iterations/neb0_image01_iter22_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 02:45:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 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 0.345 0.536- 39 1.63 43 1.64 35 1.66 41 1.68
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 0.331 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 1.63 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 1.65 76 1.67
31 0.567 0.515 0.695- 92 1.63 100 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 0.435 0.595- 10 1.62 7 1.63
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.68
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- 26 1.62 14 1.63
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 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.843 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 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 0.581 0.646- 31 1.63 24 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.417 0.588 0.679- 31 1.66 10 1.66
95 0.570 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.175 0.641 0.631- 114 0.97 10 1.63
100 0.612 0.548 0.760- 115 0.97 31 1.64
101 0.360 0.696 0.800- 116 0.97 117 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 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.708 0.539 0.771- 100 0.97
116 0.446 0.647 0.800- 101 0.97
117 0.342 0.696 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
0.302358660 0.087564710 0.608527780
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346056550 0.344501540 0.536175300
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.330693960 0.588731980 0.618107940
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347148940 0.838146410 0.539266890
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814747140 0.120997750 0.616724030
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.839986290 0.352377650 0.535812830
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817150340 0.654813470 0.649831470
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842836170 0.855005520 0.544387370
0.965174440 0.385530900 0.651265370
0.543272200 0.216578610 0.647773120
0.566730090 0.514992200 0.694587740
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297733480 0.185685280 0.551805430
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360175180 0.435213260 0.594591350
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200073890 0.407239440 0.513019810
0.268303470 0.069554680 0.356021960
0.152150880 0.067853640 0.637921360
0.014977020 0.143995640 0.335854020
0.897529820 0.228810870 0.658639600
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.380256580 0.688122040 0.565488680
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377994380 0.945178240 0.591018110
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188143300 0.861883660 0.519439890
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916479600 0.533742770 0.679970240
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785920590 0.200591410 0.556176650
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925967460 0.426585180 0.585735430
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707256620 0.434845840 0.514283310
0.759774050 0.096805540 0.359557990
0.667716850 0.098920720 0.650419220
0.509230030 0.185260820 0.337651730
0.393314060 0.152370130 0.661492070
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842690390 0.717090310 0.584854600
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887184650 0.977646630 0.593675970
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694332060 0.905217350 0.519006590
0.777189760 0.621330640 0.359507640
0.666993020 0.581272850 0.646139850
0.521155360 0.680751250 0.333947090
0.417168950 0.588055260 0.679400250
0.569961060 0.347182580 0.688995430
0.538903630 0.261434360 0.579680300
0.827217120 0.776298270 0.698074450
0.120996750 0.367194990 0.674419370
0.174885890 0.641316820 0.630911400
0.611941470 0.548288050 0.760399380
0.360166260 0.696373000 0.800209950
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
0.615323770 0.223397700 0.557267930
0.081969970 0.011117750 0.619743850
0.766203240 0.854742090 0.694199180
0.150702860 0.271421810 0.676694840
0.130065770 0.609463160 0.665566830
0.707795410 0.538825940 0.770712540
0.446337950 0.646867330 0.799987840
0.342375300 0.695989480 0.758200320
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
0.30235866 0.08756471 0.60852778
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34605655 0.34450154 0.53617530
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33069396 0.58873198 0.61810794
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34714894 0.83814641 0.53926689
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81474714 0.12099775 0.61672403
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.83998629 0.35237765 0.53581283
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81715034 0.65481347 0.64983147
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84283617 0.85500552 0.54438737
0.96517444 0.38553090 0.65126537
0.54327220 0.21657861 0.64777312
0.56673009 0.51499220 0.69458774
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29773348 0.18568528 0.55180543
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36017518 0.43521326 0.59459135
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20007389 0.40723944 0.51301981
0.26830347 0.06955468 0.35602196
0.15215088 0.06785364 0.63792136
0.01497702 0.14399564 0.33585402
0.89752982 0.22881087 0.65863960
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38025658 0.68812204 0.56548868
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37799438 0.94517824 0.59101811
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18814330 0.86188366 0.51943989
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91647960 0.53374277 0.67997024
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78592059 0.20059141 0.55617665
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92596746 0.42658518 0.58573543
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70725662 0.43484584 0.51428331
0.75977405 0.09680554 0.35955799
0.66771685 0.09892072 0.65041922
0.50923003 0.18526082 0.33765173
0.39331406 0.15237013 0.66149207
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84269039 0.71709031 0.58485460
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88718465 0.97764663 0.59367597
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69433206 0.90521735 0.51900659
0.77718976 0.62133064 0.35950764
0.66699302 0.58127285 0.64613985
0.52115536 0.68075125 0.33394709
0.41716895 0.58805526 0.67940025
0.56996106 0.34718258 0.68899543
0.53890363 0.26143436 0.57968030
0.82721712 0.77629827 0.69807445
0.12099675 0.36719499 0.67441937
0.17488589 0.64131682 0.63091140
0.61194147 0.54828805 0.76039938
0.36016626 0.69637300 0.80020995
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
0.61532377 0.22339770 0.55726793
0.08196997 0.01111775 0.61974385
0.76620324 0.85474209 0.69419918
0.15070286 0.27142181 0.67669484
0.13006577 0.60946316 0.66556683
0.70779541 0.53882594 0.77071254
0.44633795 0.64686733 0.79998784
0.34237530 0.69598948 0.75820032
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94627954 0.85325855 14.25639410
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37208576 3.35693325 12.56134335
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.22238777 5.73679281 14.48083502
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38273036 8.16716683 12.63377213
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93915685 1.17904080 14.44841322
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18509521 3.43368058 12.55285152
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96257440 6.38071199 15.22404373
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21286535 8.33144739 12.75373310
9.40496860 3.75673646 15.25763668
5.29381816 2.11041128 15.17582137
5.52239935 5.01824879 16.27257930
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90121030 1.80937679 12.92752104
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50966221 4.24085727 13.92989588
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.94958401 3.96827142 12.01886394
2.61443487 0.67776306 8.34076855
1.48260686 0.66118758 14.94501749
0.14594088 1.40313959 7.86828051
8.74581778 2.22960634 15.43039778
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70534180 6.70528136 13.24808784
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68329820 9.21011923 13.84618316
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83332852 8.39847019 12.16927152
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93047050 5.20096035 15.93012519
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65826172 1.95462689 13.02992858
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02292324 4.15678250 13.72242222
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89173483 4.23727702 12.04846482
7.40348147 0.94330416 8.42360953
6.50644666 0.96391515 15.23781335
4.96210037 1.80524071 7.91039668
3.83257806 1.48474331 15.49722454
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21144482 6.98755745 13.70178642
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64501113 9.52650161 13.90845065
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76579378 8.82072753 12.15912031
7.57318572 6.05444458 8.42242995
6.49939342 5.66410866 15.13755764
5.07830460 6.63345802 7.82360556
4.06502774 5.73019863 15.91677165
5.55388296 3.38305816 16.14156446
5.25124942 2.54750006 13.58056457
8.06066833 7.56449876 16.35426483
1.17903105 3.57806548 15.80008119
1.70414408 6.24919632 14.78079039
5.96295350 5.34269421 17.81439335
3.50957529 6.78568135 18.74706264
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
5.99591172 2.17685868 13.05549474
0.79874162 0.10833491 14.51916060
7.46612956 8.32888044 16.26347625
1.46849689 2.64482097 15.85339017
1.26740248 5.93880406 15.59268671
6.89698497 5.25049238 18.05600676
4.34925981 6.30328226 18.74185912
3.33621448 6.78194421 17.76287447
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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) : 0.4230023E+04 (-0.2386228E+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 = 45802.25403179
-Hartree energ DENC = -75909.32732939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69968913
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01406981
eigenvalues EBANDS = -1935.64927894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.02295919 eV
energy without entropy = 4230.03702899 energy(sigma->0) = 4230.02764912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660885E+04 (-0.4557655E+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 = 45802.25403179
-Hartree energ DENC = -75909.32732939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69968913
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01296106
eigenvalues EBANDS = -6596.56091525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.86164625 eV
energy without entropy = -430.87460731 energy(sigma->0) = -430.86596661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125326E+03 (-0.5103313E+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 = 45802.25403179
-Hartree energ DENC = -75909.32732939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69968913
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01175271
eigenvalues EBANDS = -7109.09226053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.39419988 eV
energy without entropy = -943.40595259 energy(sigma->0) = -943.39811745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221679E+02 (-0.1217185E+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 = 45802.25403179
-Hartree energ DENC = -75909.32732939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69968913
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01172331
eigenvalues EBANDS = -7121.30902083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.61098958 eV
energy without entropy = -955.62271289 energy(sigma->0) = -955.61489735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3958435E+00 (-0.3953137E+00)
number of electron 559.9999768 magnetization
augmentation part 51.8803275 magnetization
Broyden mixing:
rms(total) = 0.81220E+01 rms(broyden)= 0.81164E+01
rms(prec ) = 0.84338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -75909.32732939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69968913
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01171797
eigenvalues EBANDS = -7121.70485894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.00683303 eV
energy without entropy = -956.01855100 energy(sigma->0) = -956.01073902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080365E+03 (-0.4711792E+02)
number of electron 559.9999813 magnetization
augmentation part 42.2325311 magnetization
Broyden mixing:
rms(total) = 0.37623E+01 rms(broyden)= 0.37600E+01
rms(prec ) = 0.37950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77214.44193653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.67141021
PAW double counting = 45899.80727026 -45503.15870627
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5768.83117564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.97033937 eV
energy without entropy = -847.98193518 energy(sigma->0) = -847.97420464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4601065E+00 (-0.1436009E+01)
number of electron 559.9999815 magnetization
augmentation part 41.5570337 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.2788 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77422.22318325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.78986116
PAW double counting = 65530.20518237 -65133.20965370
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5572.05523802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51023282 eV
energy without entropy = -847.52182866 energy(sigma->0) = -847.51409810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3349018E+00 (-0.9601128E-01)
number of electron 559.9999814 magnetization
augmentation part 41.7693208 magnetization
Broyden mixing:
rms(total) = 0.59290E+00 rms(broyden)= 0.59288E+00
rms(prec ) = 0.61015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
1.0864 1.0864 2.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77519.63127226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.77542178
PAW double counting = 75573.33532771 -75176.39272688
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5478.24487999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17533102 eV
energy without entropy = -847.18692685 energy(sigma->0) = -847.17919630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4449432E-01 (-0.4112766E-01)
number of electron 559.9999814 magnetization
augmentation part 41.6949064 magnetization
Broyden mixing:
rms(total) = 0.85619E-01 rms(broyden)= 0.85574E-01
rms(prec ) = 0.96091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
2.5220 1.0366 1.0366 1.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77643.89575950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.68523233
PAW double counting = 83404.99553422 -83008.62258683
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.27605554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13083669 eV
energy without entropy = -847.14243253 energy(sigma->0) = -847.13470197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6692148E-02 (-0.7078494E-02)
number of electron 559.9999814 magnetization
augmentation part 41.6523753 magnetization
Broyden mixing:
rms(total) = 0.59161E-01 rms(broyden)= 0.59132E-01
rms(prec ) = 0.67330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
2.5546 1.6626 1.0268 1.0268 0.6524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77666.91339874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23305033
PAW double counting = 82972.09686698 -82575.68798015
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5336.84886589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13752884 eV
energy without entropy = -847.14912468 energy(sigma->0) = -847.14139412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6897698E-04 (-0.6473352E-03)
number of electron 559.9999814 magnetization
augmentation part 41.6654474 magnetization
Broyden mixing:
rms(total) = 0.33340E-01 rms(broyden)= 0.33337E-01
rms(prec ) = 0.42136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.5049 2.2565 1.0286 1.0286 1.0163 1.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77677.73333328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33975218
PAW double counting = 82758.29649812 -82361.80607306
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5326.21710245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13745987 eV
energy without entropy = -847.14905570 energy(sigma->0) = -847.14132514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1427008E-02 (-0.6875599E-03)
number of electron 559.9999814 magnetization
augmentation part 41.6660730 magnetization
Broyden mixing:
rms(total) = 0.11601E-01 rms(broyden)= 0.11589E-01
rms(prec ) = 0.20664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.9626 2.5208 1.1488 1.1488 0.9024 0.9300 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77694.72156294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48035153
PAW double counting = 82438.79584869 -82042.23856092
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5309.43776186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13888687 eV
energy without entropy = -847.15048271 energy(sigma->0) = -847.14275215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3312762E-02 (-0.4360144E-03)
number of electron 559.9999814 magnetization
augmentation part 41.6711079 magnetization
Broyden mixing:
rms(total) = 0.13342E-01 rms(broyden)= 0.13336E-01
rms(prec ) = 0.17430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
3.1308 2.5417 1.1536 1.1536 1.1483 1.1483 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77707.38834887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55199651
PAW double counting = 82341.87401382 -81945.26864449
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5296.89401523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14219964 eV
energy without entropy = -847.15379547 energy(sigma->0) = -847.14606491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3925489E-02 (-0.2834732E-03)
number of electron 559.9999814 magnetization
augmentation part 41.6705170 magnetization
Broyden mixing:
rms(total) = 0.92782E-02 rms(broyden)= 0.92696E-02
rms(prec ) = 0.12128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6056
3.4942 2.4428 2.2276 1.1574 1.1574 0.8909 1.0327 1.0236 1.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77714.61811506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57746167
PAW double counting = 82391.96630456 -81995.36112292
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5289.69345200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14612512 eV
energy without entropy = -847.15772096 energy(sigma->0) = -847.14999040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4852000E-02 (-0.1281362E-03)
number of electron 559.9999814 magnetization
augmentation part 41.6682324 magnetization
Broyden mixing:
rms(total) = 0.38495E-02 rms(broyden)= 0.38432E-02
rms(prec ) = 0.55153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7145
4.8186 2.7712 2.4837 1.0845 1.0845 1.0851 1.0851 0.9267 0.9267 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77723.27959133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61348199
PAW double counting = 82490.41041652 -82093.81393508
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.06414784
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15097712 eV
energy without entropy = -847.16257296 energy(sigma->0) = -847.15484240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2108133E-02 (-0.3809689E-04)
number of electron 559.9999814 magnetization
augmentation part 41.6671904 magnetization
Broyden mixing:
rms(total) = 0.37039E-02 rms(broyden)= 0.37027E-02
rms(prec ) = 0.43622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
5.3177 2.8329 2.4687 1.0290 1.0290 1.2174 1.0251 1.0251 1.1162 0.9514
0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77727.19356888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61650752
PAW double counting = 82503.60955257 -82107.01641879
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.15195629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15308526 eV
energy without entropy = -847.16468110 energy(sigma->0) = -847.15695054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1023724E-02 (-0.2216864E-04)
number of electron 559.9999814 magnetization
augmentation part 41.6674418 magnetization
Broyden mixing:
rms(total) = 0.26219E-02 rms(broyden)= 0.26200E-02
rms(prec ) = 0.30812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
5.6463 2.8360 2.4571 1.3185 1.3185 1.2772 1.0574 1.0574 0.8666 0.8666
0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77728.25573603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61134039
PAW double counting = 82489.13577146 -82092.54322615
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.08505727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15410898 eV
energy without entropy = -847.16570482 energy(sigma->0) = -847.15797426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.7042201E-03 (-0.2778235E-05)
number of electron 559.9999814 magnetization
augmentation part 41.6676713 magnetization
Broyden mixing:
rms(total) = 0.13990E-02 rms(broyden)= 0.13987E-02
rms(prec ) = 0.17658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8696
6.8680 3.2428 2.5111 2.5111 0.9633 0.9633 1.1764 1.1764 1.0504 1.0504
0.8646 0.9632 0.9632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77728.93509022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60865197
PAW double counting = 82479.02731902 -82082.43564984
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.40284276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15481320 eV
energy without entropy = -847.16640904 energy(sigma->0) = -847.15867848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5667821E-03 (-0.4317029E-05)
number of electron 559.9999814 magnetization
augmentation part 41.6679857 magnetization
Broyden mixing:
rms(total) = 0.73276E-03 rms(broyden)= 0.73195E-03
rms(prec ) = 0.87457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8553
7.1130 3.3970 2.5987 2.4855 1.2375 1.2375 0.9817 0.9817 1.0252 1.0252
0.8624 0.8624 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77729.65995571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60616022
PAW double counting = 82471.44891813 -82074.85807319
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.67522805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15537998 eV
energy without entropy = -847.16697582 energy(sigma->0) = -847.15924526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.8974969E-04 (-0.3295457E-05)
number of electron 559.9999814 magnetization
augmentation part 41.6677209 magnetization
Broyden mixing:
rms(total) = 0.70563E-03 rms(broyden)= 0.70446E-03
rms(prec ) = 0.78250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8091
7.3254 3.5020 2.7934 2.4800 1.2585 1.2585 0.9770 0.9770 1.1206 1.1206
0.9328 0.9328 0.9313 0.8414 0.6857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77729.78944761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60880643
PAW double counting = 82473.29806771 -82076.70690441
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.54879047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15546973 eV
energy without entropy = -847.16706557 energy(sigma->0) = -847.15933501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3436422E-04 (-0.3273442E-06)
number of electron 559.9999814 magnetization
augmentation part 41.6678583 magnetization
Broyden mixing:
rms(total) = 0.60669E-03 rms(broyden)= 0.60665E-03
rms(prec ) = 0.65731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
7.4213 3.7023 2.8109 2.4444 1.6001 1.2523 1.2523 1.0529 1.0529 0.8621
0.8960 0.8960 0.9764 0.9764 0.9264 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77729.82982564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60858407
PAW double counting = 82472.60721998 -82076.01502927
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.50925186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15550410 eV
energy without entropy = -847.16709994 energy(sigma->0) = -847.15936938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2159763E-04 (-0.2160060E-06)
number of electron 559.9999814 magnetization
augmentation part 41.6679071 magnetization
Broyden mixing:
rms(total) = 0.28392E-03 rms(broyden)= 0.28380E-03
rms(prec ) = 0.32015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8947
7.7885 4.6441 2.9197 2.4997 2.2087 1.2416 1.2416 0.9781 0.9781 0.9722
0.9722 1.0107 1.0107 1.0210 1.0210 0.8512 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77729.87083461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60906812
PAW double counting = 82474.81248336 -82078.21972074
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.46932044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15552570 eV
energy without entropy = -847.16712153 energy(sigma->0) = -847.15939098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9752985E-05 (-0.1734853E-06)
number of electron 559.9999814 magnetization
augmentation part 41.6679071 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45802.25403179
-Hartree energ DENC = -77729.93173027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60975578
PAW double counting = 82475.29264236 -82078.69961610
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.40938583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15553545 eV
energy without entropy = -847.16713129 energy(sigma->0) = -847.15940073
--------------------------------------------------------------------------------------------------------
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 -90.2979 2 -90.2923 3 -90.2425 4 -89.9437 5 -90.0506
6 -90.2121 7 -90.4101 8 -90.1722 9 -90.2332 10 -90.2133
11 -89.9145 12 -90.4309 13 -90.1990 14 -90.3590 15 -90.4523
16 -90.2735 17 -91.1901 18 -89.9601 19 -90.3918 20 -90.1838
21 -90.4758 22 -90.2371 23 -90.1643 24 -90.6771 25 -89.9375
26 -90.5806 27 -90.1772 28 -91.2086 29 -90.7902 30 -90.7029
31 -90.5784 32 -75.4291 33 -76.3027 34 -76.1431 35 -75.9935
36 -76.4447 37 -76.1118 38 -76.1349 39 -75.9366 40 -76.0525
41 -76.2214 42 -76.0601 43 -75.6914 44 -76.1878 45 -76.3111
46 -76.1877 47 -76.7553 48 -75.4587 49 -75.9582 50 -76.0942
51 -76.2034 52 -76.4088 53 -76.2071 54 -76.1513 55 -76.2182
56 -76.0393 57 -76.3418 58 -76.0390 59 -76.3596 60 -76.1105
61 -76.0636 62 -76.5260 63 -75.4611 64 -76.5118 65 -76.1255
66 -76.9419 67 -76.5002 68 -76.4262 69 -76.1087 70 -76.6013
71 -76.0625 72 -76.3703 73 -76.0477 74 -76.5508 75 -76.2675
76 -76.7790 77 -76.2840 78 -76.3896 79 -75.4883 80 -76.1068
81 -76.0799 82 -76.5235 83 -76.4809 84 -76.2413 85 -76.1518
86 -76.9502 87 -76.0374 88 -76.5355 89 -76.0293 90 -76.4976
91 -76.1724 92 -76.3293 93 -76.1823 94 -76.2478 95 -76.6158
96 -76.6005 97 -76.3049 98 -76.4006 99 -76.0663 100 -76.5474
101 -74.7922 102 -38.9169 103 -40.6538 104 -38.9524 105 -40.6016
106 -38.9345 107 -40.7062 108 -38.9636 109 -40.6834 110 -40.5014
111 -40.3251 112 -40.5566 113 -40.2945 114 -40.1958 115 -40.8204
116 -38.8010 117 -38.5270
E-fermi : -1.2715 XC(G=0): -6.1524 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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250 -3.3057 2.00000
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254 -3.2130 2.00000
255 -3.1932 2.00000
256 -3.1685 2.00000
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258 -3.1298 2.00000
259 -3.0971 2.00000
260 -3.0792 2.00000
261 -3.0719 2.00000
262 -3.0485 2.00000
263 -3.0246 2.00000
264 -3.0005 2.00000
265 -2.9913 2.00000
266 -2.9766 2.00000
267 -2.9606 2.00000
268 -2.9407 2.00000
269 -2.8624 2.00000
270 -2.8354 2.00000
271 -2.7999 2.00000
272 -2.7423 2.00000
273 -2.7089 2.00000
274 -2.6836 2.00000
275 -2.6494 2.00000
276 -2.5523 2.00000
277 -2.4935 2.00000
278 -2.4502 2.00000
279 -2.4159 2.00000
280 -1.4399 1.99994
281 2.5381 -0.00000
282 3.1417 -0.00000
283 3.6200 -0.00000
284 3.9883 -0.00000
285 4.3701 0.00000
286 4.4702 0.00000
287 4.5001 0.00000
288 4.5606 0.00000
289 4.6017 0.00000
290 4.8007 0.00000
291 4.8329 0.00000
292 5.0681 0.00000
293 5.1651 0.00000
294 5.1980 0.00000
295 5.2434 0.00000
296 5.2956 0.00000
297 5.3654 0.00000
298 5.3734 0.00000
299 5.4333 0.00000
300 5.4809 0.00000
301 5.5884 0.00000
302 5.6348 0.00000
303 5.7037 0.00000
304 5.7117 0.00000
305 5.8517 0.00000
306 5.9081 0.00000
307 5.9748 0.00000
308 6.0152 0.00000
309 6.0767 0.00000
310 6.1056 0.00000
311 6.1922 0.00000
312 6.2286 0.00000
313 6.2437 0.00000
314 6.2593 0.00000
315 6.3412 0.00000
316 6.3550 0.00000
317 6.3706 0.00000
318 6.4179 0.00000
319 6.4494 0.00000
320 6.5200 0.00000
321 6.5385 0.00000
322 6.5531 0.00000
323 6.5666 0.00000
324 6.5901 0.00000
325 6.6362 0.00000
326 6.6525 0.00000
327 6.6645 0.00000
328 6.7593 0.00000
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330 6.8075 0.00000
331 6.8241 0.00000
332 6.8422 0.00000
333 6.8606 0.00000
334 6.8793 0.00000
335 6.8842 0.00000
336 6.9254 0.00000
337 6.9946 0.00000
338 7.0102 0.00000
339 7.0727 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9470 2.00000
3 -21.7975 2.00000
4 -21.7020 2.00000
5 -21.6884 2.00000
6 -21.5889 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.209 26.805 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
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 0.017 0.074 -0.082 -0.008 -0.032
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0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ 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 57457.86481 57415.22920-69071.02859 -88.70888 429.94676 -163.82095
Hartree 67404.39284 67120.63264-56794.97524 -0.89873 455.20035 -105.62067
E(xc) -2610.77366 -2609.28839 -2610.86420 0.53904 -0.13585 -0.36555
Local ************************117964.34151 91.65235 -902.65358 238.82912
n-local -800.65920 -795.39366 -780.11996 -10.57770 -4.26833 0.12357
augment 335.36269 332.20032 329.46510 1.11579 1.50056 1.91306
Kinetic 10531.33479 10479.60804 10436.59733 15.00861 22.34498 27.37636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3593222 -24.7081166 -42.9868478 8.1304693 1.9348879 -1.5650523
in kB -13.2231483 -17.7958143 -30.9609176 5.8559025 1.3935868 -1.1272158
external PRESSURE = -20.6599601 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.486E+01 0.111E+02 0.733E+02 -.441E+01 -.103E+02 -.732E+02 -.445E+00 -.742E+00 -.461E-01 -.198E-04 -.113E-03 -.282E-03
0.230E+01 0.782E+01 0.231E+03 -.246E+01 -.761E+01 -.231E+03 0.783E-01 -.258E+00 -.311E+00 -.202E-04 -.592E-04 0.155E-03
0.439E+02 0.563E+02 -.459E+03 -.439E+02 -.573E+02 0.458E+03 0.773E-01 0.102E+01 0.301E+00 0.152E-04 -.313E-03 0.414E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.964E-04 -.388E-04 0.199E-03
0.187E+02 0.422E+00 -.773E+02 -.158E+02 0.994E+00 0.779E+02 -.296E+01 -.891E+00 -.120E+01 -.977E-04 -.720E-04 -.499E-03
0.813E+01 0.287E+00 0.375E+03 -.796E+01 -.105E+00 -.375E+03 -.188E+00 -.169E+00 0.288E+00 -.764E-04 -.294E-04 0.384E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.196E-04 -.386E-05 -.128E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.908E-05 -.609E-04 -.245E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.860E-05 0.136E-04 0.214E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.121E-04 0.761E-04 -.111E-03
-.349E+02 0.378E+02 -.272E+02 0.407E+02 -.407E+02 0.228E+02 -.583E+01 0.287E+01 0.434E+01 -.342E-04 -.349E-04 0.268E-04
0.459E+02 0.542E+02 -.966E+02 -.517E+02 -.589E+02 0.932E+02 0.582E+01 0.461E+01 0.335E+01 -.801E-05 -.112E-03 0.732E-04
0.474E+02 -.759E+02 -.145E+03 -.523E+02 0.824E+02 0.145E+03 0.497E+01 -.659E+01 0.509E+00 -.905E-04 -.210E-04 0.141E-03
-.261E+02 0.752E+02 -.164E+03 0.287E+02 -.830E+02 0.164E+03 -.260E+01 0.773E+01 -.563E+00 0.521E-04 -.600E-04 0.279E-03
0.315E+02 -.285E+01 -.204E+03 -.354E+02 0.306E+00 0.211E+03 0.391E+01 0.252E+01 -.689E+01 0.889E-05 0.633E-04 0.366E-03
-.883E+02 0.726E+01 -.164E+03 0.964E+02 -.793E+01 0.166E+03 -.804E+01 0.707E+00 -.234E+01 -.457E-04 0.762E-04 0.123E-03
-.560E+02 0.254E+02 -.118E+03 0.638E+02 -.298E+02 0.119E+03 -.733E+01 0.418E+01 -.125E+00 -.176E-03 0.938E-04 0.122E-03
0.323E+02 -.225E+02 -.562E+02 -.338E+02 0.227E+02 0.498E+02 0.143E+01 -.427E-01 0.738E+01 -.561E-04 0.659E-04 0.291E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.222E+02 0.101E+03 -.334E-12 -.266E-12 0.311E-11 0.140E+03 0.223E+02 -.101E+03 -.599E-03 0.111E-02 0.247E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.011592 0.080686 0.075520
3.65212 1.18156 7.18930 -0.086141 -0.053391 -0.080616
2.94628 0.85326 14.25639 0.020427 0.011169 0.017301
0.98910 3.84707 3.50002 -0.006814 -0.017913 -0.034336
0.92085 3.69558 10.83033 -0.052834 0.524870 -0.594069
3.43530 3.58730 5.34971 -0.010961 0.011656 -0.085049
3.37209 3.35693 12.56134 -0.007419 -0.076207 -0.104734
1.26609 6.12413 8.94221 -0.113036 -0.245542 0.231395
3.70954 6.05660 7.17783 -0.031423 0.002013 0.034848
3.22239 5.73679 14.48084 0.129259 -0.072019 0.116892
1.11662 8.70475 3.42756 0.001110 -0.009384 -0.042490
0.87078 8.50959 10.85368 0.366037 -0.169105 -0.050869
3.51474 8.46827 5.34655 -0.019907 -0.030794 -0.094571
3.38273 8.16717 12.63377 -0.004171 0.096963 -0.042946
6.09869 1.66134 9.05363 0.033227 -0.040693 -0.230342
8.48284 0.93746 7.21389 0.070756 -0.035390 -0.115636
7.93916 1.17904 14.44841 -0.046517 0.006988 0.030982
5.82459 3.56938 3.47336 0.043783 -0.007766 -0.015253
5.85726 4.11193 10.79327 -0.282702 0.849281 -0.190448
8.26296 3.36034 5.36980 0.008947 0.066627 -0.089790
8.18510 3.43368 12.55285 0.023724 0.004166 0.022477
6.17059 6.58832 9.01652 -0.061227 -0.082110 0.102815
8.54518 5.86533 7.14066 0.072031 0.014387 0.011895
7.96257 6.38071 15.22404 0.018829 0.019929 -0.009025
5.89578 8.44666 3.45139 0.049377 -0.008992 0.001226
5.76001 8.98597 10.84576 0.359693 -0.647776 0.547074
8.36136 8.25931 5.29831 0.010897 0.004187 -0.109003
8.21287 8.33145 12.75373 0.025480 -0.009462 0.012114
9.40497 3.75674 15.25764 -0.015339 0.026883 0.008593
5.29382 2.11041 15.17582 0.026356 -0.025371 -0.023606
5.52240 5.01825 16.27258 -0.605577 0.117528 -0.423783
0.70693 0.14143 2.41478 -0.017015 -0.015095 0.022423
0.80354 0.27316 10.26625 -0.116099 -0.004198 -0.047631
2.94701 2.33916 6.28181 0.005438 0.007726 0.036306
2.90121 1.80938 12.92752 -0.003185 0.021848 -0.015930
1.51405 2.61122 2.51433 0.000599 0.037459 0.011591
1.53129 2.68814 9.71572 -0.030345 -0.172458 -0.068057
4.08418 4.76374 6.26957 0.020919 -0.068074 -0.005405
3.50966 4.24086 13.92990 0.046430 0.021775 0.056156
4.54227 3.00340 4.30632 0.032572 -0.020578 0.011982
4.37915 3.64663 11.25426 -0.511913 -0.675698 1.185880
2.17960 4.23687 4.54798 -0.037901 0.019916 0.020999
1.94958 3.96827 12.01886 0.025234 -0.008823 0.006008
2.61443 0.67776 8.34077 0.028330 -0.005884 -0.014929
1.48261 0.66119 14.94502 -0.014235 0.005413 -0.013186
0.14594 1.40314 7.86828 -0.037873 0.026533 -0.024127
8.74582 2.22961 15.43040 -0.012861 0.012380 0.002875
0.50429 5.06347 2.56386 -0.008806 -0.017594 0.023729
0.70026 5.12930 10.09721 -0.301814 0.185405 -0.502162
3.01379 7.22496 6.27768 -0.012970 0.050274 -0.007006
3.70534 6.70528 13.24809 0.121096 -0.067408 0.090725
1.62502 7.42434 2.49227 0.003262 0.006703 0.024363
1.41301 7.57706 9.64875 -0.034743 0.138917 0.047861
4.11910 9.66193 6.27926 0.021016 -0.024141 0.025851
3.68330 9.21012 13.84618 0.004799 -0.015436 -0.013654
4.65353 7.88023 4.34164 0.015296 0.004196 0.032492
4.29534 8.47306 11.32413 0.110952 -0.066207 0.031186
2.28489 9.10392 4.49575 -0.012009 0.025446 0.035214
1.83333 8.39847 12.16927 0.037249 -0.042372 -0.005088
2.70938 5.61923 8.39061 0.068476 0.020870 -0.070519
0.28934 6.25201 7.65414 -0.015595 0.067060 -0.080403
8.93047 5.20096 15.93013 -0.043163 -0.021857 -0.026752
5.44646 9.61874 2.44216 0.012285 -0.010957 0.014611
5.61774 0.77526 10.33697 0.070490 -0.056216 0.256660
7.97477 1.89250 6.00260 -0.026256 0.023912 0.041509
7.65826 1.95463 13.02993 0.013172 0.024275 -0.012480
6.34807 2.30089 2.53032 -0.009413 0.026205 0.007311
6.42912 3.15709 9.60395 0.088701 -0.052117 0.202345
8.57548 4.32833 6.63677 -0.010764 -0.086899 -0.031409
9.02292 4.15678 13.72242 0.004012 0.009820 -0.003818
9.51132 3.20221 4.34874 0.052405 -0.032338 0.004259
9.23204 3.17467 11.40587 1.076196 -0.338516 -1.729248
6.98899 3.94268 4.55149 -0.044587 0.012958 0.015261
6.89173 4.23728 12.04846 0.016051 0.006152 -0.001413
7.40348 0.94330 8.42361 -0.098276 0.025246 0.086164
6.50645 0.96392 15.23781 -0.011701 0.039217 -0.030346
4.96210 1.80524 7.91040 0.078187 0.018172 0.095516
3.83258 1.48474 15.49722 -0.016773 -0.016415 -0.040367
5.40975 4.75821 2.47045 -0.008002 -0.002410 -0.007465
5.73783 5.63544 10.25661 -0.189430 0.061206 -0.329037
8.05979 6.77225 5.88408 -0.032536 0.040301 0.008693
8.21144 6.98756 13.70179 0.057630 0.030436 -0.031754
6.38818 7.16377 2.51243 0.009071 0.017833 0.014498
6.32809 8.08806 9.62085 -0.012828 0.128157 -0.044801
8.67768 9.19784 6.59030 0.012080 -0.022328 0.022103
8.64501 9.52650 13.90845 0.023121 -0.015894 -0.019928
9.60864 8.12604 4.27782 0.060536 -0.026738 0.023743
9.13650 8.06737 11.37972 -0.711935 0.439556 1.642106
7.09137 8.85605 4.48321 -0.051029 0.036754 0.003273
6.76579 8.82073 12.15912 0.017333 -0.003619 0.002880
7.57319 6.05444 8.42243 -0.024392 -0.005301 -0.000156
6.49939 5.66411 15.13756 0.186972 0.034333 -0.033508
5.07830 6.63346 7.82361 0.012412 0.022480 -0.041868
4.06503 5.73020 15.91677 0.340772 -0.150397 0.173619
5.55388 3.38306 16.14156 0.081298 -0.087677 -0.032515
5.25125 2.54750 13.58056 0.004606 -0.040577 -0.034948
8.06067 7.56450 16.35426 -0.053184 -0.050374 -0.052592
1.17903 3.57807 15.80008 0.035960 -0.008749 0.005893
1.70414 6.24920 14.78079 0.009824 0.071451 0.085583
5.96295 5.34269 17.81439 -0.375212 0.249002 -0.056642
3.50958 6.78568 18.74706 -0.431803 0.120444 -1.245154
1.01464 1.08523 2.51103 0.002877 -0.016367 -0.013329
1.95568 2.89529 1.69761 0.007232 -0.015387 -0.005028
0.94436 5.95778 2.56480 0.010583 0.012136 -0.011796
2.05618 7.67303 1.65822 -0.000076 -0.016237 0.001204
5.78160 0.81113 2.52924 0.002087 -0.015368 -0.027521
6.72430 2.56641 1.67514 0.000081 -0.012018 0.004068
5.78424 5.68039 2.53562 0.012816 0.019658 -0.010750
6.77779 7.41649 1.65929 0.003771 -0.018526 0.004903
5.99591 2.17686 13.05549 0.007831 -0.005068 -0.030411
0.79874 0.10833 14.51916 -0.020089 -0.006167 0.001686
7.46613 8.32888 16.26348 0.033112 -0.026912 0.014397
1.46850 2.64482 15.85339 0.014440 -0.009368 0.007420
1.26740 5.93880 15.59269 0.042982 -0.020927 0.087477
6.89698 5.25049 18.05601 0.066150 0.029388 0.034244
4.34926 6.30328 18.74186 0.487254 -0.203170 0.350436
3.33621 6.78194 17.76287 -0.084642 0.142432 1.019059
-----------------------------------------------------------------------------------
total drift: 0.094862 0.037322 -0.012860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1555354487 eV
energy without entropy= -847.1671312870 energy(sigma->0) = -847.15940073
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.500 2.115
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 0.924 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.966 0.489 2.078
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
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 0.438 1.938
29 0.624 0.959 0.477 2.060
30 0.627 0.973 0.491 2.091
31 0.622 0.962 0.484 2.068
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 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 3.003 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
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 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.990 0.006 4.230
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.950 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
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 1.241 2.983 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.960 0.006 4.202
95 1.232 2.991 0.005 4.228
96 1.244 2.986 0.010 4.240
97 1.244 2.953 0.011 4.207
98 1.245 2.959 0.011 4.215
99 1.243 2.962 0.011 4.216
100 1.238 2.968 0.010 4.217
101 1.254 2.918 0.015 4.188
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.158 0.006 0.000 0.164
117 0.150 0.005 0.000 0.155
--------------------------------------------------
tot 108.13 239.28 16.11 363.52
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1073.896
User time (sec): 889.494
System time (sec): 184.403
Elapsed time (sec): 1075.900
Maximum memory used (kb): 943944.
Average memory used (kb): N/A
Minor page faults: 294813
Major page faults: 0
Voluntary context switches: 22555