iterations/neb0_image01_iter13_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 23:32:58
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 1.63 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 0.329 0.589 0.618- 39 1.62 99 1.64 51 1.64 94 1.67
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.839 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.655 0.650- 92 1.63 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 1.63 70 1.63 62 1.66 47 1.67
30 0.544 0.217 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.563 0.516 0.694- 92 1.64 94 1.64 95 1.65 100 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.436 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 1.63 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 0.533 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.426 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 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 0.977 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 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 0.647- 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 1.64 10 1.67
95 0.571 0.347 0.689- 30 1.62 31 1.65
96 0.539 0.261 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 0.675- 113 0.98 29 1.63
99 0.172 0.641 0.630- 114 0.98 10 1.64
100 0.613 0.548 0.760- 115 0.98 31 1.65
101 0.361 0.696 0.799- 116 0.96 117 1.00
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 0.272 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.98
115 0.708 0.540 0.772- 100 0.98
116 0.446 0.648 0.802- 101 0.96
117 0.335 0.699 0.758- 101 1.00
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
0.302634670 0.087759650 0.608660670
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345917730 0.344171420 0.535962090
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.329185550 0.589036970 0.617765090
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.346973900 0.838769100 0.539124580
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814642140 0.120948660 0.616794940
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840014410 0.352286190 0.535862040
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.816987380 0.654799450 0.649953520
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842820400 0.854781530 0.544446360
0.964860790 0.385517650 0.651311060
0.543551090 0.216783660 0.647846570
0.563433820 0.515614160 0.694143440
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297401280 0.185839330 0.551877820
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360109380 0.435609030 0.594563050
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200164630 0.407338160 0.512967880
0.268303470 0.069554680 0.356021960
0.152425740 0.067596290 0.637951330
0.014977020 0.143995640 0.335854020
0.897734160 0.228590450 0.658651850
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379771270 0.687630240 0.565053730
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378085420 0.945154950 0.591019620
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188121740 0.861921770 0.519392780
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.915954520 0.533396960 0.679805240
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785961990 0.200554120 0.556197520
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926041420 0.426392020 0.585710100
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707214050 0.434718560 0.514300630
0.759774050 0.096805540 0.359557990
0.667747550 0.099383430 0.650439380
0.509230030 0.185260820 0.337651730
0.393315420 0.152786760 0.661455260
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842460830 0.716957410 0.584814820
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887142000 0.977461680 0.593702620
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694355080 0.905148930 0.518985220
0.777189760 0.621330640 0.359507640
0.667093200 0.581887400 0.646572780
0.521155360 0.680751250 0.333947090
0.416607430 0.589069290 0.679004110
0.570637250 0.346944050 0.689286720
0.538842690 0.261395150 0.579679680
0.826948700 0.776190280 0.698035460
0.120964800 0.367308510 0.674512560
0.172471350 0.641346900 0.630339740
0.612676810 0.547613140 0.760309590
0.360600450 0.696254960 0.799200590
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
0.615157770 0.223139930 0.557287060
0.082138690 0.010932140 0.619774800
0.765994820 0.854520000 0.694074810
0.150705270 0.271542540 0.676760830
0.130568970 0.609151980 0.665699370
0.708415640 0.539601780 0.772142510
0.446019790 0.647972540 0.802252620
0.335201090 0.699361370 0.758031560
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
0.30263467 0.08775965 0.60866067
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34591773 0.34417142 0.53596209
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32918555 0.58903697 0.61776509
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34697390 0.83876910 0.53912458
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81464214 0.12094866 0.61679494
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84001441 0.35228619 0.53586204
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81698738 0.65479945 0.64995352
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84282040 0.85478153 0.54444636
0.96486079 0.38551765 0.65131106
0.54355109 0.21678366 0.64784657
0.56343382 0.51561416 0.69414344
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29740128 0.18583933 0.55187782
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36010938 0.43560903 0.59456305
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20016463 0.40733816 0.51296788
0.26830347 0.06955468 0.35602196
0.15242574 0.06759629 0.63795133
0.01497702 0.14399564 0.33585402
0.89773416 0.22859045 0.65865185
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37977127 0.68763024 0.56505373
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37808542 0.94515495 0.59101962
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18812174 0.86192177 0.51939278
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91595452 0.53339696 0.67980524
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78596199 0.20055412 0.55619752
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92604142 0.42639202 0.58571010
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70721405 0.43471856 0.51430063
0.75977405 0.09680554 0.35955799
0.66774755 0.09938343 0.65043938
0.50923003 0.18526082 0.33765173
0.39331542 0.15278676 0.66145526
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84246083 0.71695741 0.58481482
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88714200 0.97746168 0.59370262
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69435508 0.90514893 0.51898522
0.77718976 0.62133064 0.35950764
0.66709320 0.58188740 0.64657278
0.52115536 0.68075125 0.33394709
0.41660743 0.58906929 0.67900411
0.57063725 0.34694405 0.68928672
0.53884269 0.26139515 0.57967968
0.82694870 0.77619028 0.69803546
0.12096480 0.36730851 0.67451256
0.17247135 0.64134690 0.63033974
0.61267681 0.54761314 0.76030959
0.36060045 0.69625496 0.79920059
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
0.61515777 0.22313993 0.55728706
0.08213869 0.01093214 0.61977480
0.76599482 0.85452000 0.69407481
0.15070527 0.27154254 0.67676083
0.13056897 0.60915198 0.66569937
0.70841564 0.53960178 0.77214251
0.44601979 0.64797254 0.80225262
0.33520109 0.69936137 0.75803156
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94896907 0.85515811 14.25950741
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37073305 3.35371645 12.55634834
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.20768934 5.73976473 14.47280284
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38102471 8.17323452 12.63043814
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93813370 1.17856245 14.45007448
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18536922 3.43278937 12.55400440
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96098647 6.38057538 15.22690308
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21271168 8.32926476 12.75511510
9.40191229 3.75660735 15.25870709
5.29653576 2.11240935 15.17754213
5.49027944 5.02430937 16.26217039
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89797324 1.81087790 12.92921697
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50902103 4.24471378 13.92923288
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95046821 3.96923338 12.01764734
2.61443487 0.67776306 8.34076855
1.48528519 0.65867988 14.94571961
0.14594088 1.40313959 7.86828051
8.74780893 2.22745849 15.43068477
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70061278 6.70048910 13.23789797
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68418532 9.20989228 13.84621853
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83311843 8.39884154 12.16816784
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.92535395 5.19759067 15.92625963
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65866514 1.95426352 13.03041752
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02364393 4.15490029 13.72182880
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89132001 4.23603676 12.04887058
7.40348147 0.94330416 8.42360953
6.50674581 0.96842394 15.23828565
4.96210037 1.80524071 7.91039668
3.83259131 1.48880308 15.49636217
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20920791 6.98626243 13.70085446
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64459553 9.52469940 13.90907500
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76601809 8.82006082 12.15861966
7.57318572 6.05444458 8.42242995
6.50036961 5.67009703 15.14770019
5.07830460 6.63345802 7.82360556
4.05955611 5.74007966 15.90749101
5.56047197 3.38073385 16.14838870
5.25065560 2.54711799 13.58055005
8.05805276 7.56344647 16.35335139
1.17871972 3.57917166 15.80226441
1.68061603 6.24948942 14.76739772
5.97011889 5.33611767 17.81228978
3.51380618 6.78453113 18.72341568
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
5.99429416 2.17434688 13.05594291
0.80038568 0.10652627 14.51988569
7.46409864 8.32671633 16.26056254
1.46852038 2.64599740 15.85493616
1.27230583 5.93577182 15.59579182
6.90302869 5.25805242 18.08950764
4.34615956 6.31405178 18.79491766
3.26630669 6.81480098 17.75892082
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1346
Maximum index for augmentation-charges 1352 (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) : 0.4229247E+04 (-0.2386185E+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 = 45820.69429893
-Hartree energ DENC = -75928.17114672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64798105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01660978
eigenvalues EBANDS = -1935.96773835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.24670153 eV
energy without entropy = 4229.26331131 energy(sigma->0) = 4229.25223812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660194E+04 (-0.4556854E+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 = 45820.69429893
-Hartree energ DENC = -75928.17114672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64798105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01311203
eigenvalues EBANDS = -6596.19129901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.94713732 eV
energy without entropy = -430.96024935 energy(sigma->0) = -430.95150800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125203E+03 (-0.5103198E+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 = 45820.69429893
-Hartree energ DENC = -75928.17114672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64798105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209278
eigenvalues EBANDS = -7108.71054235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.46739991 eV
energy without entropy = -943.47949269 energy(sigma->0) = -943.47143083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220723E+02 (-0.1216179E+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 = 45820.69429893
-Hartree energ DENC = -75928.17114672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64798105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01202332
eigenvalues EBANDS = -7120.91770224
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.67462925 eV
energy without entropy = -955.68665258 energy(sigma->0) = -955.67863703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4018036E+00 (-0.4012630E+00)
number of electron 559.9999739 magnetization
augmentation part 51.8917127 magnetization
Broyden mixing:
rms(total) = 0.81229E+01 rms(broyden)= 0.81173E+01
rms(prec ) = 0.84348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -75928.17114672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64798105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200736
eigenvalues EBANDS = -7121.31948992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.07643290 eV
energy without entropy = -956.08844026 energy(sigma->0) = -956.08043536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081328E+03 (-0.4715622E+02)
number of electron 559.9999786 magnetization
augmentation part 42.2426327 magnetization
Broyden mixing:
rms(total) = 0.37611E+01 rms(broyden)= 0.37588E+01
rms(prec ) = 0.37938E+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 = 45820.69429893
-Hartree energ DENC = -77234.41267517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.64490587
PAW double counting = 45897.60392257 -45500.97610210
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5767.22675216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.94363526 eV
energy without entropy = -847.95523108 energy(sigma->0) = -847.94750053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4644011E+00 (-0.1437084E+01)
number of electron 559.9999788 magnetization
augmentation part 41.5639692 magnetization
Broyden mixing:
rms(total) = 0.14627E+01 rms(broyden)= 0.14625E+01
rms(prec ) = 0.14907E+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 = 45820.69429893
-Hartree energ DENC = -77442.60912838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.76637196
PAW double counting = 65517.34096460 -65120.37939752
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5570.02111059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.47923417 eV
energy without entropy = -847.49083001 energy(sigma->0) = -847.48309945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3344971E+00 (-0.9641318E-01)
number of electron 559.9999786 magnetization
augmentation part 41.7797555 magnetization
Broyden mixing:
rms(total) = 0.59231E+00 rms(broyden)= 0.59229E+00
rms(prec ) = 0.60958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
1.0861 1.0861 2.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77540.22735878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.74211477
PAW double counting = 75566.25888014 -75169.34505562
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5475.99638336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14473709 eV
energy without entropy = -847.15633292 energy(sigma->0) = -847.14860237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4355029E-01 (-0.4132132E-01)
number of electron 559.9999786 magnetization
augmentation part 41.7033206 magnetization
Broyden mixing:
rms(total) = 0.85861E-01 rms(broyden)= 0.85817E-01
rms(prec ) = 0.96330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.5226 1.0366 1.0366 1.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77664.97456256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.65650704
PAW double counting = 83385.50061810 -82989.16839886
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5356.53841628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10118680 eV
energy without entropy = -847.11278264 energy(sigma->0) = -847.10505208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6472284E-02 (-0.6893272E-02)
number of electron 559.9999787 magnetization
augmentation part 41.6614133 magnetization
Broyden mixing:
rms(total) = 0.58750E-01 rms(broyden)= 0.58721E-01
rms(prec ) = 0.66943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
2.5572 1.6698 1.0253 1.0253 0.6675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77688.45091579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21181770
PAW double counting = 82957.44560280 -82561.07747929
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5333.65975026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10765909 eV
energy without entropy = -847.11925492 energy(sigma->0) = -847.11152437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1761624E-03 (-0.6442330E-03)
number of electron 559.9999787 magnetization
augmentation part 41.6748031 magnetization
Broyden mixing:
rms(total) = 0.32805E-01 rms(broyden)= 0.32802E-01
rms(prec ) = 0.41659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
2.5041 2.2655 1.0313 1.0313 1.0205 1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77699.47823541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31796060
PAW double counting = 82741.10853084 -82344.65904743
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5322.81975728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10748292 eV
energy without entropy = -847.11907876 energy(sigma->0) = -847.11134820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1331631E-02 (-0.6890392E-03)
number of electron 559.9999787 magnetization
augmentation part 41.6753011 magnetization
Broyden mixing:
rms(total) = 0.11548E-01 rms(broyden)= 0.11536E-01
rms(prec ) = 0.20610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
2.9585 2.5184 1.1488 1.1488 0.9063 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77716.64116304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45797705
PAW double counting = 82420.14217066 -82023.62715170
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5305.86371328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10881456 eV
energy without entropy = -847.12041039 energy(sigma->0) = -847.11267983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3143208E-02 (-0.4227587E-03)
number of electron 559.9999786 magnetization
augmentation part 41.6804684 magnetization
Broyden mixing:
rms(total) = 0.13285E-01 rms(broyden)= 0.13279E-01
rms(prec ) = 0.17424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
3.1236 2.5402 1.1517 1.1517 1.1465 1.1465 0.8869 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77729.32602428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52897927
PAW double counting = 82326.04371569 -81929.48186784
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5293.29982636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11195776 eV
energy without entropy = -847.12355360 energy(sigma->0) = -847.11582304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3762842E-02 (-0.2663162E-03)
number of electron 559.9999787 magnetization
augmentation part 41.6794936 magnetization
Broyden mixing:
rms(total) = 0.92439E-02 rms(broyden)= 0.92357E-02
rms(prec ) = 0.12150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6079
3.5161 2.4235 2.2760 1.1392 1.1392 0.8990 1.0363 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77736.67102565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55624596
PAW double counting = 82374.35123593 -81977.78978501
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5285.98545760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11572061 eV
energy without entropy = -847.12731644 energy(sigma->0) = -847.11958589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4854792E-02 (-0.1221436E-03)
number of electron 559.9999787 magnetization
augmentation part 41.6775993 magnetization
Broyden mixing:
rms(total) = 0.36959E-02 rms(broyden)= 0.36897E-02
rms(prec ) = 0.53927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
4.8328 2.7775 2.4820 1.0810 1.0810 1.0873 1.0873 0.9256 0.9256 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77745.63445655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59140032
PAW double counting = 82474.35348737 -82077.79880881
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.05526348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12057540 eV
energy without entropy = -847.13217124 energy(sigma->0) = -847.12444068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2088261E-02 (-0.4073901E-04)
number of electron 559.9999787 magnetization
augmentation part 41.6763559 magnetization
Broyden mixing:
rms(total) = 0.36684E-02 rms(broyden)= 0.36671E-02
rms(prec ) = 0.43242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
5.3049 2.8203 2.4692 1.0097 1.0097 1.1446 1.1446 1.0223 1.0223 0.9598
0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77749.62619194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59616554
PAW double counting = 82486.45769534 -82089.90687604
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.06652232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12266366 eV
energy without entropy = -847.13425950 energy(sigma->0) = -847.12652894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.9913873E-03 (-0.1784640E-04)
number of electron 559.9999787 magnetization
augmentation part 41.6765541 magnetization
Broyden mixing:
rms(total) = 0.24141E-02 rms(broyden)= 0.24126E-02
rms(prec ) = 0.28952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7315
5.6737 2.8255 2.4591 1.3381 1.3381 1.2964 1.0508 1.0508 0.8833 0.8833
0.9892 0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77750.66557570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59152377
PAW double counting = 82471.93250234 -82075.38244930
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.02272192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12365505 eV
energy without entropy = -847.13525088 energy(sigma->0) = -847.12752033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.7423951E-03 (-0.2611667E-05)
number of electron 559.9999787 magnetization
augmentation part 41.6767617 magnetization
Broyden mixing:
rms(total) = 0.13142E-02 rms(broyden)= 0.13140E-02
rms(prec ) = 0.16812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8717
6.9237 3.2370 2.5386 2.4577 0.9622 0.9622 1.1758 1.1758 0.8652 1.0339
1.0339 0.9829 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77751.38738469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58847138
PAW double counting = 82461.44172982 -82064.89269573
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.29758398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12439744 eV
energy without entropy = -847.13599328 energy(sigma->0) = -847.12826272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.5342897E-03 (-0.3812826E-05)
number of electron 559.9999787 magnetization
augmentation part 41.6771287 magnetization
Broyden mixing:
rms(total) = 0.73839E-03 rms(broyden)= 0.73776E-03
rms(prec ) = 0.88232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8680
7.1303 3.4132 2.6231 2.4724 1.2719 1.2719 0.9870 0.9870 1.0345 1.0345
0.8731 0.8731 1.0902 1.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77752.06295047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58545530
PAW double counting = 82454.41966129 -82057.87139541
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.61876820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12493173 eV
energy without entropy = -847.13652757 energy(sigma->0) = -847.12879701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.1016477E-03 (-0.3403986E-05)
number of electron 559.9999787 magnetization
augmentation part 41.6768668 magnetization
Broyden mixing:
rms(total) = 0.69362E-03 rms(broyden)= 0.69239E-03
rms(prec ) = 0.76409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8265
7.4034 3.5573 2.8018 2.4764 1.2583 1.2583 0.9838 0.9838 1.1277 1.1277
0.9159 0.9159 0.9333 0.8267 0.8267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77752.19810451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58849372
PAW double counting = 82455.74480171 -82059.19626981
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.48702025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12503338 eV
energy without entropy = -847.13662922 energy(sigma->0) = -847.12889866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2907584E-04 (-0.3757219E-06)
number of electron 559.9999787 magnetization
augmentation part 41.6770215 magnetization
Broyden mixing:
rms(total) = 0.61174E-03 rms(broyden)= 0.61169E-03
rms(prec ) = 0.65703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8118
7.3996 3.7082 2.8162 2.4586 1.4286 1.3212 1.3212 1.0455 1.0455 0.8565
0.9111 0.9111 0.9742 0.9742 0.9083 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77752.23865293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58803118
PAW double counting = 82454.96454379 -82058.41503565
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.44701461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12506245 eV
energy without entropy = -847.13665829 energy(sigma->0) = -847.12892773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1692566E-04 (-0.1728054E-06)
number of electron 559.9999787 magnetization
augmentation part 41.6770360 magnetization
Broyden mixing:
rms(total) = 0.32796E-03 rms(broyden)= 0.32788E-03
rms(prec ) = 0.36186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9044
7.8634 4.6407 2.9338 2.4896 2.1957 1.2737 1.2737 1.0067 1.0067 1.0245
1.0245 0.8713 0.8713 0.9936 0.9936 0.9563 0.9563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77752.26473963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58864442
PAW double counting = 82456.77659284 -82060.22663823
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.42200454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12507938 eV
energy without entropy = -847.13667522 energy(sigma->0) = -847.12894466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1018348E-04 (-0.1781110E-06)
number of electron 559.9999787 magnetization
augmentation part 41.6770248 magnetization
Broyden mixing:
rms(total) = 0.11925E-03 rms(broyden)= 0.11903E-03
rms(prec ) = 0.14059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
7.9339 4.8259 2.8739 2.4383 2.4383 0.9974 0.9974 1.0081 1.0081 1.3210
1.3210 1.2496 1.0804 1.0804 1.0287 0.8585 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77752.32473144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58922780
PAW double counting = 82457.62163168 -82061.07128864
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.36299472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12508956 eV
energy without entropy = -847.13668540 energy(sigma->0) = -847.12895484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2588022E-05 (-0.7153031E-07)
number of electron 559.9999787 magnetization
augmentation part 41.6770248 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.69429893
-Hartree energ DENC = -77752.35148675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58947724
PAW double counting = 82458.00781556 -82061.45761436
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.33634959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12509215 eV
energy without entropy = -847.13668799 energy(sigma->0) = -847.12895743
--------------------------------------------------------------------------------------------------------
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 -90.2961 2 -90.2926 3 -90.2464 4 -89.9478 5 -90.0460
6 -90.2141 7 -90.4154 8 -90.1686 9 -90.2326 10 -90.2534
11 -89.9188 12 -90.4238 13 -90.2011 14 -90.3574 15 -90.4496
16 -90.2728 17 -91.1757 18 -89.9643 19 -90.3869 20 -90.1853
21 -90.4517 22 -90.2332 23 -90.1631 24 -90.6088 25 -89.9418
26 -90.5761 27 -90.1788 28 -91.1795 29 -90.7623 30 -90.6822
31 -90.5603 32 -75.4341 33 -76.2979 34 -76.1443 35 -76.0041
36 -76.4498 37 -76.1110 38 -76.1357 39 -75.9178 40 -76.0556
41 -76.2299 42 -76.0632 43 -75.6984 44 -76.1878 45 -76.3035
46 -76.1864 47 -76.7338 48 -75.4638 49 -75.9522 50 -76.0949
51 -76.1807 52 -76.4145 53 -76.2027 54 -76.1524 55 -76.2319
56 -76.0425 57 -76.3515 58 -76.0422 59 -76.3710 60 -76.1087
61 -76.0615 62 -76.4820 63 -75.4664 64 -76.5094 65 -76.1260
66 -76.9200 67 -76.5053 68 -76.4211 69 -76.1087 70 -76.5714
71 -76.0653 72 -76.3536 73 -76.0506 74 -76.5301 75 -76.2650
76 -76.7838 77 -76.2833 78 -76.3955 79 -75.4938 80 -76.1013
81 -76.0804 82 -76.4817 83 -76.4868 84 -76.2359 85 -76.1520
86 -76.9263 87 -76.0404 88 -76.5152 89 -76.0324 90 -76.4766
91 -76.1692 92 -76.2180 93 -76.1804 94 -76.3545 95 -76.5602
96 -76.5891 97 -76.2669 98 -76.3823 99 -76.1071 100 -76.3231
101 -74.7868 102 -38.9220 103 -40.6597 104 -38.9577 105 -40.6083
106 -38.9398 107 -40.7118 108 -38.9693 109 -40.6901 110 -40.4920
111 -40.3133 112 -40.5401 113 -40.2794 114 -40.1993 115 -40.5642
116 -38.9387 117 -38.6117
E-fermi : -1.2948 XC(G=0): -6.1532 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8541 2.00000
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5 -21.6223 2.00000
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258 -3.1132 2.00000
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260 -3.0713 2.00000
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262 -3.0417 2.00000
263 -3.0224 2.00000
264 -3.0015 2.00000
265 -2.9789 2.00000
266 -2.9667 2.00000
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269 -2.8613 2.00000
270 -2.8346 2.00000
271 -2.8000 2.00000
272 -2.7402 2.00000
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274 -2.6840 2.00000
275 -2.6493 2.00000
276 -2.5570 2.00000
277 -2.4973 2.00000
278 -2.4536 2.00000
279 -2.4200 2.00000
280 -1.4632 1.99995
281 2.5569 -0.00000
282 3.1383 -0.00000
283 3.6243 -0.00000
284 3.9846 -0.00000
285 4.3853 0.00000
286 4.4629 0.00000
287 4.4924 0.00000
288 4.5774 0.00000
289 4.6127 0.00000
290 4.7875 0.00000
291 4.8463 0.00000
292 5.0450 0.00000
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294 5.1995 0.00000
295 5.2422 0.00000
296 5.2952 0.00000
297 5.3588 0.00000
298 5.3782 0.00000
299 5.4228 0.00000
300 5.4843 0.00000
301 5.5794 0.00000
302 5.6436 0.00000
303 5.7113 0.00000
304 5.7275 0.00000
305 5.8576 0.00000
306 5.9086 0.00000
307 5.9767 0.00000
308 6.0260 0.00000
309 6.0703 0.00000
310 6.1145 0.00000
311 6.1924 0.00000
312 6.2268 0.00000
313 6.2539 0.00000
314 6.2770 0.00000
315 6.3415 0.00000
316 6.3501 0.00000
317 6.3787 0.00000
318 6.4142 0.00000
319 6.4454 0.00000
320 6.5100 0.00000
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322 6.5568 0.00000
323 6.5770 0.00000
324 6.5869 0.00000
325 6.6420 0.00000
326 6.6542 0.00000
327 6.6666 0.00000
328 6.7611 0.00000
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330 6.8064 0.00000
331 6.8297 0.00000
332 6.8410 0.00000
333 6.8628 0.00000
334 6.8805 0.00000
335 6.8990 0.00000
336 6.9248 0.00000
337 6.9945 0.00000
338 7.0122 0.00000
339 7.0689 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9368 2.00000
3 -21.7932 2.00000
4 -21.6848 2.00000
5 -21.6406 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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26.805 37.410 -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 -0.011 -0.041 0.047 0.005 0.019
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0.016 -0.011 0.057 6.441 0.023 -0.014 -2.147 -0.010
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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 57490.24876 57439.10870-69108.85172 -90.48384 417.00445 -146.22611
Hartree 67431.17173 67148.10051-56826.84140 0.35514 449.40447 -103.08014
E(xc) -2610.77759 -2609.26739 -2610.80435 0.55244 -0.17442 -0.27904
Local ************************118033.63319 91.68925 -885.71653 222.94900
n-local -800.12352 -795.66771 -781.28106 -10.84591 -4.25563 0.04645
augment 335.39777 332.28673 329.64720 1.14674 1.60781 1.65902
Kinetic 10530.07895 10479.56273 10437.13291 15.52820 24.42780 22.56871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3619581 -24.8503826 -43.7680301 7.9420254 2.2979604 -2.3621078
in kB -13.2250467 -17.8982802 -31.5235576 5.7201774 1.6550868 -1.7012884
external PRESSURE = -20.8822949 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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0.991E+02 -.997E+02 -.670E+03 -.125E+03 0.119E+03 0.704E+03 0.247E+02 -.183E+02 -.344E+02 -.515E-03 0.381E-03 0.582E-03
-.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.762E-05 -.740E-04 -.406E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.264E-05 -.312E-04 -.763E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 -.218E-05 -.333E-04 -.191E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.545E-06 0.395E-04 -.125E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.205E-04 -.673E-04 -.158E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.287E-05 -.429E-04 -.245E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.388E-04 -.422E-04 0.111E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.230E-05 0.468E-04 -.635E-04
-.349E+02 0.380E+02 -.272E+02 0.407E+02 -.409E+02 0.228E+02 -.583E+01 0.289E+01 0.434E+01 0.147E-04 -.485E-04 0.195E-04
0.460E+02 0.541E+02 -.966E+02 -.518E+02 -.587E+02 0.933E+02 0.582E+01 0.460E+01 0.335E+01 0.218E-04 -.432E-04 0.946E-04
0.476E+02 -.761E+02 -.145E+03 -.525E+02 0.827E+02 0.145E+03 0.499E+01 -.661E+01 0.530E+00 0.180E-04 -.819E-04 0.124E-03
-.262E+02 0.752E+02 -.164E+03 0.288E+02 -.830E+02 0.164E+03 -.260E+01 0.773E+01 -.557E+00 0.281E-04 -.132E-04 0.191E-03
0.292E+02 -.267E+01 -.205E+03 -.329E+02 0.170E+00 0.212E+03 0.363E+01 0.253E+01 -.695E+01 0.184E-05 0.395E-04 0.243E-03
-.866E+02 0.598E+01 -.165E+03 0.940E+02 -.653E+01 0.167E+03 -.774E+01 0.561E+00 -.257E+01 -.205E-04 0.536E-04 0.702E-04
-.577E+02 0.258E+02 -.123E+03 0.660E+02 -.305E+02 0.123E+03 -.760E+01 0.425E+01 -.954E+00 -.111E-03 0.622E-04 0.660E-04
0.376E+02 -.245E+02 -.568E+02 -.391E+02 0.247E+02 0.505E+02 0.212E+01 -.369E+00 0.731E+01 -.462E-04 0.534E-04 0.186E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.224E+02 0.983E+02 -.504E-12 -.234E-12 0.867E-12 0.138E+03 0.224E+02 -.984E+02 -.783E-03 0.526E-03 0.210E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.006385 0.077965 0.078334
3.65212 1.18156 7.18930 -0.085038 -0.052903 -0.078460
2.94897 0.85516 14.25951 -0.027351 -0.034230 -0.062071
0.98910 3.84707 3.50002 -0.007097 -0.018167 -0.030372
0.92085 3.69558 10.83033 -0.090204 0.526952 -0.603277
3.43530 3.58730 5.34971 -0.010688 0.012202 -0.081368
3.37073 3.35372 12.55635 0.037222 0.071097 0.111339
1.26609 6.12413 8.94221 -0.115341 -0.245671 0.237488
3.70954 6.05660 7.17783 -0.030655 0.002491 0.039137
3.20769 5.73976 14.47280 0.098135 -0.031305 -0.005806
1.11662 8.70475 3.42756 0.000603 -0.008789 -0.038312
0.87078 8.50959 10.85368 0.315598 -0.168550 -0.073612
3.51474 8.46827 5.34655 -0.019947 -0.031110 -0.090675
3.38102 8.17323 12.63044 0.052161 -0.141445 0.066589
6.09869 1.66134 9.05363 0.037561 -0.037719 -0.227155
8.48284 0.93746 7.21389 0.070329 -0.035014 -0.110983
7.93813 1.17856 14.45007 0.033876 -0.002670 -0.037927
5.82459 3.56938 3.47336 0.044204 -0.008249 -0.011037
5.85726 4.11193 10.79327 -0.255064 0.852859 -0.176046
8.26296 3.36034 5.36980 0.009125 0.066616 -0.085255
8.18537 3.43279 12.55400 0.008150 0.012852 -0.014730
6.17059 6.58832 9.01652 -0.059370 -0.081662 0.108543
8.54518 5.86533 7.14066 0.072010 0.015254 0.017450
7.96099 6.38058 15.22690 -0.016689 -0.019857 -0.062601
5.89578 8.44666 3.45139 0.049582 -0.008316 0.005738
5.76001 8.98597 10.84576 0.391568 -0.649658 0.553647
8.36136 8.25931 5.29831 0.010995 0.003674 -0.104342
8.21271 8.32926 12.75512 0.012143 0.014344 -0.015908
9.40191 3.75661 15.25871 0.041874 -0.006227 0.001674
5.29654 2.11241 15.17754 -0.037376 0.047570 -0.023028
5.49028 5.02431 16.26217 0.579128 -0.061089 0.203233
0.70693 0.14143 2.41478 -0.016995 -0.014692 0.020745
0.80354 0.27316 10.26625 -0.111021 0.000726 -0.052941
2.94701 2.33916 6.28181 0.005385 0.008519 0.034618
2.89797 1.81088 12.92922 0.002669 -0.036394 -0.009341
1.51405 2.61122 2.51433 0.000869 0.037238 0.010093
1.53129 2.68814 9.71572 -0.024886 -0.173945 -0.068521
4.08418 4.76374 6.26957 0.020664 -0.069243 -0.007759
3.50902 4.24471 13.92923 0.021186 -0.106911 -0.045999
4.54227 3.00340 4.30632 0.033424 -0.020344 0.009835
4.37915 3.64663 11.25426 -0.502063 -0.685590 1.147074
2.17960 4.23687 4.54798 -0.038794 0.020141 0.018811
1.95047 3.96923 12.01765 0.000778 -0.005554 -0.005985
2.61443 0.67776 8.34077 0.029930 -0.005536 -0.016051
1.48529 0.65868 14.94572 -0.033125 -0.003541 -0.002142
0.14594 1.40314 7.86828 -0.037662 0.026985 -0.025931
8.74781 2.22746 15.43068 -0.012209 0.008370 0.004450
0.50429 5.06347 2.56386 -0.008833 -0.016682 0.021770
0.70026 5.12930 10.09721 -0.300054 0.187193 -0.506753
3.01379 7.22496 6.27768 -0.012994 0.051673 -0.009370
3.70061 6.70049 13.23790 0.047107 0.119555 0.087701
1.62502 7.42434 2.49227 0.003698 0.006063 0.022490
1.41301 7.57706 9.64875 -0.031169 0.139045 0.045963
4.11910 9.66193 6.27926 0.020771 -0.024711 0.024024
3.68419 9.20989 13.84622 0.000637 0.028979 0.008348
4.65353 7.88023 4.34164 0.016279 0.004382 0.030127
4.29534 8.47306 11.32413 0.141319 -0.031949 -0.028290
2.28489 9.10392 4.49575 -0.012852 0.025665 0.032973
1.83312 8.39884 12.16817 0.000102 -0.010717 -0.001031
2.70938 5.61923 8.39061 0.070157 0.020807 -0.073155
0.28934 6.25201 7.65414 -0.016179 0.067206 -0.082991
8.92535 5.19759 15.92626 0.013423 0.012740 0.045945
5.44646 9.61874 2.44216 0.012032 -0.010649 0.012690
5.61774 0.77526 10.33697 0.065357 -0.054374 0.255463
7.97477 1.89250 6.00260 -0.026308 0.025088 0.039165
7.65867 1.95426 13.03042 0.004749 -0.008186 0.010238
6.34807 2.30089 2.53032 -0.009418 0.026088 0.005848
6.42912 3.15709 9.60395 0.084454 -0.054903 0.197656
8.57548 4.32833 6.63677 -0.010867 -0.088027 -0.034138
9.02364 4.15490 13.72183 0.023872 0.008047 0.012382
9.51132 3.20221 4.34874 0.053619 -0.031858 0.001911
9.23204 3.17467 11.40587 1.080336 -0.337011 -1.732249
6.98899 3.94268 4.55149 -0.045869 0.013300 0.012745
6.89132 4.23604 12.04887 0.018232 0.002584 -0.009372
7.40348 0.94330 8.42361 -0.098039 0.025176 0.083638
6.50675 0.96842 15.23829 -0.013519 -0.041320 -0.002242
4.96210 1.80524 7.91040 0.075923 0.017736 0.093365
3.83259 1.48880 15.49636 0.027186 -0.013413 0.011063
5.40975 4.75821 2.47045 -0.008344 -0.001321 -0.009888
5.73783 5.63544 10.25661 -0.191774 0.058065 -0.330256
8.05979 6.77225 5.88408 -0.032624 0.041730 0.005966
8.20921 6.98626 13.70085 0.062479 -0.004219 0.020864
6.38818 7.16377 2.51243 0.009085 0.017201 0.012425
6.32809 8.08806 9.62085 -0.018736 0.126818 -0.049140
8.67768 9.19784 6.59030 0.012074 -0.023016 0.019541
8.64460 9.52470 13.90907 0.004468 0.028689 0.003513
9.60864 8.12604 4.27782 0.061862 -0.026308 0.021263
9.13650 8.06737 11.37972 -0.703419 0.438312 1.644214
7.09137 8.85605 4.48321 -0.052287 0.036976 0.000716
6.76602 8.82006 12.15862 0.010509 0.000288 -0.000852
7.57319 6.05444 8.42243 -0.023513 -0.005399 -0.003487
6.50037 5.67010 15.14770 -0.117337 -0.070076 -0.070004
5.07830 6.63346 7.82361 0.010305 0.022272 -0.044869
4.05956 5.74008 15.90749 -0.142390 -0.022391 0.049293
5.56047 3.38073 16.14839 -0.065218 0.070054 -0.127307
5.25066 2.54712 13.58055 -0.013908 -0.037873 -0.015855
8.05805 7.56345 16.35335 0.023030 0.008428 0.012018
1.17872 3.57917 15.80226 -0.016788 0.003499 -0.012204
1.68062 6.24949 14.76740 0.212214 -0.032984 0.213170
5.97012 5.33612 17.81229 -0.385739 0.232839 -0.190405
3.51381 6.78453 18.72342 -1.319415 0.678628 -0.622075
1.01464 1.08523 2.51103 0.002865 -0.016243 -0.013138
1.95568 2.89529 1.69761 0.007195 -0.015314 -0.004587
0.94436 5.95778 2.56480 0.010451 0.012054 -0.011388
2.05618 7.67303 1.65822 -0.000215 -0.015795 0.001986
5.78160 0.81113 2.52924 0.002196 -0.015096 -0.027335
6.72430 2.56641 1.67514 0.000242 -0.011942 0.004320
5.78424 5.68039 2.53562 0.012900 0.019626 -0.010243
6.77779 7.41649 1.65929 0.004097 -0.018145 0.005676
5.99429 2.17435 13.05594 0.019849 0.000289 -0.038375
0.80039 0.10653 14.51989 -0.007595 0.005662 0.003969
7.46410 8.32672 16.26056 0.007953 0.006230 0.017540
1.46852 2.64600 15.85494 0.010305 -0.005973 0.007269
1.27231 5.93577 15.59579 0.014301 0.021268 -0.007525
6.90303 5.25805 18.08951 -0.323058 0.010598 -0.281014
4.34616 6.31405 18.79492 0.696780 -0.398633 -0.314526
3.26631 6.81480 17.75892 0.600070 -0.217797 1.063652
-----------------------------------------------------------------------------------
total drift: 0.091309 0.017745 0.005165
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1250921516 eV
energy without entropy= -847.1366879899 energy(sigma->0) = -847.12895743
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.963 0.485 2.071
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 0.983 0.514 2.119
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.558 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.470 2.034
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 0.623 0.959 0.477 2.060
30 0.627 0.974 0.491 2.092
31 0.619 0.955 0.479 2.053
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 4.220
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 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 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 1.235 2.987 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
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 4.240
75 1.232 3.005 0.005 4.242
76 1.240 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
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 2.949 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 1.239 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.966 0.006 4.209
95 1.233 2.986 0.005 4.224
96 1.244 2.985 0.010 4.239
97 1.244 2.955 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.245 2.955 0.011 4.211
100 1.235 2.963 0.009 4.207
101 1.246 2.938 0.015 4.198
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 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.149 0.006 0.000 0.155
116 0.159 0.006 0.000 0.166
117 0.149 0.005 0.000 0.155
--------------------------------------------------
tot 108.11 239.29 16.11 363.51
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1086.349
User time (sec): 893.621
System time (sec): 192.728
Elapsed time (sec): 1088.461
Maximum memory used (kb): 945088.
Average memory used (kb): N/A
Minor page faults: 306883
Major page faults: 0
Voluntary context switches: 23102