./iterations/neb0_image01_iter45_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 10:41:28
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 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 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.514 0.693- 92 1.63 100 1.64 94 1.64 95 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.383 0.688 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.861 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.844 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.64 10 1.66
95 0.571 0.346 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.579- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.643 0.632- 114 0.97 10 1.63
100 0.609 0.552 0.759- 115 0.97 31 1.64
101 0.363 0.694 0.799- 117 0.97 116 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 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.705 0.539 0.769- 100 0.97
116 0.451 0.645 0.801- 101 0.99
117 0.344 0.695 0.758- 101 0.97
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
0.302109260 0.087432910 0.608384560
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346229950 0.344215540 0.536150640
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332030360 0.588289380 0.618545330
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347760270 0.837624860 0.539411830
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814691800 0.121254850 0.616719170
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840204290 0.352733960 0.535867920
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817906480 0.654754760 0.649581920
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843193930 0.855397070 0.544374390
0.965392090 0.385669000 0.651265500
0.543344110 0.215862650 0.647428680
0.566102960 0.514380950 0.693449330
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297698410 0.185583960 0.551656740
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361116020 0.434888720 0.594754890
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200259670 0.407150050 0.513057560
0.268303470 0.069554680 0.356021960
0.151696020 0.068268440 0.637658090
0.014977020 0.143995640 0.335854020
0.897032720 0.229307550 0.658660940
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383294070 0.688478050 0.566459890
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377874940 0.945187080 0.590973050
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188763760 0.860509250 0.519348760
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917068230 0.533827040 0.679914630
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786143630 0.200948780 0.556157730
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926218160 0.427027000 0.585734430
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707450410 0.435017390 0.514227550
0.759774050 0.096805540 0.359557990
0.667717650 0.098481750 0.650177160
0.509230030 0.185260820 0.337651730
0.393267030 0.152017970 0.661301000
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844284840 0.717452670 0.584719280
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887555500 0.978080190 0.593592280
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694539910 0.905266750 0.518993700
0.777189760 0.621330640 0.359507640
0.668642560 0.580003050 0.645575490
0.521155360 0.680751250 0.333947090
0.418026770 0.587062860 0.679680500
0.571445840 0.346193960 0.688632950
0.538854240 0.260529100 0.579307510
0.826970890 0.775686340 0.697970510
0.121382740 0.366896720 0.674267690
0.177335200 0.643034060 0.632247580
0.609385900 0.551870390 0.759164570
0.363042450 0.693970260 0.798808830
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
0.615836210 0.223411120 0.556948740
0.081341800 0.011289160 0.619711860
0.766790280 0.854736800 0.694391410
0.150877790 0.271065440 0.676624620
0.131158340 0.609183450 0.666285100
0.705289530 0.539205330 0.769482360
0.451355850 0.644897830 0.800993490
0.344077120 0.695382570 0.758366700
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
0.30210926 0.08743291 0.60838456
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34622995 0.34421554 0.53615064
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33203036 0.58828938 0.61854533
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34776027 0.83762486 0.53941183
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81469180 0.12125485 0.61671917
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84020429 0.35273396 0.53586792
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81790648 0.65475476 0.64958192
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84319393 0.85539707 0.54437439
0.96539209 0.38566900 0.65126550
0.54334411 0.21586265 0.64742868
0.56610296 0.51438095 0.69344933
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29769841 0.18558396 0.55165674
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36111602 0.43488872 0.59475489
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20025967 0.40715005 0.51305756
0.26830347 0.06955468 0.35602196
0.15169602 0.06826844 0.63765809
0.01497702 0.14399564 0.33585402
0.89703272 0.22930755 0.65866094
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38329407 0.68847805 0.56645989
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37787494 0.94518708 0.59097305
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18876376 0.86050925 0.51934876
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91706823 0.53382704 0.67991463
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78614363 0.20094878 0.55615773
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92621816 0.42702700 0.58573443
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70745041 0.43501739 0.51422755
0.75977405 0.09680554 0.35955799
0.66771765 0.09848175 0.65017716
0.50923003 0.18526082 0.33765173
0.39326703 0.15201797 0.66130100
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84428484 0.71745267 0.58471928
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88755550 0.97808019 0.59359228
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69453991 0.90526675 0.51899370
0.77718976 0.62133064 0.35950764
0.66864256 0.58000305 0.64557549
0.52115536 0.68075125 0.33394709
0.41802677 0.58706286 0.67968050
0.57144584 0.34619396 0.68863295
0.53885424 0.26052910 0.57930751
0.82697089 0.77568634 0.69797051
0.12138274 0.36689672 0.67426769
0.17733520 0.64303406 0.63224758
0.60938590 0.55187039 0.75916457
0.36304245 0.69397026 0.79880883
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
0.61583621 0.22341112 0.55694874
0.08134180 0.01128916 0.61971186
0.76679028 0.85473680 0.69439141
0.15087779 0.27106544 0.67662462
0.13115834 0.60918345 0.66628510
0.70528953 0.53920533 0.76948236
0.45135585 0.64489783 0.80099349
0.34407712 0.69538257 0.75836670
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94384930 0.85197425 14.25303879
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37377543 3.35414637 12.56076563
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23541008 5.73247997 14.49108206
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38868735 8.16208468 12.63716774
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93861760 1.18154606 14.44829936
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18721947 3.43715258 12.55414215
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96994247 6.38013990 15.21819736
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21635148 8.33526278 12.75342901
9.40708945 3.75808215 15.25763973
5.29451888 2.10343474 15.16775194
5.51628840 5.01229258 16.24590900
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90086857 1.80838949 12.92403757
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51883006 4.23769485 13.93372724
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95139431 3.96740038 12.01974834
2.61443487 0.67776306 8.34076855
1.47817456 0.66522953 14.93884968
0.14594088 1.40313959 7.86828051
8.74097387 2.23444615 15.43089773
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73494007 6.70875043 13.27084104
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68213434 9.21020537 13.84512750
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83937448 8.38507749 12.16713656
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93620629 5.20178150 15.92882238
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66043510 1.95810922 13.02948533
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02536614 4.16108774 13.72239879
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89362318 4.23894865 12.04715849
7.40348147 0.94330416 8.42360953
6.50645445 0.95963769 15.23214245
4.96210037 1.80524071 7.91039668
3.83211979 1.48131175 15.49274821
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22698165 6.99108840 13.69861618
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64862481 9.53072636 13.90648999
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76781914 8.82120890 12.15881833
7.57318572 6.05444458 8.42242995
6.51546707 5.65173532 15.12433600
5.07830460 6.63345802 7.82360556
4.07338662 5.72052837 15.92333726
5.56835113 3.37342473 16.13307239
5.25076815 2.53867892 13.57183097
8.05826898 7.55853592 16.35182976
1.18279226 3.57515905 15.79652768
1.72801094 6.26592965 14.81209399
5.93805121 5.37760168 17.78546461
3.53760181 6.76226828 18.71423765
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
6.00090510 2.17698944 13.04801686
0.79262053 0.11000519 14.51841115
7.47184986 8.32882889 16.26797975
1.47020147 2.64134839 15.85174508
1.27804884 5.93607848 15.60951411
6.87256687 5.25418928 18.02718650
4.39815584 6.28409082 18.76541917
3.35279756 6.77603028 17.76677237
--------------------------------------------------------------------------------------------------------
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 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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 1349
Maximum index for augmentation-charges 1351 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4231583E+04 (-0.2386363E+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 = 45880.92914417
-Hartree energ DENC = -75986.30025045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80809238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00780504
eigenvalues EBANDS = -1935.90628886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.58280859 eV
energy without entropy = 4231.59061363 energy(sigma->0) = 4231.58541027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662287E+04 (-0.4559255E+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 = 45880.92914417
-Hartree energ DENC = -75986.30025045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80809238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01916921
eigenvalues EBANDS = -6598.21977239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.70370069 eV
energy without entropy = -430.72286990 energy(sigma->0) = -430.71009043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127899E+03 (-0.5105793E+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 = 45880.92914417
-Hartree energ DENC = -75986.30025045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80809238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01226741
eigenvalues EBANDS = -7111.00277071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.49360081 eV
energy without entropy = -943.50586822 energy(sigma->0) = -943.49768995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221167E+02 (-0.1216616E+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 = 45880.92914417
-Hartree energ DENC = -75986.30025045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80809238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01218355
eigenvalues EBANDS = -7123.21435287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.70526682 eV
energy without entropy = -955.71745037 energy(sigma->0) = -955.70932800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4012367E+00 (-0.4006852E+00)
number of electron 559.9999900 magnetization
augmentation part 51.8871932 magnetization
Broyden mixing:
rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01
rms(prec ) = 0.84363E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -75986.30025045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80809238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01216228
eigenvalues EBANDS = -7123.61556829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.10650352 eV
energy without entropy = -956.11866580 energy(sigma->0) = -956.11055761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080718E+03 (-0.4710695E+02)
number of electron 559.9999921 magnetization
augmentation part 42.2428599 magnetization
Broyden mixing:
rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77291.44399000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78822741
PAW double counting = 45913.44155839 -45516.80878387
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.66966984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.03474694 eV
energy without entropy = -848.04634275 energy(sigma->0) = -848.03861221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4659954E+00 (-0.1438166E+01)
number of electron 559.9999922 magnetization
augmentation part 41.5640199 magnetization
Broyden mixing:
rms(total) = 0.14619E+01 rms(broyden)= 0.14617E+01
rms(prec ) = 0.14899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77499.55225157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94113151
PAW double counting = 65571.31214757 -65174.34706789
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.58062213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56875151 eV
energy without entropy = -847.58034735 energy(sigma->0) = -847.57261679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3366434E+00 (-0.9557698E-01)
number of electron 559.9999921 magnetization
augmentation part 41.7775328 magnetization
Broyden mixing:
rms(total) = 0.59269E+00 rms(broyden)= 0.59267E+00
rms(prec ) = 0.60996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0865 1.0865 2.5019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77596.63725789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.92193192
PAW double counting = 75625.54578400 -75228.63460330
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.08587380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23210807 eV
energy without entropy = -847.24370391 energy(sigma->0) = -847.23597335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4537258E-01 (-0.4109702E-01)
number of electron 559.9999921 magnetization
augmentation part 41.7028142 magnetization
Broyden mixing:
rms(total) = 0.85736E-01 rms(broyden)= 0.85692E-01
rms(prec ) = 0.96270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
2.5213 1.0376 1.0376 1.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77720.76346473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83617283
PAW double counting = 83468.78654473 -83072.45003305
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.25386627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18673549 eV
energy without entropy = -847.19833134 energy(sigma->0) = -847.19060077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6539358E-02 (-0.7085686E-02)
number of electron 559.9999921 magnetization
augmentation part 41.6596773 magnetization
Broyden mixing:
rms(total) = 0.58946E-01 rms(broyden)= 0.58916E-01
rms(prec ) = 0.67188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
2.5545 1.6685 1.0272 1.0272 0.6525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77743.90770346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38768551
PAW double counting = 83024.91017328 -82628.53722118
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.70412000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19327485 eV
energy without entropy = -847.20487069 energy(sigma->0) = -847.19714013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1794170E-03 (-0.6493347E-03)
number of electron 559.9999921 magnetization
augmentation part 41.6731106 magnetization
Broyden mixing:
rms(total) = 0.33273E-01 rms(broyden)= 0.33270E-01
rms(prec ) = 0.42151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
2.5010 2.2593 1.0303 1.0303 1.0191 1.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77754.61630374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49152969
PAW double counting = 82813.48513600 -82417.03059588
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.18077251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19309543 eV
energy without entropy = -847.20469128 energy(sigma->0) = -847.19696072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1427021E-02 (-0.7049708E-03)
number of electron 559.9999921 magnetization
augmentation part 41.6737564 magnetization
Broyden mixing:
rms(total) = 0.11721E-01 rms(broyden)= 0.11709E-01
rms(prec ) = 0.20791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
2.9580 2.5199 1.1481 1.1481 0.9024 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77771.58842572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63107445
PAW double counting = 82493.26898085 -82096.74767463
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.41638840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19452246 eV
energy without entropy = -847.20611830 energy(sigma->0) = -847.19838774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3388229E-02 (-0.4358601E-03)
number of electron 559.9999921 magnetization
augmentation part 41.6789029 magnetization
Broyden mixing:
rms(total) = 0.13460E-01 rms(broyden)= 0.13454E-01
rms(prec ) = 0.17583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
3.1310 2.5408 1.1496 1.1496 1.1461 1.1461 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77784.12320964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70169205
PAW double counting = 82397.90845056 -82001.33912961
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.00362504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19791068 eV
energy without entropy = -847.20950653 energy(sigma->0) = -847.20177597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3974160E-02 (-0.2825618E-03)
number of electron 559.9999922 magnetization
augmentation part 41.6781853 magnetization
Broyden mixing:
rms(total) = 0.93938E-02 rms(broyden)= 0.93855E-02
rms(prec ) = 0.12269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
3.5015 2.4348 2.2389 1.1410 1.1410 0.8985 1.0280 1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77791.33557520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72763480
PAW double counting = 82446.58912858 -82050.01966533
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.82131871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20188484 eV
energy without entropy = -847.21348069 energy(sigma->0) = -847.20575013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4899639E-02 (-0.1246138E-03)
number of electron 559.9999921 magnetization
augmentation part 41.6761390 magnetization
Broyden mixing:
rms(total) = 0.36667E-02 rms(broyden)= 0.36605E-02
rms(prec ) = 0.54248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
4.8371 2.7753 2.4851 1.0810 1.0810 1.0856 1.0856 0.9227 0.9227 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77799.95291152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76186120
PAW double counting = 82546.61107402 -82150.04964921
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.23506998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20678448 eV
energy without entropy = -847.21838033 energy(sigma->0) = -847.21064976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2194087E-02 (-0.4036297E-04)
number of electron 559.9999921 magnetization
augmentation part 41.6748723 magnetization
Broyden mixing:
rms(total) = 0.36824E-02 rms(broyden)= 0.36811E-02
rms(prec ) = 0.43438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
5.3428 2.8262 2.4707 1.0218 1.0218 1.0254 1.0254 1.2011 1.1147 0.8551
0.9580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77804.01007435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76624086
PAW double counting = 82560.86051432 -82164.30301218
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.18055822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20897857 eV
energy without entropy = -847.22057441 energy(sigma->0) = -847.21284385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1046701E-02 (-0.2015946E-04)
number of electron 559.9999922 magnetization
augmentation part 41.6750583 magnetization
Broyden mixing:
rms(total) = 0.25187E-02 rms(broyden)= 0.25170E-02
rms(prec ) = 0.29855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7273
5.6612 2.8290 2.4582 1.3376 1.3376 1.2618 1.0563 1.0563 0.8720 0.8720
0.9924 0.9924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77805.08827916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76130301
PAW double counting = 82545.50215339 -82148.94523578
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.09787774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21002527 eV
energy without entropy = -847.22162111 energy(sigma->0) = -847.21389055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.7192336E-03 (-0.2752077E-05)
number of electron 559.9999922 magnetization
augmentation part 41.6753058 magnetization
Broyden mixing:
rms(total) = 0.13572E-02 rms(broyden)= 0.13570E-02
rms(prec ) = 0.17265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
6.8955 3.2419 2.5304 2.4869 0.9669 0.9669 1.1799 1.1799 1.0456 1.0456
0.8670 0.9685 0.9685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77805.75989089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75809151
PAW double counting = 82535.11749733 -82138.56138119
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.42297227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21074450 eV
energy without entropy = -847.22234035 energy(sigma->0) = -847.21460979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5582291E-03 (-0.4145380E-05)
number of electron 559.9999922 magnetization
augmentation part 41.6756424 magnetization
Broyden mixing:
rms(total) = 0.73295E-03 rms(broyden)= 0.73222E-03
rms(prec ) = 0.87665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8594
7.1014 3.4113 2.6075 2.4806 1.2457 1.2457 0.9867 0.9867 1.0289 1.0289
0.8686 0.8686 1.0855 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77806.47183246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75545523
PAW double counting = 82527.81802682 -82131.26271592
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.70814740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21130273 eV
energy without entropy = -847.22289858 energy(sigma->0) = -847.21516801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.9285913E-04 (-0.3249349E-05)
number of electron 559.9999921 magnetization
augmentation part 41.6753641 magnetization
Broyden mixing:
rms(total) = 0.68479E-03 rms(broyden)= 0.68362E-03
rms(prec ) = 0.76099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8173
7.3406 3.5343 2.8021 2.4766 1.2601 1.2601 0.9819 0.9819 1.1246 1.1246
0.9199 0.9199 0.9511 0.7907 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77806.60660858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75833388
PAW double counting = 82529.56842057 -82133.01291087
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.57654159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21139559 eV
energy without entropy = -847.22299144 energy(sigma->0) = -847.21526087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3388214E-04 (-0.3298380E-06)
number of electron 559.9999922 magnetization
augmentation part 41.6755095 magnetization
Broyden mixing:
rms(total) = 0.59261E-03 rms(broyden)= 0.59257E-03
rms(prec ) = 0.64165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8228
7.4131 3.7494 2.8150 2.4477 1.6328 1.2568 1.2568 1.0539 1.0539 0.8620
0.8999 0.8999 0.9726 0.9726 0.9389 0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77806.65405580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75806159
PAW double counting = 82528.89271434 -82132.33615078
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.52990983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21142947 eV
energy without entropy = -847.22302532 energy(sigma->0) = -847.21529476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2024726E-04 (-0.2072870E-06)
number of electron 559.9999922 magnetization
augmentation part 41.6755450 magnetization
Broyden mixing:
rms(total) = 0.27728E-03 rms(broyden)= 0.27716E-03
rms(prec ) = 0.31252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9024
7.8254 4.6789 2.9299 2.4955 2.2187 0.9856 0.9856 1.2449 1.2449 0.9680
0.9680 1.0105 1.0105 1.0256 1.0256 0.8617 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77806.69696767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75861870
PAW double counting = 82531.09620005 -82134.53908826
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.48812354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21144972 eV
energy without entropy = -847.22304557 energy(sigma->0) = -847.21531500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8570933E-05 (-0.1633284E-06)
number of electron 559.9999922 magnetization
augmentation part 41.6755450 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.92914417
-Hartree energ DENC = -77806.75910077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75924426
PAW double counting = 82531.58809052 -82135.03070150
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.42690181
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21145829 eV
energy without entropy = -847.22305414 energy(sigma->0) = -847.21532357
--------------------------------------------------------------------------------------------------------
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 -90.3092 2 -90.2985 3 -90.2451 4 -89.9479 5 -90.0642
6 -90.2171 7 -90.4272 8 -90.1766 9 -90.2382 10 -90.2127
11 -89.9187 12 -90.4453 13 -90.2039 14 -90.3748 15 -90.4582
16 -90.2799 17 -91.1951 18 -89.9644 19 -90.3986 20 -90.1887
21 -90.4777 22 -90.2417 23 -90.1691 24 -90.6614 25 -89.9418
26 -90.5868 27 -90.1820 28 -91.2013 29 -90.7874 30 -90.7039
31 -90.5074 32 -75.4329 33 -76.3207 34 -76.1488 35 -76.0021
36 -76.4484 37 -76.1219 38 -76.1400 39 -75.9672 40 -76.0571
41 -76.2325 42 -76.0647 43 -75.7024 44 -76.1954 45 -76.3147
46 -76.1963 47 -76.7611 48 -75.4625 49 -75.9674 50 -76.0990
51 -76.2009 52 -76.4126 53 -76.2049 54 -76.1567 55 -76.2179
56 -76.0438 57 -76.3488 58 -76.0436 59 -76.3598 60 -76.1159
61 -76.0682 62 -76.5097 63 -75.4652 64 -76.5181 65 -76.1311
66 -76.9469 67 -76.5041 68 -76.4314 69 -76.1138 70 -76.6063
71 -76.0671 72 -76.3755 73 -76.0523 74 -76.5517 75 -76.2736
76 -76.7921 77 -76.2901 78 -76.3981 79 -75.4924 80 -76.1110
81 -76.0848 82 -76.5206 83 -76.4849 84 -76.2456 85 -76.1573
86 -76.9562 87 -76.0419 88 -76.5420 89 -76.0339 90 -76.4976
91 -76.1772 92 -76.3049 93 -76.1871 94 -76.2931 95 -76.6161
96 -76.6105 97 -76.2923 98 -76.4037 99 -76.0503 100 -76.4778
101 -74.6922 102 -38.9207 103 -40.6574 104 -38.9562 105 -40.6053
106 -38.9385 107 -40.7099 108 -38.9676 109 -40.6872 110 -40.5064
111 -40.3242 112 -40.5557 113 -40.2962 114 -40.1744 115 -40.7032
116 -38.5010 117 -38.8459
E-fermi : -1.2073 XC(G=0): -6.1504 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.3756 1.99993
281 2.5480 -0.00000
282 3.1385 -0.00000
283 3.6248 -0.00000
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290 4.8101 0.00000
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305 5.8501 0.00000
306 5.9077 0.00000
307 5.9880 0.00000
308 6.0318 0.00000
309 6.0846 0.00000
310 6.1165 0.00000
311 6.1912 0.00000
312 6.2227 0.00000
313 6.2510 0.00000
314 6.2622 0.00000
315 6.3382 0.00000
316 6.3503 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.017 0.073 -0.082 -0.008 -0.032
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0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.017 -0.011 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57543.11764 57484.04901-69146.42605 -99.48131 439.74010 -165.27364
Hartree 67481.83124 67186.78614-56861.73806 -6.97420 465.24055 -108.26551
E(xc) -2610.92619 -2609.43866 -2611.04089 0.53590 -0.15621 -0.35028
Local ************************118106.35494 108.71465 -923.93365 244.19399
n-local -800.15919 -795.32751 -780.80275 -10.87920 -4.09778 -0.16280
augment 335.35030 332.17884 329.60179 1.11498 1.57094 1.88347
Kinetic 10531.00594 10479.30078 10439.31728 15.04447 23.71309 26.77871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3467435 -24.8113165 -41.1365437 8.0753015 2.0770532 -1.1960590
in kB -13.2140886 -17.8701432 -29.6282515 5.8161683 1.4959802 -0.8614515
external PRESSURE = -20.2374944 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
-----------------------------------------------------------------------------------------------
0.487E+01 0.111E+02 0.734E+02 -.440E+01 -.103E+02 -.733E+02 -.451E+00 -.750E+00 -.359E-01 -.236E-04 -.121E-03 -.246E-03
0.234E+01 0.783E+01 0.231E+03 -.250E+01 -.762E+01 -.231E+03 0.766E-01 -.258E+00 -.308E+00 -.160E-04 -.583E-04 0.171E-03
0.449E+02 0.563E+02 -.458E+03 -.448E+02 -.573E+02 0.458E+03 -.184E-01 0.105E+01 0.298E+00 0.799E-05 -.301E-03 0.431E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.960E-04 -.439E-04 0.167E-03
0.183E+02 0.116E-01 -.777E+02 -.154E+02 0.138E+01 0.782E+02 -.286E+01 -.863E+00 -.111E+01 -.102E-03 -.741E-04 -.461E-03
0.814E+01 0.281E+00 0.375E+03 -.797E+01 -.981E-01 -.375E+03 -.188E+00 -.170E+00 0.289E+00 -.729E-04 -.347E-04 0.371E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.190E-04 0.647E-04 -.214E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.197E-04 0.146E-05 -.161E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.275E-05 -.649E-04 -.150E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.123E-04 0.941E-05 0.139E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.703E-05 0.698E-04 -.107E-03
-.351E+02 0.372E+02 -.269E+02 0.410E+02 -.400E+02 0.226E+02 -.586E+01 0.280E+01 0.433E+01 -.229E-04 -.437E-04 0.289E-04
0.457E+02 0.544E+02 -.970E+02 -.515E+02 -.590E+02 0.937E+02 0.582E+01 0.463E+01 0.330E+01 -.129E-04 -.111E-03 0.767E-04
0.467E+02 -.765E+02 -.146E+03 -.516E+02 0.832E+02 0.146E+03 0.493E+01 -.667E+01 0.450E+00 -.894E-04 -.124E-04 0.138E-03
-.259E+02 0.752E+02 -.164E+03 0.285E+02 -.830E+02 0.164E+03 -.258E+01 0.774E+01 -.579E+00 0.465E-04 -.612E-04 0.276E-03
0.327E+02 -.121E+01 -.203E+03 -.367E+02 -.148E+01 0.209E+03 0.401E+01 0.267E+01 -.676E+01 -.457E-05 0.547E-04 0.375E-03
-.878E+02 0.974E+01 -.165E+03 0.956E+02 -.106E+02 0.167E+03 -.789E+01 0.941E+00 -.230E+01 -.438E-04 0.770E-04 0.124E-03
-.543E+02 0.233E+02 -.124E+03 0.609E+02 -.268E+02 0.124E+03 -.693E+01 0.382E+01 -.635E+00 -.164E-03 0.874E-04 0.118E-03
0.347E+02 -.242E+02 -.533E+02 -.366E+02 0.244E+02 0.446E+02 0.182E+01 -.224E+00 0.831E+01 -.631E-04 0.693E-04 0.280E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.190E+02 0.102E+03 -.291E-12 -.274E-12 0.298E-12 0.139E+03 0.190E+02 -.102E+03 -.566E-03 0.905E-03 0.258E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.017470 0.086150 0.066140
3.65212 1.18156 7.18930 -0.084750 -0.053253 -0.083085
2.94385 0.85197 14.25304 -0.004748 0.010054 0.002657
0.98910 3.84707 3.50002 -0.006864 -0.017716 -0.035855
0.92085 3.69558 10.83033 -0.023490 0.530987 -0.559520
3.43530 3.58730 5.34971 -0.010866 0.012435 -0.086411
3.37378 3.35415 12.56077 0.005659 -0.020223 -0.050354
1.26609 6.12413 8.94221 -0.111350 -0.231726 0.230511
3.70954 6.05660 7.17783 -0.031221 0.002627 0.034464
3.23541 5.73248 14.49108 -0.015143 0.039337 0.036677
1.11662 8.70475 3.42756 0.001009 -0.009274 -0.043833
0.87078 8.50959 10.85368 0.428698 -0.221769 -0.011712
3.51474 8.46827 5.34655 -0.020175 -0.031365 -0.095618
3.38869 8.16208 12.63717 0.013273 0.012988 -0.016238
6.09869 1.66134 9.05363 0.033858 -0.039667 -0.230414
8.48284 0.93746 7.21389 0.067450 -0.036504 -0.118096
7.93862 1.18155 14.44830 0.006250 -0.004785 -0.009429
5.82459 3.56938 3.47336 0.043852 -0.007759 -0.016413
5.85726 4.11193 10.79327 -0.261722 0.856133 -0.187340
8.26296 3.36034 5.36980 0.008943 0.067588 -0.091082
8.18722 3.43715 12.55414 0.007997 0.009579 -0.002572
6.17059 6.58832 9.01652 -0.061020 -0.082011 0.103947
8.54518 5.86533 7.14066 0.072085 0.014860 0.011838
7.96994 6.38014 15.21820 0.018511 0.005911 0.006172
5.89578 8.44666 3.45139 0.049346 -0.008911 0.000168
5.76001 8.98597 10.84576 0.384577 -0.651226 0.561383
8.36136 8.25931 5.29831 0.010818 0.003687 -0.110323
8.21635 8.33526 12.75343 0.008764 -0.013795 0.011219
9.40709 3.75808 15.25764 -0.000138 0.020604 0.007755
5.29452 2.10343 15.16775 0.008120 -0.020274 -0.008134
5.51629 5.01229 16.24591 -0.122572 0.015344 -0.136000
0.70693 0.14143 2.41478 -0.016995 -0.015181 0.022926
0.80354 0.27316 10.26625 -0.108367 -0.016497 -0.019160
2.94701 2.33916 6.28181 0.005172 0.007091 0.037314
2.90087 1.80839 12.92404 -0.019115 -0.003708 -0.002812
1.51405 2.61122 2.51433 0.000537 0.037676 0.012121
1.53129 2.68814 9.71572 -0.030125 -0.171923 -0.065428
4.08418 4.76374 6.26957 0.020800 -0.068162 -0.005179
3.51883 4.23769 13.93373 -0.008415 -0.002292 -0.020008
4.54227 3.00340 4.30632 0.032211 -0.020566 0.012565
4.37915 3.64663 11.25426 -0.494146 -0.667631 1.166554
2.17960 4.23687 4.54798 -0.037578 0.019858 0.021659
1.95139 3.96740 12.01975 0.001027 0.006142 -0.005668
2.61443 0.67776 8.34077 0.025393 -0.005529 -0.012245
1.47817 0.66523 14.93885 -0.000705 0.001164 -0.007206
0.14594 1.40314 7.86828 -0.035275 0.025707 -0.019525
8.74097 2.23445 15.43090 0.000972 -0.002010 0.008893
0.50429 5.06347 2.56386 -0.008789 -0.017671 0.024267
0.70026 5.12930 10.09721 -0.297859 0.178148 -0.493103
3.01379 7.22496 6.27768 -0.012962 0.050315 -0.006786
3.73494 6.70875 13.27084 0.014782 0.001569 -0.019853
1.62502 7.42434 2.49227 0.003276 0.006902 0.024798
1.41301 7.57706 9.64875 -0.042909 0.134761 0.026352
4.11910 9.66193 6.27926 0.020767 -0.023333 0.026737
3.68213 9.21021 13.84513 0.002022 0.008891 0.000093
4.65353 7.88023 4.34164 0.015044 0.004359 0.032957
4.29534 8.47306 11.32413 0.129574 -0.086223 0.044615
2.28489 9.10392 4.49575 -0.011714 0.025629 0.035829
1.83937 8.38508 12.16714 -0.012133 -0.041897 -0.021272
2.70938 5.61923 8.39061 0.068525 0.019407 -0.070007
0.28934 6.25201 7.65414 -0.016563 0.065037 -0.080972
8.93621 5.20178 15.92882 -0.003588 -0.001630 -0.002887
5.44646 9.61874 2.44216 0.012239 -0.011018 0.014996
5.61774 0.77526 10.33697 0.068430 -0.056910 0.257111
7.97477 1.89250 6.00260 -0.025798 0.023388 0.042500
7.66044 1.95811 13.02949 0.004754 0.008633 0.006500
6.34807 2.30089 2.53032 -0.009564 0.026438 0.007712
6.42912 3.15709 9.60395 0.086464 -0.053909 0.201875
8.57548 4.32833 6.63677 -0.010831 -0.087279 -0.031299
9.02537 4.16109 13.72240 0.018518 -0.004595 -0.012063
9.51132 3.20221 4.34874 0.051985 -0.032464 0.004942
9.23204 3.17467 11.40587 1.097465 -0.330666 -1.731232
6.98899 3.94268 4.55149 -0.044384 0.012912 0.015734
6.89362 4.23895 12.04716 0.001289 0.005005 0.001133
7.40348 0.94330 8.42361 -0.097542 0.025297 0.086132
6.50645 0.95964 15.23214 -0.010344 -0.009842 -0.017331
4.96210 1.80524 7.91040 0.077593 0.017998 0.095675
3.83212 1.48131 15.49275 0.007324 0.021017 -0.027941
5.40975 4.75821 2.47045 -0.008085 -0.002439 -0.007306
5.73783 5.63544 10.25661 -0.194972 0.062318 -0.331248
8.05979 6.77225 5.88408 -0.032544 0.040468 0.008829
8.22698 6.99109 13.69862 0.022556 -0.000147 0.010268
6.38818 7.16377 2.51243 0.008894 0.017995 0.014809
6.32809 8.08806 9.62085 -0.012966 0.128404 -0.046148
8.67768 9.19784 6.59030 0.012398 -0.021165 0.023063
8.64862 9.53073 13.90649 0.014979 0.002173 -0.007950
9.60864 8.12604 4.27782 0.060181 -0.026618 0.024325
9.13650 8.06737 11.37972 -0.656345 0.470300 1.598146
7.09137 8.85605 4.48321 -0.050779 0.036900 0.003811
6.76782 8.82121 12.15882 0.005404 0.001550 0.001431
7.57319 6.05444 8.42243 -0.024347 -0.005375 -0.000359
6.51547 5.65174 15.12434 0.012914 -0.014479 -0.074369
5.07830 6.63346 7.82361 0.012031 0.022505 -0.042260
4.07339 5.72053 15.92334 0.049337 -0.042056 -0.039051
5.56835 3.37342 16.13307 0.043215 0.021046 -0.027321
5.25077 2.53868 13.57183 -0.009201 -0.042134 -0.024091
8.05827 7.55854 16.35183 -0.013988 -0.028254 -0.021354
1.18279 3.57516 15.79653 0.011547 -0.000921 -0.004003
1.72801 6.26593 14.81209 -0.021197 0.026572 0.002096
5.93805 5.37760 17.78546 -0.015337 0.097733 0.027340
3.53760 6.76227 18.71424 0.357438 -0.138700 0.605674
1.01464 1.08523 2.51103 0.002828 -0.016235 -0.013544
1.95568 2.89529 1.69761 0.007094 -0.015322 -0.005350
0.94436 5.95778 2.56480 0.010503 0.012218 -0.011993
2.05618 7.67303 1.65822 -0.000227 -0.016160 0.000981
5.78160 0.81113 2.52924 0.002065 -0.015240 -0.027707
6.72430 2.56641 1.67514 0.000121 -0.011976 0.003806
5.78424 5.68039 2.53562 0.012817 0.019796 -0.010829
6.77779 7.41649 1.65929 0.003856 -0.018432 0.004697
6.00091 2.17699 13.04802 0.006048 -0.009412 -0.027960
0.79262 0.11001 14.51841 -0.010684 -0.004832 -0.001522
7.47185 8.32883 16.26798 0.006532 -0.019801 -0.002176
1.47020 2.64135 15.85175 0.009522 -0.008277 0.003226
1.27805 5.93608 15.60951 0.069183 -0.016587 0.069617
6.87257 5.25419 18.02719 -0.095940 0.043530 0.044860
4.39816 6.28409 18.76542 -0.385540 0.248385 -0.068502
3.35280 6.77603 17.76677 -0.052388 -0.017770 -0.392449
-----------------------------------------------------------------------------------
total drift: 0.100095 0.027607 -0.007332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2114582925 eV
energy without entropy= -847.2230541366 energy(sigma->0) = -847.21532357
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.969 0.491 2.083
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.512 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.942
29 0.624 0.959 0.477 2.061
30 0.627 0.974 0.492 2.093
31 0.625 0.970 0.491 2.085
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.228
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.197
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 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 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 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.969 0.006 4.213
95 1.233 2.989 0.005 4.227
96 1.244 2.986 0.010 4.240
97 1.243 2.955 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.243 2.963 0.011 4.216
100 1.240 2.964 0.010 4.214
101 1.249 2.935 0.015 4.200
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.152 0.005 0.000 0.158
117 0.159 0.006 0.000 0.166
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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): 966.711
User time (sec): 784.256
System time (sec): 182.456
Elapsed time (sec): 968.544
Maximum memory used (kb): 940476.
Average memory used (kb): N/A
Minor page faults: 281473
Major page faults: 0
Voluntary context switches: 21214