./iterations/neb0_image01_iter23_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 03:08:29
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 0.344 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 1.67
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 0.838 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 1.63 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 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 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 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.843 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 1.67
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 1.63
101 0.360 0.696 0.800- 116 0.98 117 0.99
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 0.447 0.647 0.800- 101 0.98
117 0.343 0.696 0.758- 101 0.99
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
0.302352090 0.087552180 0.608517980
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346067370 0.344499990 0.536179640
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.330790670 0.588671980 0.618121680
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347167080 0.838130440 0.539272520
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814734590 0.120999740 0.616723740
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.839997550 0.352386600 0.535815400
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817143630 0.654811840 0.649813140
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842850010 0.855013150 0.544387370
0.965195900 0.385543320 0.651265010
0.543266480 0.216598080 0.647767230
0.566890180 0.514940130 0.694580820
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297741490 0.185688500 0.551799660
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360210900 0.435172240 0.594595930
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200082050 0.407229380 0.513021040
0.268303470 0.069554680 0.356021960
0.152126040 0.067865490 0.637916510
0.014977020 0.143995640 0.335854020
0.897513070 0.228826060 0.658640750
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.380356530 0.688152270 0.565527160
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377991100 0.945175950 0.591016400
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188166960 0.861856500 0.519440080
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916468320 0.533760710 0.679969620
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785926370 0.200603860 0.556174610
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925971170 0.426600740 0.585739740
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707269220 0.434851780 0.514281350
0.759774050 0.096805540 0.359557990
0.667698460 0.098919390 0.650411420
0.509230030 0.185260820 0.337651730
0.393329280 0.152348910 0.661486880
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842743650 0.717102550 0.584858880
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887200740 0.977649920 0.593670300
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694345500 0.905218690 0.519008300
0.777189760 0.621330640 0.359507640
0.667050190 0.581242230 0.646145010
0.521155360 0.680751250 0.333947090
0.417187530 0.588026720 0.679442530
0.569967310 0.347176050 0.688971150
0.538911620 0.261397770 0.579678990
0.827201460 0.776270100 0.698064290
0.121006940 0.367182960 0.674414410
0.175007450 0.641355810 0.630971070
0.611746820 0.548426280 0.760324700
0.359884950 0.696455040 0.799956370
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
0.615332900 0.223406490 0.557258420
0.081949220 0.011121620 0.619742890
0.766229650 0.854737890 0.694207520
0.150710470 0.271412560 0.676693700
0.130071380 0.609465870 0.665580540
0.707655980 0.538827030 0.770636600
0.446758590 0.646656150 0.800026630
0.342522770 0.695968750 0.758403550
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
0.30235209 0.08755218 0.60851798
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34606737 0.34449999 0.53617964
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33079067 0.58867198 0.61812168
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34716708 0.83813044 0.53927252
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81473459 0.12099974 0.61672374
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.83999755 0.35238660 0.53581540
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81714363 0.65481184 0.64981314
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84285001 0.85501315 0.54438737
0.96519590 0.38554332 0.65126501
0.54326648 0.21659808 0.64776723
0.56689018 0.51494013 0.69458082
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29774149 0.18568850 0.55179966
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36021090 0.43517224 0.59459593
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20008205 0.40722938 0.51302104
0.26830347 0.06955468 0.35602196
0.15212604 0.06786549 0.63791651
0.01497702 0.14399564 0.33585402
0.89751307 0.22882606 0.65864075
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38035653 0.68815227 0.56552716
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37799110 0.94517595 0.59101640
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18816696 0.86185650 0.51944008
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91646832 0.53376071 0.67996962
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78592637 0.20060386 0.55617461
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92597117 0.42660074 0.58573974
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70726922 0.43485178 0.51428135
0.75977405 0.09680554 0.35955799
0.66769846 0.09891939 0.65041142
0.50923003 0.18526082 0.33765173
0.39332928 0.15234891 0.66148688
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84274365 0.71710255 0.58485888
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88720074 0.97764992 0.59367030
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69434550 0.90521869 0.51900830
0.77718976 0.62133064 0.35950764
0.66705019 0.58124223 0.64614501
0.52115536 0.68075125 0.33394709
0.41718753 0.58802672 0.67944253
0.56996731 0.34717605 0.68897115
0.53891162 0.26139777 0.57967899
0.82720146 0.77627010 0.69806429
0.12100694 0.36718296 0.67441441
0.17500745 0.64135581 0.63097107
0.61174682 0.54842628 0.76032470
0.35988495 0.69645504 0.79995637
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
0.61533290 0.22340649 0.55725842
0.08194922 0.01112162 0.61974289
0.76622965 0.85473789 0.69420752
0.15071047 0.27141256 0.67669370
0.13007138 0.60946587 0.66558054
0.70765598 0.53882703 0.77063660
0.44675859 0.64665615 0.80002663
0.34252277 0.69596875 0.75840355
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94621552 0.85313646 14.25616451
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37219119 3.35691814 12.56144503
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.22333014 5.73620815 14.48115692
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38290712 8.16701121 12.63390403
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93903456 1.17906019 14.44840643
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18520493 3.43376779 12.55291173
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96250902 6.38069611 15.22361430
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21300021 8.33152174 12.75373310
9.40517771 3.75685748 15.25762825
5.29376243 2.11060100 15.17568338
5.52395932 5.01774141 16.27241719
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90128836 1.80940816 12.92738586
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51001028 4.24045756 13.93000318
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.94966352 3.96817339 12.01889276
2.61443487 0.67776306 8.34076855
1.48236481 0.66130305 14.94490386
0.14594088 1.40313959 7.86828051
8.74565456 2.22975435 15.43042473
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70631574 6.70557593 13.24898934
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68326624 9.21009691 13.84614309
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83355907 8.39820553 12.16927597
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93036058 5.20113516 15.93011067
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65831805 1.95474821 13.02988079
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02295939 4.15693412 13.72252319
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89185761 4.23733490 12.04841890
7.40348147 0.94330416 8.42360953
6.50626746 0.96390219 15.23763062
4.96210037 1.80524071 7.91039668
3.83272637 1.48453653 15.49710295
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21196380 6.98767672 13.70188669
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64516791 9.52653367 13.90831781
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76592474 8.82074059 12.15916037
7.57318572 6.05444458 8.42242995
6.49995051 5.66381029 15.13767853
5.07830460 6.63345802 7.82360556
4.06520879 5.72992053 15.91776217
5.55394386 3.38299453 16.14099563
5.25132728 2.54714352 13.58053388
8.06051573 7.56422426 16.35402681
1.17913035 3.57794826 15.79996498
1.70532860 6.24957625 14.78218832
5.96105677 5.34404117 17.81264377
3.50683412 6.78648078 18.74112185
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
5.99600068 2.17694433 13.05527194
0.79853942 0.10837262 14.51913811
7.46638690 8.32883952 16.26367163
1.46857105 2.64473084 15.85336346
1.26745715 5.93883047 15.59300791
6.89562632 5.25050300 18.05422766
4.35335866 6.30122446 18.74276788
3.33765148 6.78174221 17.76763568
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 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) : 0.4230185E+04 (-0.2386250E+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 = 45806.82775786
-Hartree energ DENC = -75913.60962941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71373684
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01371344
eigenvalues EBANDS = -1935.79296002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.18510825 eV
energy without entropy = 4230.19882168 energy(sigma->0) = 4230.18967939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661061E+04 (-0.4557834E+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 = 45806.82775786
-Hartree energ DENC = -75913.60962941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71373684
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01308105
eigenvalues EBANDS = -6596.88035319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.87549044 eV
energy without entropy = -430.88857149 energy(sigma->0) = -430.87985079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125423E+03 (-0.5103414E+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 = 45806.82775786
-Hartree energ DENC = -75913.60962941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71373684
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01181141
eigenvalues EBANDS = -7109.42138921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.41779610 eV
energy without entropy = -943.42960751 energy(sigma->0) = -943.42173324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221572E+02 (-0.1217081E+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 = 45806.82775786
-Hartree energ DENC = -75913.60962941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71373684
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01177454
eigenvalues EBANDS = -7121.63707001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63351378 eV
energy without entropy = -955.64528832 energy(sigma->0) = -955.63743863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3957880E+00 (-0.3952584E+00)
number of electron 559.9999771 magnetization
augmentation part 51.8814405 magnetization
Broyden mixing:
rms(total) = 0.81225E+01 rms(broyden)= 0.81169E+01
rms(prec ) = 0.84342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -75913.60962941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71373684
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176725
eigenvalues EBANDS = -7122.03285073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.02930179 eV
energy without entropy = -956.04106903 energy(sigma->0) = -956.03322420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080431E+03 (-0.4711875E+02)
number of electron 559.9999816 magnetization
augmentation part 42.2341994 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= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77218.86627769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.68832476
PAW double counting = 45901.98377913 -45505.33749055
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5769.01110192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.98624160 eV
energy without entropy = -847.99783741 energy(sigma->0) = -847.99010687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4621035E+00 (-0.1435507E+01)
number of electron 559.9999819 magnetization
augmentation part 41.5581840 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77426.77429483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.81234718
PAW double counting = 65534.78465992 -65137.79370253
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5572.10967252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52413810 eV
energy without entropy = -847.53573393 energy(sigma->0) = -847.52800337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3353760E+00 (-0.9578663E-01)
number of electron 559.9999817 magnetization
augmentation part 41.7705594 magnetization
Broyden mixing:
rms(total) = 0.59281E+00 rms(broyden)= 0.59279E+00
rms(prec ) = 0.61007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0866 1.0866 2.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77524.23227903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.79957581
PAW double counting = 75583.26219456 -75186.32407750
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5478.25070061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18876208 eV
energy without entropy = -847.20035791 energy(sigma->0) = -847.19262736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4478427E-01 (-0.4110337E-01)
number of electron 559.9999817 magnetization
augmentation part 41.6962393 magnetization
Broyden mixing:
rms(total) = 0.85657E-01 rms(broyden)= 0.85612E-01
rms(prec ) = 0.96137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
2.5213 1.0374 1.0374 1.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77648.59883412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.71240627
PAW double counting = 83420.33055367 -83023.96296742
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.18166090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14397781 eV
energy without entropy = -847.15557365 energy(sigma->0) = -847.14784309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6662873E-02 (-0.7137965E-02)
number of electron 559.9999818 magnetization
augmentation part 41.6533108 magnetization
Broyden mixing:
rms(total) = 0.59093E-01 rms(broyden)= 0.59064E-01
rms(prec ) = 0.67280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
2.5535 1.6676 1.0279 1.0279 0.6467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77671.67388888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25891261
PAW double counting = 82976.72791665 -82580.32388404
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5336.69622171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15064069 eV
energy without entropy = -847.16223652 energy(sigma->0) = -847.15450596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1225794E-03 (-0.6481273E-03)
number of electron 559.9999818 magnetization
augmentation part 41.6665118 magnetization
Broyden mixing:
rms(total) = 0.33445E-01 rms(broyden)= 0.33442E-01
rms(prec ) = 0.42253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.5037 2.2547 1.0296 1.0296 1.0154 1.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77682.41014429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36397362
PAW double counting = 82765.27835142 -82368.79311446
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5326.14610909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15051811 eV
energy without entropy = -847.16211394 energy(sigma->0) = -847.15438339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1390589E-02 (-0.6942041E-03)
number of electron 559.9999818 magnetization
augmentation part 41.6671943 magnetization
Broyden mixing:
rms(total) = 0.11662E-01 rms(broyden)= 0.11650E-01
rms(prec ) = 0.20734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
2.9576 2.5209 1.1480 1.1480 0.9004 0.9293 0.9293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77699.40290056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50417974
PAW double counting = 82447.53248825 -82050.98054939
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5309.36165143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15190870 eV
energy without entropy = -847.16350453 energy(sigma->0) = -847.15577397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3294094E-02 (-0.4360067E-03)
number of electron 559.9999818 magnetization
augmentation part 41.6722886 magnetization
Broyden mixing:
rms(total) = 0.13373E-01 rms(broyden)= 0.13367E-01
rms(prec ) = 0.17487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
3.1298 2.5420 1.1561 1.1561 1.1459 1.1459 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77712.04855613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57529921
PAW double counting = 82350.60451031 -81954.00418040
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5296.83880046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15520279 eV
energy without entropy = -847.16679863 energy(sigma->0) = -847.15906807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3928562E-02 (-0.2863437E-03)
number of electron 559.9999818 magnetization
augmentation part 41.6717151 magnetization
Broyden mixing:
rms(total) = 0.93163E-02 rms(broyden)= 0.93077E-02
rms(prec ) = 0.12180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
3.4952 2.4367 2.2346 1.1539 1.1539 0.8936 1.0290 1.0223 1.0223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77719.30599215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60100570
PAW double counting = 82399.92289044 -82003.32227420
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5289.61128584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15913135 eV
energy without entropy = -847.17072719 energy(sigma->0) = -847.16299663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4862768E-02 (-0.1276407E-03)
number of electron 559.9999818 magnetization
augmentation part 41.6695129 magnetization
Broyden mixing:
rms(total) = 0.38237E-02 rms(broyden)= 0.38175E-02
rms(prec ) = 0.55153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7131
4.8121 2.7703 2.4857 1.0854 1.0854 1.0843 1.0843 0.9216 0.9216 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77727.96883341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63665630
PAW double counting = 82499.17026712 -82102.57819862
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5280.98041020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16399412 eV
energy without entropy = -847.17558996 energy(sigma->0) = -847.16785940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2139459E-02 (-0.3882470E-04)
number of electron 559.9999818 magnetization
augmentation part 41.6683864 magnetization
Broyden mixing:
rms(total) = 0.37176E-02 rms(broyden)= 0.37164E-02
rms(prec ) = 0.43790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7136
5.3181 2.8296 2.4705 1.0243 1.0243 1.0283 1.0283 1.1915 1.1284 0.9514
0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77731.93450978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64016130
PAW double counting = 82512.71402814 -82116.12549391
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.01684402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16613358 eV
energy without entropy = -847.17772942 energy(sigma->0) = -847.16999886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1032710E-02 (-0.2183344E-04)
number of electron 559.9999818 magnetization
augmentation part 41.6686240 magnetization
Broyden mixing:
rms(total) = 0.25817E-02 rms(broyden)= 0.25798E-02
rms(prec ) = 0.30451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
5.6449 2.8345 2.4575 1.3336 1.3336 1.2629 1.0589 1.0589 0.8668 0.8668
0.9902 0.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77733.01479774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63501550
PAW double counting = 82498.00642067 -82101.41845871
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.93187070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16716629 eV
energy without entropy = -847.17876213 energy(sigma->0) = -847.17103157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.7089387E-03 (-0.2765649E-05)
number of electron 559.9999818 magnetization
augmentation part 41.6688526 magnetization
Broyden mixing:
rms(total) = 0.13941E-02 rms(broyden)= 0.13938E-02
rms(prec ) = 0.17620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8701
6.8713 3.2387 2.5113 2.5113 0.9633 0.9633 1.1805 1.1805 1.0506 1.0506
0.8673 0.9614 0.9614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77733.68828378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63214020
PAW double counting = 82487.81814232 -82091.23106732
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.25533134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16787523 eV
energy without entropy = -847.17947107 energy(sigma->0) = -847.17174051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5663449E-03 (-0.4223544E-05)
number of electron 559.9999818 magnetization
augmentation part 41.6691743 magnetization
Broyden mixing:
rms(total) = 0.73976E-03 rms(broyden)= 0.73900E-03
rms(prec ) = 0.88182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8554
7.1006 3.3944 2.5965 2.4868 1.2417 1.2417 0.9835 0.9835 1.0265 1.0265
0.8646 0.8646 1.0822 1.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77734.41544743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62964599
PAW double counting = 82480.24329605 -82083.65705335
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.52540752
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16844157 eV
energy without entropy = -847.18003741 energy(sigma->0) = -847.17230685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.8989634E-04 (-0.3275081E-05)
number of electron 559.9999818 magnetization
augmentation part 41.6689062 magnetization
Broyden mixing:
rms(total) = 0.69331E-03 rms(broyden)= 0.69213E-03
rms(prec ) = 0.77053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8112
7.3286 3.5003 2.7993 2.4794 1.2649 1.2649 0.9793 0.9793 1.1185 1.1185
0.9188 0.9188 0.9487 0.8076 0.7413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77734.54266026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63233166
PAW double counting = 82482.06562733 -82085.47912605
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.40122885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16853147 eV
energy without entropy = -847.18012731 energy(sigma->0) = -847.17239675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3509350E-04 (-0.3312877E-06)
number of electron 559.9999818 magnetization
augmentation part 41.6690464 magnetization
Broyden mixing:
rms(total) = 0.59753E-03 rms(broyden)= 0.59750E-03
rms(prec ) = 0.64766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8196
7.4323 3.7142 2.8144 2.4467 1.6012 1.2591 1.2591 1.0568 1.0568 0.8602
0.8900 0.8900 0.9792 0.9792 0.9371 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77734.58754502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63212027
PAW double counting = 82481.36315485 -82084.77559142
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.35722993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16856656 eV
energy without entropy = -847.18016240 energy(sigma->0) = -847.17243184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2141076E-04 (-0.2171785E-06)
number of electron 559.9999818 magnetization
augmentation part 41.6690936 magnetization
Broyden mixing:
rms(total) = 0.27624E-03 rms(broyden)= 0.27612E-03
rms(prec ) = 0.31215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
7.8147 4.6528 2.9247 2.4976 2.1971 1.2480 1.2480 0.9813 0.9813 0.9661
0.9661 1.0126 1.0126 1.0221 1.0221 0.8560 0.8560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77734.62950325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63260226
PAW double counting = 82483.57601829 -82086.98787558
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.31635438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16858797 eV
energy without entropy = -847.18018381 energy(sigma->0) = -847.17245325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9256415E-05 (-0.1702599E-06)
number of electron 559.9999818 magnetization
augmentation part 41.6690936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.82775786
-Hartree energ DENC = -77734.68936125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63329868
PAW double counting = 82484.06340134 -82087.47500469
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.25745600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16859723 eV
energy without entropy = -847.18019307 energy(sigma->0) = -847.17246251
--------------------------------------------------------------------------------------------------------
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 -90.2977 2 -90.2923 3 -90.2407 4 -89.9444 5 -90.0501
6 -90.2125 7 -90.4087 8 -90.1719 9 -90.2332 10 -90.2068
11 -89.9152 12 -90.4306 13 -90.1994 14 -90.3569 15 -90.4520
16 -90.2735 17 -91.1891 18 -89.9608 19 -90.3913 20 -90.1841
21 -90.4751 22 -90.2368 23 -90.1644 24 -90.6756 25 -89.9382
26 -90.5800 27 -90.1775 28 -91.2078 29 -90.7890 30 -90.7009
31 -90.5723 32 -75.4299 33 -76.3025 34 -76.1433 35 -75.9921
36 -76.4455 37 -76.1112 38 -76.1351 39 -75.9372 40 -76.0530
41 -76.2206 42 -76.0606 43 -75.6903 44 -76.1876 45 -76.3085
46 -76.1877 47 -76.7534 48 -75.4595 49 -75.9579 50 -76.0944
51 -76.1997 52 -76.4096 53 -76.2065 54 -76.1514 55 -76.2157
56 -76.0398 57 -76.3405 58 -76.0395 59 -76.3579 60 -76.1104
61 -76.0635 62 -76.5242 63 -75.4620 64 -76.5113 65 -76.1257
66 -76.9407 67 -76.5011 68 -76.4258 69 -76.1089 70 -76.6010
71 -76.0631 72 -76.3697 73 -76.0482 74 -76.5501 75 -76.2673
76 -76.7768 77 -76.2839 78 -76.3866 79 -75.4892 80 -76.1064
81 -76.0802 82 -76.5242 83 -76.4819 84 -76.2408 85 -76.1520
86 -76.9491 87 -76.0380 88 -76.5351 89 -76.0299 90 -76.4966
91 -76.1723 92 -76.3335 93 -76.1821 94 -76.2310 95 -76.6189
96 -76.5995 97 -76.3035 98 -76.3993 99 -76.0576 100 -76.5604
101 -74.7863 102 -38.9177 103 -40.6548 104 -38.9532 105 -40.6025
106 -38.9354 107 -40.7072 108 -38.9645 109 -40.6844 110 -40.5011
111 -40.3228 112 -40.5566 113 -40.2933 114 -40.1913 115 -40.8236
116 -38.7076 117 -38.6394
E-fermi : -1.2703 XC(G=0): -6.1521 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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251 -3.2894 2.00000
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254 -3.2128 2.00000
255 -3.1937 2.00000
256 -3.1674 2.00000
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258 -3.1297 2.00000
259 -3.0970 2.00000
260 -3.0789 2.00000
261 -3.0719 2.00000
262 -3.0486 2.00000
263 -3.0242 2.00000
264 -3.0002 2.00000
265 -2.9893 2.00000
266 -2.9759 2.00000
267 -2.9604 2.00000
268 -2.9402 2.00000
269 -2.8623 2.00000
270 -2.8354 2.00000
271 -2.7998 2.00000
272 -2.7409 2.00000
273 -2.7083 2.00000
274 -2.6836 2.00000
275 -2.6494 2.00000
276 -2.5531 2.00000
277 -2.4941 2.00000
278 -2.4489 2.00000
279 -2.4166 2.00000
280 -1.4387 1.99994
281 2.5397 -0.00000
282 3.1410 -0.00000
283 3.6198 -0.00000
284 3.9905 -0.00000
285 4.3706 0.00000
286 4.4691 0.00000
287 4.4990 0.00000
288 4.5617 0.00000
289 4.6023 0.00000
290 4.8032 0.00000
291 4.8348 0.00000
292 5.0717 0.00000
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294 5.1977 0.00000
295 5.2431 0.00000
296 5.2961 0.00000
297 5.3669 0.00000
298 5.3747 0.00000
299 5.4373 0.00000
300 5.4817 0.00000
301 5.5890 0.00000
302 5.6366 0.00000
303 5.7060 0.00000
304 5.7130 0.00000
305 5.8523 0.00000
306 5.9079 0.00000
307 5.9774 0.00000
308 6.0161 0.00000
309 6.0784 0.00000
310 6.1060 0.00000
311 6.1929 0.00000
312 6.2282 0.00000
313 6.2443 0.00000
314 6.2597 0.00000
315 6.3416 0.00000
316 6.3556 0.00000
317 6.3712 0.00000
318 6.4182 0.00000
319 6.4509 0.00000
320 6.5208 0.00000
321 6.5403 0.00000
322 6.5549 0.00000
323 6.5667 0.00000
324 6.5919 0.00000
325 6.6367 0.00000
326 6.6531 0.00000
327 6.6645 0.00000
328 6.7600 0.00000
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330 6.8077 0.00000
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332 6.8436 0.00000
333 6.8615 0.00000
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335 6.8843 0.00000
336 6.9247 0.00000
337 6.9960 0.00000
338 7.0104 0.00000
339 7.0724 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -21.7972 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
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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 57461.20469 57418.99349-69073.55903 -88.36371 430.75072 -163.89788
Hartree 67409.09488 67124.84672-56799.13337 -1.15793 455.80076 -105.60800
E(xc) -2610.79690 -2609.31436 -2610.89427 0.53716 -0.13769 -0.36510
Local ************************117971.55074 91.80026 -904.09612 238.99341
n-local -800.66135 -795.38242 -780.19469 -10.57505 -4.24416 0.08289
augment 335.37712 332.20452 329.46243 1.10788 1.50239 1.91325
Kinetic 10531.44779 10479.66908 10436.78275 14.96681 22.38764 27.40326
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6440655 -24.7456252 -42.3882513 8.3154213 1.9635345 -1.4781633
in kB -13.4282322 -17.8228296 -30.5297835 5.9891126 1.4142193 -1.0646348
external PRESSURE = -20.5936151 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 -.463E-01 -.155E-04 -.109E-03 -.274E-03
0.230E+01 0.782E+01 0.231E+03 -.247E+01 -.761E+01 -.231E+03 0.783E-01 -.258E+00 -.311E+00 -.246E-04 -.644E-04 0.157E-03
0.439E+02 0.563E+02 -.459E+03 -.440E+02 -.573E+02 0.458E+03 0.681E-01 0.103E+01 0.311E+00 0.937E-05 -.308E-03 0.405E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.105E-03 -.308E-04 0.184E-03
0.187E+02 0.397E+00 -.773E+02 -.158E+02 0.102E+01 0.779E+02 -.296E+01 -.889E+00 -.119E+01 -.988E-04 -.736E-04 -.495E-03
0.813E+01 0.286E+00 0.375E+03 -.796E+01 -.105E+00 -.375E+03 -.188E+00 -.169E+00 0.288E+00 -.809E-04 -.283E-04 0.370E-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 0.172E-04 -.719E-05 -.136E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.504E-05 -.639E-04 -.154E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.125E-04 0.795E-05 0.199E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.871E-05 0.736E-04 -.105E-03
-.349E+02 0.378E+02 -.271E+02 0.407E+02 -.406E+02 0.227E+02 -.583E+01 0.287E+01 0.435E+01 -.370E-04 -.350E-04 0.299E-04
0.459E+02 0.543E+02 -.966E+02 -.517E+02 -.589E+02 0.932E+02 0.582E+01 0.462E+01 0.335E+01 -.977E-05 -.113E-03 0.729E-04
0.474E+02 -.759E+02 -.145E+03 -.523E+02 0.825E+02 0.145E+03 0.497E+01 -.660E+01 0.506E+00 -.889E-04 -.205E-04 0.140E-03
-.261E+02 0.752E+02 -.164E+03 0.287E+02 -.830E+02 0.164E+03 -.260E+01 0.773E+01 -.564E+00 0.521E-04 -.678E-04 0.279E-03
0.316E+02 -.279E+01 -.203E+03 -.355E+02 0.243E+00 0.210E+03 0.393E+01 0.253E+01 -.689E+01 0.165E-05 0.583E-04 0.380E-03
-.882E+02 0.735E+01 -.164E+03 0.963E+02 -.803E+01 0.166E+03 -.802E+01 0.716E+00 -.233E+01 -.476E-04 0.773E-04 0.119E-03
-.553E+02 0.249E+02 -.119E+03 0.626E+02 -.290E+02 0.119E+03 -.714E+01 0.406E+01 -.187E+00 -.181E-03 0.974E-04 0.121E-03
0.323E+02 -.223E+02 -.548E+02 -.340E+02 0.225E+02 0.477E+02 0.147E+01 -.347E-01 0.769E+01 -.581E-04 0.681E-04 0.293E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.221E+02 0.101E+03 -.504E-12 0.121E-12 -.242E-12 0.140E+03 0.221E+02 -.101E+03 -.704E-03 0.109E-02 0.248E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.011805 0.081004 0.076024
3.65212 1.18156 7.18930 -0.086130 -0.053368 -0.079981
2.94622 0.85314 14.25616 0.018414 0.012033 0.023742
0.98910 3.84707 3.50002 -0.006827 -0.017935 -0.033780
0.92085 3.69558 10.83033 -0.050686 0.524885 -0.591903
3.43530 3.58730 5.34971 -0.010975 0.011657 -0.084427
3.37219 3.35692 12.56145 -0.008745 -0.079211 -0.110878
1.26609 6.12413 8.94221 -0.112963 -0.245153 0.231983
3.70954 6.05660 7.17783 -0.031408 0.002060 0.035473
3.22333 5.73621 14.48116 0.121821 -0.053908 0.144509
1.11662 8.70475 3.42756 0.001078 -0.009331 -0.041939
0.87078 8.50959 10.85368 0.369829 -0.170397 -0.047230
3.51474 8.46827 5.34655 -0.019931 -0.030781 -0.093943
3.38291 8.16701 12.63390 -0.003372 0.093356 -0.040677
6.09869 1.66134 9.05363 0.033181 -0.040619 -0.229715
8.48284 0.93746 7.21389 0.070750 -0.035323 -0.115047
7.93903 1.17906 14.44841 -0.044107 0.007362 0.030382
5.82459 3.56938 3.47336 0.043775 -0.007822 -0.014570
5.85726 4.11193 10.79327 -0.281906 0.849332 -0.189483
8.26296 3.36034 5.36980 0.008979 0.066575 -0.089183
8.18520 3.43377 12.55291 0.024346 0.003963 0.022765
6.17059 6.58832 9.01652 -0.061325 -0.081988 0.103420
8.54518 5.86533 7.14066 0.072096 0.014473 0.012478
7.96251 6.38070 15.22361 0.034745 0.025176 -0.002051
5.89578 8.44666 3.45139 0.049355 -0.008929 0.001899
5.76001 8.98597 10.84576 0.360310 -0.648290 0.549386
8.36136 8.25931 5.29831 0.010926 0.004141 -0.108396
8.21300 8.33152 12.75373 0.025000 -0.008980 0.011919
9.40518 3.75686 15.25763 -0.019713 0.026129 0.010801
5.29376 2.11060 15.17568 0.024420 -0.041565 -0.028095
5.52396 5.01774 16.27242 -0.688447 0.129950 -0.474041
0.70693 0.14143 2.41478 -0.017028 -0.015041 0.022240
0.80354 0.27316 10.26625 -0.116049 -0.004486 -0.047217
2.94701 2.33916 6.28181 0.005429 0.007893 0.035992
2.90129 1.80941 12.92739 -0.003928 0.019269 -0.015141
1.51405 2.61122 2.51433 0.000618 0.037405 0.011408
1.53129 2.68814 9.71572 -0.030505 -0.172632 -0.068497
4.08418 4.76374 6.26957 0.020893 -0.068220 -0.005715
3.51001 4.24046 13.93000 0.046892 0.020821 0.055040
4.54227 3.00340 4.30632 0.032730 -0.020543 0.011653
4.37915 3.64663 11.25426 -0.510655 -0.675276 1.186084
2.17960 4.23687 4.54798 -0.038049 0.019947 0.020702
1.94966 3.96817 12.01889 0.023958 -0.007621 0.005267
2.61443 0.67776 8.34077 0.028406 -0.005872 -0.015233
1.48236 0.66130 14.94490 -0.007843 0.007370 -0.015247
0.14594 1.40314 7.86828 -0.038034 0.026479 -0.024380
8.74565 2.22975 15.43042 -0.013005 0.012957 0.002014
0.50429 5.06347 2.56386 -0.008826 -0.017512 0.023514
0.70026 5.12930 10.09721 -0.301723 0.185349 -0.502097
3.01379 7.22496 6.27768 -0.012974 0.050434 -0.007319
3.70632 6.70558 13.24899 0.119052 -0.071187 0.085995
1.62502 7.42434 2.49227 0.003300 0.006614 0.024156
1.41301 7.57706 9.64875 -0.034992 0.138682 0.047130
4.11910 9.66193 6.27926 0.020999 -0.024285 0.025537
3.68327 9.21010 13.84614 0.005384 -0.013685 -0.013613
4.65353 7.88023 4.34164 0.015455 0.004211 0.032156
4.29534 8.47306 11.32413 0.112244 -0.066599 0.031069
2.28489 9.10392 4.49575 -0.012152 0.025464 0.034913
1.83356 8.39821 12.16928 0.032463 -0.042626 -0.008829
2.70938 5.61923 8.39061 0.068596 0.020858 -0.070820
0.28934 6.25201 7.65414 -0.015782 0.067002 -0.080716
8.93036 5.20114 15.93011 -0.039926 -0.027390 -0.027186
5.44646 9.61874 2.44216 0.012270 -0.010899 0.014366
5.61774 0.77526 10.33697 0.070655 -0.056135 0.256459
7.97477 1.89250 6.00260 -0.026278 0.024072 0.041210
7.65832 1.95475 13.02988 0.013388 0.022670 -0.011086
6.34807 2.30089 2.53032 -0.009411 0.026145 0.007093
6.42912 3.15709 9.60395 0.088710 -0.052221 0.202097
8.57548 4.32833 6.63677 -0.010806 -0.087031 -0.031713
9.02296 4.15693 13.72252 0.003710 0.009800 -0.007484
9.51132 3.20221 4.34874 0.052531 -0.032279 0.003973
9.23204 3.17467 11.40587 1.077383 -0.338070 -1.729446
6.98899 3.94268 4.55149 -0.044773 0.012996 0.014922
6.89186 4.23733 12.04842 0.014685 0.006563 -0.001692
7.40348 0.94330 8.42361 -0.098115 0.025215 0.085836
6.50627 0.96390 15.23763 -0.008752 0.038602 -0.029477
4.96210 1.80524 7.91040 0.078034 0.018150 0.095203
3.83273 1.48454 15.49710 -0.020078 -0.015196 -0.042182
5.40975 4.75821 2.47045 -0.008028 -0.002297 -0.007777
5.73783 5.63544 10.25661 -0.189439 0.061358 -0.329285
8.05979 6.77225 5.88408 -0.032567 0.040452 0.008395
8.21196 6.98768 13.70189 0.055561 0.031207 -0.038441
6.38818 7.16377 2.51243 0.009068 0.017719 0.014240
6.32809 8.08806 9.62085 -0.012619 0.128052 -0.045060
8.67768 9.19784 6.59030 0.012051 -0.022457 0.021786
8.64517 9.52653 13.90832 0.021207 -0.012364 -0.017923
9.60864 8.12604 4.27782 0.060667 -0.026692 0.023454
9.13650 8.06737 11.37972 -0.710071 0.439637 1.640930
7.09137 8.85605 4.48321 -0.051207 0.036773 0.002946
6.76592 8.82074 12.15916 0.014965 -0.003652 0.000969
7.57319 6.05444 8.42243 -0.024250 -0.005342 -0.000461
6.49995 5.66381 15.13768 0.187642 0.033307 -0.048839
5.07830 6.63346 7.82361 0.012269 0.022451 -0.042172
4.06521 5.72992 15.91776 0.363277 -0.165809 0.155937
5.55394 3.38299 16.14100 0.090427 -0.087916 -0.022919
5.25133 2.54714 13.58053 0.002325 -0.036102 -0.041316
8.06052 7.56422 16.35403 -0.051413 -0.051808 -0.050018
1.17913 3.57795 15.79996 0.037019 -0.007122 0.006561
1.70533 6.24958 14.78219 0.017247 0.072238 0.065146
5.96106 5.34404 17.81264 -0.308892 0.249658 0.008919
3.50683 6.78648 18.74112 -0.031212 -0.057850 -0.764714
1.01464 1.08523 2.51103 0.002867 -0.016372 -0.013283
1.95568 2.89529 1.69761 0.007209 -0.015384 -0.004956
0.94436 5.95778 2.56480 0.010565 0.012133 -0.011733
2.05618 7.67303 1.65822 -0.000114 -0.016194 0.001293
5.78160 0.81113 2.52924 0.002081 -0.015370 -0.027461
6.72430 2.56641 1.67514 0.000101 -0.012016 0.004162
5.78424 5.68039 2.53562 0.012815 0.019660 -0.010656
6.77779 7.41649 1.65929 0.003804 -0.018480 0.005027
5.99600 2.17694 13.05527 0.009457 -0.006522 -0.030062
0.79854 0.10837 14.51914 -0.020640 -0.007113 0.001151
7.46639 8.32884 16.26367 0.029947 -0.023655 0.013372
1.46857 2.64473 15.85336 0.014480 -0.010821 0.007277
1.26746 5.93883 15.59301 0.042296 -0.025074 0.098336
6.89563 5.25050 18.05423 0.038167 0.034187 0.037397
4.35336 6.30122 18.74277 0.161216 -0.018326 0.332815
3.33765 6.78174 17.76764 -0.160671 0.137243 0.556580
-----------------------------------------------------------------------------------
total drift: 0.095764 0.035869 -0.012515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1685972299 eV
energy without entropy= -847.1801930688 energy(sigma->0) = -847.17246251
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.622 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 0.943 0.467 2.028
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.959 0.477 2.060
30 0.627 0.974 0.491 2.092
31 0.623 0.963 0.485 2.070
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 2.984 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.959 0.006 4.202
95 1.232 2.992 0.005 4.229
96 1.244 2.986 0.010 4.240
97 1.244 2.953 0.011 4.207
98 1.245 2.960 0.011 4.215
99 1.243 2.962 0.011 4.216
100 1.238 2.969 0.010 4.217
101 1.254 2.921 0.015 4.190
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 0.158
115 0.151 0.006 0.000 0.158
116 0.156 0.006 0.000 0.162
117 0.153 0.005 0.000 0.159
--------------------------------------------------
tot 108.13 239.29 16.11 363.53
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 935.464
User time (sec): 753.139
System time (sec): 182.325
Elapsed time (sec): 936.813
Maximum memory used (kb): 944284.
Average memory used (kb): N/A
Minor page faults: 299804
Major page faults: 0
Voluntary context switches: 21507