 0.337651730
0.393222020 0.152551420 0.661477480
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842480330 0.717061840 0.584797940
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887136570 0.977570310 0.593698960
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694295500 0.905191710 0.518991350
0.777189760 0.621330640 0.359507640
0.666914730 0.581585920 0.646295750
0.521155360 0.680751250 0.333947090
0.416601060 0.588664560 0.679075520
0.570221010 0.347054220 0.689164810
0.538832890 0.261527740 0.579680890
0.827117900 0.776355750 0.698075330
0.120992770 0.367296610 0.674468360
0.173554860 0.641227910 0.630594960
0.612314990 0.547646230 0.760420990
0.356472760 0.698263000 0.798650490
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
0.615258980 0.223268490 0.557293930
0.082100650 0.011058630 0.619763570
0.766090810 0.854628860 0.694133930
0.150696330 0.271454320 0.676722710
0.130290440 0.609366210 0.665541540
0.708908010 0.539073720 0.771520490
0.449233890 0.645530900 0.800971920
0.339910490 0.697379520 0.759199560
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
0.30252324 0.08769365 0.60860897
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34597349 0.34434327 0.53603656
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32992780 0.58901188 0.61795158
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34704110 0.83845970 0.53917458
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81471645 0.12098835 0.61675771
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.83995946 0.35233499 0.53583241
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81710897 0.65481094 0.64995225
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84279652 0.85486280 0.54442272
0.96492107 0.38554931 0.65129451
0.54345547 0.21663816 0.64783946
0.56529449 0.51522129 0.69451188
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29758193 0.18572160 0.55185723
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36007443 0.43553046 0.59460066
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20009703 0.40730316 0.51300236
0.26830347 0.06955468 0.35602196
0.15228844 0.06770606 0.63793607
0.01497702 0.14399564 0.33585402
0.89765144 0.22868338 0.65863777
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37985126 0.68778971 0.56524215
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37802980 0.94519972 0.59103463
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18805763 0.86195720 0.51941532
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91634733 0.53351636 0.67988825
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78592505 0.20053522 0.55619369
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92598484 0.42647440 0.58571064
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70720727 0.43478180 0.51429518
0.75977405 0.09680554 0.35955799
0.66777894 0.09911096 0.65044002
0.50923003 0.18526082 0.33765173
0.39322202 0.15255142 0.66147748
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84248033 0.71706184 0.58479794
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88713657 0.97757031 0.59369896
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69429550 0.90519171 0.51899135
0.77718976 0.62133064 0.35950764
0.66691473 0.58158592 0.64629575
0.52115536 0.68075125 0.33394709
0.41660106 0.58866456 0.67907552
0.57022101 0.34705422 0.68916481
0.53883289 0.26152774 0.57968089
0.82711790 0.77635575 0.69807533
0.12099277 0.36729661 0.67446836
0.17355486 0.64122791 0.63059496
0.61231499 0.54764623 0.76042099
0.35647276 0.69826300 0.79865049
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
0.61525898 0.22326849 0.55729393
0.08210065 0.01105863 0.61976357
0.76609081 0.85462886 0.69413393
0.15069633 0.27145432 0.67672271
0.13029044 0.60936621 0.66554154
0.70890801 0.53907372 0.77152049
0.44923389 0.64553090 0.80097192
0.33991049 0.69737952 0.75919956
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94788326 0.85451499 14.25829619
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37127640 3.35539101 12.55809300
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.21492206 5.73952024 14.47717187
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38167953 8.17021962 12.63160952
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93885780 1.17894920 14.44920227
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18483377 3.43326489 12.55331024
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96217128 6.38068734 15.22687333
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21247899 8.33005668 12.75456127
9.40249968 3.75691585 15.25831937
5.29560401 2.11099156 15.17737556
5.50841040 5.02048112 16.27080208
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89973355 1.80973070 12.92873459
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50868047 4.24394817 13.93011399
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.94980949 3.96889233 12.01845513
2.61443487 0.67776306 8.34076855
1.48394729 0.65974951 14.94536211
0.14594088 1.40313959 7.86828051
8.74700288 2.22836403 15.43035491
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70139223 6.70204303 13.24231221
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68364334 9.21032854 13.84657018
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83249373 8.39918678 12.16869590
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.92918161 5.19875414 15.92820436
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65830518 1.95407935 13.03032779
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02309260 4.15570303 13.72184145
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89125395 4.23665299 12.04874290
7.40348147 0.94330416 8.42360953
6.50705168 0.96576891 15.23830065
4.96210037 1.80524071 7.91039668
3.83168119 1.48650985 15.49688273
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20939793 6.98728003 13.70045900
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64454262 9.52575792 13.90898925
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76543753 8.82047768 12.15876327
7.57318572 6.05444458 8.42242995
6.49863054 5.66715931 15.14121002
5.07830460 6.63345802 7.82360556
4.05949404 5.73613585 15.90916398
5.55641599 3.38180738 16.14553264
5.25056011 2.54840999 13.58057839
8.05970150 7.56505886 16.35428545
1.17899227 3.57905570 15.80122891
1.69117409 6.24832995 14.77337693
5.96659320 5.33644011 17.81489962
3.47358464 6.80409812 18.71052811
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
5.99528038 2.17559961 13.05610386
0.80001501 0.10775883 14.51962259
7.46503400 8.32777709 16.26194759
1.46843326 2.64513776 15.85404310
1.26959174 5.93785935 15.59209423
6.90782650 5.25290683 18.07493515
4.37747878 6.29025966 18.76491383
3.31219659 6.79548920 17.78628435
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1345
Maximum index for augmentation-charges 1353 (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) : 0.4229245E+04 (-0.2386142E+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 = 45816.53807747
-Hartree energ DENC = -75924.75337024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62929744
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01561323
eigenvalues EBANDS = -1935.21356009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.24474775 eV
energy without entropy = 4229.26036098 energy(sigma->0) = 4229.24995216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660117E+04 (-0.4556778E+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 = 45816.53807747
-Hartree energ DENC = -75924.75337024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62929744
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01231958
eigenvalues EBANDS = -6595.35835800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.87211735 eV
energy without entropy = -430.88443693 energy(sigma->0) = -430.87622388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5124422E+03 (-0.5102419E+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 = 45816.53807747
-Hartree energ DENC = -75924.75337024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62929744
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01169215
eigenvalues EBANDS = -7107.79996191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.31434869 eV
energy without entropy = -943.32604084 energy(sigma->0) = -943.31824607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220837E+02 (-0.1216289E+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 = 45816.53807747
-Hartree energ DENC = -75924.75337024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62929744
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01167244
eigenvalues EBANDS = -7120.00831026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.52271675 eV
energy without entropy = -955.53438919 energy(sigma->0) = -955.52660756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4019647E+00 (-0.4014269E+00)
number of electron 559.9999763 magnetization
augmentation part 51.8808018 magnetization
Broyden mixing:
rms(total) = 0.81212E+01 rms(broyden)= 0.81156E+01
rms(prec ) = 0.84330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -75924.75337024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62929744
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166912
eigenvalues EBANDS = -7120.41027164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.92468145 eV
energy without entropy = -955.93635057 energy(sigma->0) = -955.92857115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080537E+03 (-0.4713295E+02)
number of electron 559.9999807 magnetization
augmentation part 42.2326417 magnetization
Broyden mixing:
rms(total) = 0.37605E+01 rms(broyden)= 0.37582E+01
rms(prec ) = 0.37933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77230.88363002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.59840012
PAW double counting = 45893.85932504 -45497.21290595
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5766.49898086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.87094740 eV
energy without entropy = -847.88254321 energy(sigma->0) = -847.87481267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4598090E+00 (-0.1438495E+01)
number of electron 559.9999808 magnetization
augmentation part 41.5543651 magnetization
Broyden mixing:
rms(total) = 0.14626E+01 rms(broyden)= 0.14624E+01
rms(prec ) = 0.14906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77439.03640413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.70587301
PAW double counting = 65506.59944678 -65109.60932989
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5569.33756845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.41113839 eV
energy without entropy = -847.42273422 energy(sigma->0) = -847.41500366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3368540E+00 (-0.9681831E-01)
number of electron 559.9999807 magnetization
augmentation part 41.7703573 magnetization
Broyden mixing:
rms(total) = 0.59219E+00 rms(broyden)= 0.59218E+00
rms(prec ) = 0.60950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0863 1.0863 2.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77536.60977695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.67707709
PAW double counting = 75554.87353822 -75157.92642765
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5475.35553939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07428438 eV
energy without entropy = -847.08588021 energy(sigma->0) = -847.07814966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4572010E-01 (-0.4130775E-01)
number of electron 559.9999807 magnetization
augmentation part 41.6939228 magnetization
Broyden mixing:
rms(total) = 0.85675E-01 rms(broyden)= 0.85630E-01
rms(prec ) = 0.96265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
2.5225 1.0363 1.0363 1.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77661.40775682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59225380
PAW double counting = 83373.15258390 -82976.78296611
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5355.84952334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02856428 eV
energy without entropy = -847.04016012 energy(sigma->0) = -847.03242956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6509314E-02 (-0.7012106E-02)
number of electron 559.9999807 magnetization
augmentation part 41.6520427 magnetization
Broyden mixing:
rms(total) = 0.59162E-01 rms(broyden)= 0.59133E-01
rms(prec ) = 0.67423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
2.5557 1.6647 1.0260 1.0260 0.6584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77684.73364210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14265210
PAW double counting = 82947.54514027 -82551.13927945
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5333.11678871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03507359 eV
energy without entropy = -847.04666943 energy(sigma->0) = -847.03893887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2226899E-03 (-0.6491980E-03)
number of electron 559.9999807 magnetization
augmentation part 41.6651669 magnetization
Broyden mixing:
rms(total) = 0.33124E-01 rms(broyden)= 0.33121E-01
rms(prec ) = 0.42056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.5056 2.2647 1.0299 1.0299 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77695.73722790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24896356
PAW double counting = 82730.82305586 -82334.33613337
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5322.30035335
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03485090 eV
energy without entropy = -847.04644674 energy(sigma->0) = -847.03871618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1237746E-02 (-0.6887831E-03)
number of electron 559.9999807 magnetization
augmentation part 41.6658367 magnetization
Broyden mixing:
rms(total) = 0.11582E-01 rms(broyden)= 0.11570E-01
rms(prec ) = 0.20745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
2.9621 2.5187 1.1498 1.1498 0.9084 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77712.98348236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38937167
PAW double counting = 82409.75987632 -82013.20642238
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5305.26227621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03608865 eV
energy without entropy = -847.04768449 energy(sigma->0) = -847.03995393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3242823E-02 (-0.4410676E-03)
number of electron 559.9999807 magnetization
augmentation part 41.6708866 magnetization
Broyden mixing:
rms(total) = 0.13393E-01 rms(broyden)= 0.13387E-01
rms(prec ) = 0.17535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
3.1267 2.5405 1.1520 1.1520 1.1474 1.1474 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77725.77676618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46055524
PAW double counting = 82315.16734384 -81918.56692693
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.59038174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03933147 eV
energy without entropy = -847.05092731 energy(sigma->0) = -847.04319675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3883306E-02 (-0.2795651E-03)
number of electron 559.9999807 magnetization
augmentation part 41.6699838 magnetization
Broyden mixing:
rms(total) = 0.93013E-02 rms(broyden)= 0.92929E-02
rms(prec ) = 0.12203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6082
3.5003 2.4202 2.2781 1.1522 1.1522 0.8971 1.0310 1.0213 1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77733.10619393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48703750
PAW double counting = 82364.44368105 -81967.84376011
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5285.29082359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04321478 eV
energy without entropy = -847.05481062 energy(sigma->0) = -847.04708006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4921069E-02 (-0.1283573E-03)
number of electron 559.9999807 magnetization
augmentation part 41.6679830 magnetization
Broyden mixing:
rms(total) = 0.38235E-02 rms(broyden)= 0.38173E-02
rms(prec ) = 0.54936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
4.8566 2.7751 2.4854 1.0844 1.0844 1.0857 1.0857 0.9238 0.9238 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77742.01269384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52217672
PAW double counting = 82464.88334509 -82068.29093955
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.41686857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04813585 eV
energy without entropy = -847.05973169 energy(sigma->0) = -847.05200113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2103436E-02 (-0.3966340E-04)
number of electron 559.9999807 magnetization
augmentation part 41.6667843 magnetization
Broyden mixing:
rms(total) = 0.37230E-02 rms(broyden)= 0.37218E-02
rms(prec ) = 0.43794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7108
5.3300 2.8262 2.4703 1.0181 1.0181 1.0242 1.0242 1.1516 1.1516 0.9536
0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77745.97943583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52632802
PAW double counting = 82477.03842475 -82080.44957218
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.45282835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05023928 eV
energy without entropy = -847.06183512 energy(sigma->0) = -847.05410456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1004698E-02 (-0.2046419E-04)
number of electron 559.9999807 magnetization
augmentation part 41.6670304 magnetization
Broyden mixing:
rms(total) = 0.25512E-02 rms(broyden)= 0.25495E-02
rms(prec ) = 0.30230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
5.6563 2.8294 2.4601 1.3494 1.3494 1.2392 1.0580 1.0580 0.8731 0.8731
0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77747.00165182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52113369
PAW double counting = 82462.27587302 -82065.68760538
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.42583779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05124398 eV
energy without entropy = -847.06283982 energy(sigma->0) = -847.05510926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7292788E-03 (-0.2770435E-05)
number of electron 559.9999807 magnetization
augmentation part 41.6672445 magnetization
Broyden mixing:
rms(total) = 0.13482E-02 rms(broyden)= 0.13479E-02
rms(prec ) = 0.17213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8740
6.9284 3.2502 2.5277 2.4842 0.9612 0.9612 1.1784 1.1784 1.0475 1.0475
0.8636 0.9669 0.9669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77747.69732515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51836512
PAW double counting = 82452.05154465 -82055.46431055
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.72709163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05197326 eV
energy without entropy = -847.06356910 energy(sigma->0) = -847.05583854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5609800E-03 (-0.4079569E-05)
number of electron 559.9999807 magnetization
augmentation part 41.6675718 magnetization
Broyden mixing:
rms(total) = 0.73463E-03 rms(broyden)= 0.73393E-03
rms(prec ) = 0.87725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8603
7.1046 3.3957 2.6090 2.4771 1.2649 1.2649 0.9838 0.9838 1.0286 1.0286
0.8699 0.8699 1.0820 1.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77748.41213040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51558106
PAW double counting = 82444.62040107 -82048.03401069
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.00921958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05253424 eV
energy without entropy = -847.06413008 energy(sigma->0) = -847.05639952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9352191E-04 (-0.3259911E-05)
number of electron 559.9999807 magnetization
augmentation part 41.6673235 magnetization
Broyden mixing:
rms(total) = 0.68112E-03 rms(broyden)= 0.67992E-03
rms(prec ) = 0.75641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8152
7.3476 3.5078 2.7950 2.4768 1.2618 1.2618 0.9815 0.9815 1.1173 1.1173
0.9040 0.9040 0.9494 0.8109 0.8109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77748.53469635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51834771
PAW double counting = 82446.35111802 -82049.76434159
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.88989985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05262776 eV
energy without entropy = -847.06422360 energy(sigma->0) = -847.05649304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3196363E-04 (-0.3316157E-06)
number of electron 559.9999807 magnetization
augmentation part 41.6674679 magnetization
Broyden mixing:
rms(total) = 0.58834E-03 rms(broyden)= 0.58830E-03
rms(prec ) = 0.63743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8127
7.3867 3.6807 2.8052 2.4482 1.4621 1.3017 1.3017 1.0537 1.0537 0.8598
0.9002 0.9002 0.9885 0.9885 0.9360 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77748.57698433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51797858
PAW double counting = 82445.55747561 -82048.96971717
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.84825673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05265973 eV
energy without entropy = -847.06425557 energy(sigma->0) = -847.05652501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2032064E-04 (-0.2035121E-06)
number of electron 559.9999807 magnetization
augmentation part 41.6674976 magnetization
Broyden mixing:
rms(total) = 0.27503E-03 rms(broyden)= 0.27491E-03
rms(prec ) = 0.31200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
7.8589 4.6646 2.9241 2.4968 2.1790 1.2611 1.2611 0.9880 0.9880 0.9653
0.9653 1.0094 1.0094 1.0204 1.0204 0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77748.61304164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51854127
PAW double counting = 82447.57951662 -82050.99123979
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.81330081
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05268005 eV
energy without entropy = -847.06427589 energy(sigma->0) = -847.05654533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1016093E-04 (-0.1586623E-06)
number of electron 559.9999807 magnetization
augmentation part 41.6674731 magnetization
Broyden mixing:
rms(total) = 0.12472E-03 rms(broyden)= 0.12455E-03
rms(prec ) = 0.14663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9073
7.9022 4.8599 2.8650 2.4834 2.4834 1.3724 1.3724 0.9837 0.9837 1.0451
1.0451 1.0432 1.0432 1.1427 1.0560 0.8654 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77748.67792928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51925321
PAW double counting = 82448.14033367 -82051.55174804
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.74944406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05269021 eV
energy without entropy = -847.06428605 energy(sigma->0) = -847.05655549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3126741E-05 (-0.6679310E-07)
number of electron 559.9999807 magnetization
augmentation part 41.6674731 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45816.53807747
-Hartree energ DENC = -77748.70738375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51955170
PAW double counting = 82448.68231438 -82052.09389036
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.72012961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05269333 eV
energy without entropy = -847.06428917 energy(sigma->0) = -847.05655861
--------------------------------------------------------------------------------------------------------
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 -90.2906 2 -90.2890 3 -90.2265 4 -89.9468 5 -90.0398
6 -90.2120 7 -90.3994 8 -90.1643 9 -90.2295 10 -90.1918
11 -89.9177 12 -90.4158 13 -90.1989 14 -90.3471 15 -90.4455
16 -90.2696 17 -91.1765 18 -89.9636 19 -90.3831 20 -90.1834
21 -90.4581 22 -90.2296 23 -90.1603 24 -90.6584 25 -89.9411
26 -90.5698 27 -90.1769 28 -91.1841 29 -90.7713 30 -90.6976
31 -90.6002 32 -75.4335 33 -76.2913 34 -76.1414 35 -75.9841
36 -76.4494 37 -76.1047 38 -76.1331 39 -75.8902 40 -76.0542
41 -76.2189 42 -76.0616 43 -75.6842 44 -76.1828 45 -76.2905
46 -76.1823 47 -76.7430 48 -75.4634 49 -75.9477 50 -76.0922
51 -76.1716 52 -76.4138 53 -76.1972 54 -76.1495 55 -76.2075
56 -76.0410 57 -76.3388 58 -76.0405 59 -76.3530 60 -76.1048
61 -76.0580 62 -76.5164 63 -75.4663 64 -76.5035 65 -76.1236
66 -76.9258 67 -76.5054 68 -76.4181 69 -76.1062 70 -76.5802
71 -76.0638 72 -76.3537 73 -76.0493 74 -76.5354 75 -76.2615
76 -76.7826 77 -76.2793 78 -76.3843 79 -75.4939 80 -76.0977
81 -76.0781 82 -76.4964 83 -76.4867 84 -76.2318 85 -76.1493
86 -76.9283 87 -76.0388 88 -76.5137 89 -76.0310 90 -76.4779
91 -76.1662 92 -76.2813 93 -76.1770 94 -76.2679 95 -76.6022
96 -76.5846 97 -76.3007 98 -76.3723 99 -76.0542 100 -76.5263
101 -74.7842 102 -38.9214 103 -40.6596 104 -38.9572 105 -40.6078
106 -38.9397 107 -40.7124 108 -38.9693 109 -40.6904 110 -40.4799
111 -40.3114 112 -40.5670 113 -40.2620 114 -40.1948 115 -40.6863
116 -38.0841 117 -39.2978
E-fermi : -1.2612 XC(G=0): -6.1531 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8529 2.00000
4 -21.7123 2.00000
5 -21.6263 2.00000
6 -21.5973 2.00000
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214 -4.1001 2.00000
215 -4.0727 2.00000
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250 -3.2903 2.00000
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258 -3.1259 2.00000
259 -3.0910 2.00000
260 -3.0687 2.00000
261 -3.0625 2.00000
262 -3.0452 2.00000
263 -3.0194 2.00000
264 -2.9993 2.00000
265 -2.9776 2.00000
266 -2.9711 2.00000
267 -2.9577 2.00000
268 -2.9352 2.00000
269 -2.8571 2.00000
270 -2.8314 2.00000
271 -2.7955 2.00000
272 -2.7315 2.00000
273 -2.6992 2.00000
274 -2.6781 2.00000
275 -2.6446 2.00000
276 -2.5564 2.00000
277 -2.4962 2.00000
278 -2.4405 2.00000
279 -2.4191 2.00000
280 -1.4295 1.99994
281 2.5481 -0.00000
282 3.1379 -0.00000
283 3.6119 -0.00000
284 3.9705 -0.00000
285 4.3768 0.00000
286 4.4620 0.00000
287 4.4919 0.00000
288 4.5684 0.00000
289 4.6019 0.00000
290 4.7989 0.00000
291 4.8432 0.00000
292 5.0502 0.00000
293 5.1667 0.00000
294 5.1996 0.00000
295 5.2444 0.00000
296 5.3000 0.00000
297 5.3693 0.00000
298 5.3756 0.00000
299 5.4392 0.00000
300 5.4798 0.00000
301 5.5863 0.00000
302 5.6431 0.00000
303 5.7092 0.00000
304 5.7226 0.00000
305 5.8565 0.00000
306 5.9066 0.00000
307 5.9872 0.00000
308 6.0156 0.00000
309 6.0723 0.00000
310 6.0979 0.00000
311 6.1965 0.00000
312 6.2284 0.00000
313 6.2489 0.00000
314 6.2660 0.00000
315 6.3448 0.00000
316 6.3531 0.00000
317 6.3776 0.00000
318 6.4190 0.00000
319 6.4508 0.00000
320 6.5187 0.00000
321 6.5337 0.00000
322 6.5590 0.00000
323 6.5724 0.00000
324 6.5957 0.00000
325 6.6443 0.00000
326 6.6550 0.00000
327 6.6669 0.00000
328 6.7645 0.00000
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330 6.8088 0.00000
331 6.8287 0.00000
332 6.8415 0.00000
333 6.8691 0.00000
334 6.8839 0.00000
335 6.8902 0.00000
336 6.9183 0.00000
337 7.0023 0.00000
338 7.0121 0.00000
339 7.0847 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9314 2.00000
3 -21.7899 2.00000
4 -21.6816 2.00000
5 -21.6692 2.00000
6 -21.5752 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
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26.804 37.408 -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
13.356 -7.078 0.200 0.016 0.074 -0.082 -0.008 -0.033
-7.078 3.881 -0.118 -0.010 -0.041 0.047 0.005 0.019
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0.016 -0.010 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
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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 57476.26595 57437.12691-69097.04336 -85.33907 423.40350 -153.08905
Hartree 67430.57834 67148.40384-56830.19558 -0.21280 450.94902 -102.00249
E(xc) -2610.68197 -2609.19207 -2610.75006 0.54403 -0.14938 -0.33845
Local ************************118029.32722 89.13169 -892.28452 226.42230
n-local -799.79217 -795.24902 -781.10671 -11.03132 -4.27768 0.09822
augment 335.41719 332.23555 329.42838 1.10161 1.53497 1.80996
Kinetic 10530.37977 10479.23933 10436.33217 15.32007 23.03509 25.57432
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.2427071 -25.6154263 -40.4107428 9.5142137 2.2110041 -1.5252032
in kB -15.2998821 -18.4492966 -29.1054996 6.8525328 1.5924572 -1.0985149
external PRESSURE = -20.9515594 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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0.943E+02 -.980E+02 -.681E+03 -.116E+03 0.115E+03 0.720E+03 0.241E+02 -.180E+02 -.372E+02 -.523E-03 0.409E-03 0.551E-03
-.120E+02 -.497E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.142E-04 -.147E-04 -.400E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.163E-04 -.418E-04 -.526E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.278E-04 0.230E-04 -.265E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.154E-04 0.233E-04 -.948E-04
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.175E-05 -.177E-04 -.171E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.774E-05 -.504E-04 -.626E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.156E-04 0.126E-04 0.715E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.152E-04 0.338E-04 -.416E-04
-.348E+02 0.379E+02 -.273E+02 0.406E+02 -.408E+02 0.229E+02 -.582E+01 0.288E+01 0.433E+01 -.256E-05 -.345E-04 0.366E-04
0.460E+02 0.542E+02 -.965E+02 -.519E+02 -.588E+02 0.932E+02 0.583E+01 0.462E+01 0.336E+01 0.257E-04 -.341E-04 0.105E-03
0.476E+02 -.759E+02 -.145E+03 -.526E+02 0.825E+02 0.145E+03 0.500E+01 -.661E+01 0.527E+00 0.202E-04 -.773E-04 0.121E-03
-.261E+02 0.752E+02 -.163E+03 0.287E+02 -.829E+02 0.164E+03 -.259E+01 0.772E+01 -.557E+00 0.241E-04 -.188E-04 0.191E-03
0.305E+02 -.272E+01 -.204E+03 -.343E+02 0.151E+00 0.211E+03 0.380E+01 0.254E+01 -.698E+01 -.709E-05 0.383E-04 0.243E-03
-.866E+02 0.635E+01 -.164E+03 0.938E+02 -.690E+01 0.166E+03 -.769E+01 0.600E+00 -.239E+01 -.151E-04 0.551E-04 0.662E-04
-.494E+02 0.213E+02 -.122E+03 0.529E+02 -.232E+02 0.122E+03 -.565E+01 0.318E+01 -.544E+00 -.101E-03 0.591E-04 0.701E-04
0.328E+02 -.214E+02 -.488E+02 -.350E+02 0.214E+02 0.375E+02 0.179E+01 -.116E-01 0.922E+01 -.528E-04 0.589E-04 0.170E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.227E+02 0.997E+02 -.632E-12 -.213E-12 -.462E-12 0.139E+03 0.227E+02 -.997E+02 -.585E-03 0.232E-03 0.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.007995 0.077874 0.082482
3.65212 1.18156 7.18930 -0.085761 -0.053199 -0.075312
2.94788 0.85451 14.25830 -0.028260 -0.028065 -0.032746
0.98910 3.84707 3.50002 -0.006968 -0.018265 -0.028431
0.92085 3.69558 10.83033 -0.070971 0.527071 -0.593390
3.43530 3.58730 5.34971 -0.010862 0.011840 -0.079005
3.37128 3.35539 12.55809 0.011758 0.016142 0.079618
1.26609 6.12413 8.94221 -0.114667 -0.244547 0.239551
3.70954 6.05660 7.17783 -0.031078 0.002431 0.041200
3.21492 5.73952 14.47717 0.064246 -0.080574 0.022704
1.11662 8.70475 3.42756 0.000745 -0.008919 -0.036575
0.87078 8.50959 10.85368 0.332408 -0.167085 -0.063216
3.51474 8.46827 5.34655 -0.020031 -0.030970 -0.088402
3.38168 8.17022 12.63161 0.016120 -0.027616 0.049644
6.09869 1.66134 9.05363 0.035026 -0.040132 -0.225143
8.48284 0.93746 7.21389 0.071408 -0.034789 -0.109043
7.93886 1.17895 14.44920 -0.003642 -0.010345 -0.008268
5.82459 3.56938 3.47336 0.044013 -0.008389 -0.008478
5.85726 4.11193 10.79327 -0.274268 0.851593 -0.184372
8.26296 3.36034 5.36980 0.009343 0.066112 -0.083258
8.18483 3.43326 12.55331 0.024622 -0.001473 -0.000889
6.17059 6.58832 9.01652 -0.060271 -0.080678 0.109230
8.54518 5.86533 7.14066 0.072869 0.015453 0.018793
7.96217 6.38069 15.22687 -0.011518 0.004772 -0.100109
5.89578 8.44666 3.45139 0.049431 -0.008349 0.008064
5.76001 8.98597 10.84576 0.371912 -0.648062 0.549359
8.36136 8.25931 5.29831 0.011247 0.003559 -0.102367
8.21248 8.33006 12.75456 0.017953 0.029747 -0.019578
9.40250 3.75692 15.25832 0.078906 -0.025277 -0.017558
5.29560 2.11099 15.17738 -0.048234 0.000810 -0.061510
5.50841 5.02048 16.27080 -0.220798 0.097478 -0.354432
0.70693 0.14143 2.41478 -0.017052 -0.014501 0.020169
0.80354 0.27316 10.26625 -0.113671 0.001643 -0.055629
2.94701 2.33916 6.28181 0.005474 0.009220 0.033225
2.89973 1.80973 12.92873 0.003155 0.016380 -0.030781
1.51405 2.61122 2.51433 0.000959 0.036938 0.009391
1.53129 2.68814 9.71572 -0.027076 -0.173675 -0.070198
4.08418 4.76374 6.26957 0.020752 -0.069769 -0.008785
3.50868 4.24395 13.93011 0.034352 -0.097584 -0.053223
4.54227 3.00340 4.30632 0.034162 -0.020353 0.008558
4.37915 3.64663 11.25426 -0.501501 -0.680174 1.154196
2.17960 4.23687 4.54798 -0.039291 0.020140 0.017739
1.94981 3.96889 12.01846 0.006623 -0.010930 -0.011123
2.61443 0.67776 8.34077 0.030612 -0.005516 -0.018057
1.48395 0.65975 14.94536 -0.004208 0.020368 0.004254
0.14594 1.40314 7.86828 -0.039104 0.026851 -0.027693
8.74700 2.22836 15.43035 -0.016993 0.017426 0.012131
0.50429 5.06347 2.56386 -0.008905 -0.016642 0.021089
0.70026 5.12930 10.09721 -0.301033 0.187034 -0.507250
3.01379 7.22496 6.27768 -0.012911 0.051981 -0.010430
3.70139 6.70204 13.24231 0.092795 0.076365 0.054512
1.62502 7.42434 2.49227 0.003786 0.005699 0.021926
1.41301 7.57706 9.64875 -0.032195 0.137057 0.043768
4.11910 9.66193 6.27926 0.020921 -0.025481 0.022744
3.68364 9.21033 13.84657 0.005159 -0.018470 -0.026142
4.65353 7.88023 4.34164 0.016947 0.004264 0.028913
4.29534 8.47306 11.32413 0.127363 -0.047776 -0.006302
2.28489 9.10392 4.49575 -0.013323 0.025588 0.031930
1.83249 8.39919 12.16870 0.040151 -0.028103 0.005013
2.70938 5.61923 8.39061 0.070640 0.020729 -0.074226
0.28934 6.25201 7.65414 -0.017124 0.066889 -0.084179
8.92918 5.19875 15.92820 -0.060994 0.041721 0.027718
5.44646 9.61874 2.44216 0.012134 -0.010412 0.011824
5.61774 0.77526 10.33697 0.067902 -0.053446 0.253183
7.97477 1.89250 6.00260 -0.026504 0.025567 0.038103
7.65831 1.95408 13.03033 0.007681 0.022910 -0.010918
6.34807 2.30089 2.53032 -0.009278 0.025724 0.004889
6.42912 3.15709 9.60395 0.087014 -0.053620 0.199275
8.57548 4.32833 6.63677 -0.011070 -0.088506 -0.034963
9.02309 4.15570 13.72184 0.009201 0.011499 0.017079
9.51132 3.20221 4.34874 0.054010 -0.031805 0.000958
9.23204 3.17467 11.40587 1.069894 -0.337759 -1.726119
6.98899 3.94268 4.55149 -0.046448 0.013298 0.011559
6.89125 4.23665 12.04874 0.017318 0.005163 -0.005810
7.40348 0.94330 8.42361 -0.097425 0.025177 0.082865
6.50705 0.96577 15.23830 -0.025013 0.007921 -0.010107
4.96210 1.80524 7.91040 0.076269 0.017973 0.092425
3.83168 1.48651 15.49688 0.060216 0.011402 0.005065
5.40975 4.75821 2.47045 -0.008246 -0.001174 -0.010887
5.73783 5.63544 10.25661 -0.190030 0.059473 -0.331116
8.05979 6.77225 5.88408 -0.032777 0.041947 0.005109
8.20940 6.98728 13.70046 0.055737 -0.026496 0.060700
6.38818 7.16377 2.51243 0.009197 0.016698 0.011556
6.32809 8.08806 9.62085 -0.015859 0.126112 -0.049418
8.67768 9.19784 6.59030 0.011864 -0.023707 0.018486
8.64454 9.52576 13.90899 0.013177 -0.001430 -0.011341
9.60864 8.12604 4.27782 0.062213 -0.026330 0.020376
9.13650 8.06737 11.37972 -0.714558 0.439356 1.644332
7.09137 8.85605 4.48321 -0.052843 0.036905 -0.000388
6.76544 8.82048 12.15876 0.026311 -0.003782 0.008077
7.57319 6.05444 8.42243 -0.023184 -0.005800 -0.003902
6.49863 5.66716 15.14121 0.067026 -0.018188 0.021741
5.07830 6.63346 7.82361 0.010409 0.022044 -0.045433
4.05949 5.73614 15.90916 0.324645 -0.156202 0.268571
5.55642 3.38181 16.14553 0.023784 -0.006371 -0.054578
5.25056 2.54841 13.58058 0.026114 -0.061068 -0.005288
8.05970 7.56506 16.35429 -0.003635 -0.060729 -0.017413
1.17899 3.57906 15.80123 -0.013303 -0.030608 -0.007768
1.69117 6.24833 14.77338 0.147565 0.056928 0.052238
5.96659 5.33644 17.81490 -0.042278 0.246899 0.069494
3.47358 6.80410 18.71053 2.469501 -1.184740 2.192459
1.01464 1.08523 2.51103 0.002885 -0.016472 -0.012953
1.95568 2.89529 1.69761 0.007186 -0.015408 -0.004311
0.94436 5.95778 2.56480 0.010500 0.012018 -0.011222
2.05618 7.67303 1.65822 -0.000251 -0.015833 0.002105
5.78160 0.81113 2.52924 0.002155 -0.015381 -0.027061
6.72430 2.56641 1.67514 0.000322 -0.012049 0.004868
5.78424 5.68039 2.53562 0.012900 0.019566 -0.009948
6.77779 7.41649 1.65929 0.004171 -0.018136 0.006105
5.99528 2.17560 13.05610 -0.006706 0.007576 -0.022647
0.80002 0.10776 14.51962 -0.031345 -0.017151 -0.009411
7.46503 8.32778 16.26195 0.003749 0.014447 0.011473
1.46843 2.64514 15.85404 0.003102 0.018428 0.003790
1.26959 5.93786 15.59209 -0.005559 -0.028883 0.131684
6.90783 5.25291 18.07494 -0.458312 0.054457 -0.208081
4.37748 6.29026 18.76491 -2.079821 1.228161 -0.083456
3.31220 6.79549 17.78628 -0.402852 0.008370 -1.997677
-----------------------------------------------------------------------------------
total drift: 0.089390 0.028418 0.004902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0526933338 eV
energy without entropy= -847.0642891736 energy(sigma->0) = -847.05655861
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.923 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 0.967 0.489 2.079
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 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 0.942 0.466 2.027
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.959 0.477 2.060
30 0.627 0.973 0.490 2.089
31 0.620 0.956 0.479 2.056
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 4.228
35 1.237 2.977 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 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 2.989 0.006 4.229
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 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 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 2.997 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 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.969 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 2.973 0.005 4.207
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 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.983 0.006 4.229
93 1.231 3.007 0.005 4.242
94 1.237 2.962 0.006 4.205
95 1.232 2.989 0.005 4.227
96 1.244 2.984 0.010 4.239
97 1.244 2.954 0.011 4.209
98 1.245 2.958 0.011 4.214
99 1.244 2.960 0.011 4.215
100 1.236 2.963 0.010 4.209
101 1.252 2.919 0.015 4.187
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.148 0.006 0.000 0.154
116 0.138 0.004 0.000 0.142
117 0.168 0.007 0.001 0.176
--------------------------------------------------
tot 108.12 239.27 16.10 363.49
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1090.334
User time (sec): 903.075
System time (sec): 187.259
Elapsed time (sec): 1091.504
Maximum memory used (kb): 944764.
Average memory used (kb): N/A
Minor page faults: 248951
Major page faults: 0
Voluntary context switches: 23265