./iterations/neb0_image01_iter25_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 03:48:56
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 1.64 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 0.331 0.588 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 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 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 0.566 0.515 0.694- 92 1.63 100 1.64 95 1.64 94 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 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 1.64
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 0.381 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 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 0.534 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- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.588 0.680- 31 1.65 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 0.642 0.631- 114 0.97 10 1.63
100 0.611 0.549 0.760- 115 0.98 31 1.64
101 0.360 0.696 0.799- 117 0.95 116 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 0.615 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 0.770- 100 0.98
116 0.448 0.646 0.800- 101 0.99
117 0.343 0.696 0.759- 101 0.95
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
0.302354510 0.087539350 0.608507570
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346069410 0.344403670 0.536133900
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331251740 0.588452490 0.618254110
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347187320 0.838225520 0.539263340
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814642710 0.121017520 0.616739390
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840040300 0.352413080 0.535831580
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817187500 0.654851660 0.649773240
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842902850 0.855032410 0.544391250
0.965229730 0.385608890 0.651262850
0.543274090 0.216555210 0.647742110
0.566292720 0.515008140 0.694293690
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297787430 0.185726680 0.551775780
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360334320 0.435118180 0.594640880
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200114170 0.407191380 0.513032280
0.268303470 0.069554680 0.356021960
0.152047500 0.067927920 0.637896260
0.014977020 0.143995640 0.335854020
0.897447340 0.228892580 0.658642680
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.380734480 0.688121990 0.565667740
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377977160 0.945140430 0.591004680
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188255910 0.861752310 0.519440540
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916444200 0.533798480 0.679959130
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785947200 0.200666050 0.556160470
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925956680 0.426661520 0.585745780
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707304510 0.434883380 0.514277050
0.759774050 0.096805540 0.359557990
0.667649880 0.098944160 0.650379440
0.509230030 0.185260820 0.337651730
0.393330930 0.152252060 0.661457700
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842905750 0.717181160 0.584850960
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887263140 0.977643620 0.593645850
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694382930 0.905225580 0.519015200
0.777189760 0.621330640 0.359507640
0.667471310 0.581195430 0.646121070
0.521155360 0.680751250 0.333947090
0.417926660 0.587638350 0.679664870
0.570056070 0.347002080 0.688912510
0.538950180 0.261305140 0.579666100
0.827117080 0.776155250 0.698018590
0.121082590 0.367133960 0.674399440
0.175369900 0.641552490 0.631137650
0.611060660 0.548924310 0.760213960
0.359632510 0.696293070 0.799003530
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
0.615367480 0.223445820 0.557232500
0.081868340 0.011139660 0.619737000
0.766341960 0.854717610 0.694240060
0.150736350 0.271369190 0.676684620
0.130072650 0.609463950 0.665640340
0.707684310 0.538771160 0.770433900
0.447813200 0.646112480 0.800145350
0.343129890 0.695875580 0.759113250
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
0.30235451 0.08753935 0.60850757
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34606941 0.34440367 0.53613390
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33125174 0.58845249 0.61825411
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34718732 0.83822552 0.53926334
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81464271 0.12101752 0.61673939
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84004030 0.35241308 0.53583158
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81718750 0.65485166 0.64977324
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84290285 0.85503241 0.54439125
0.96522973 0.38560889 0.65126285
0.54327409 0.21655521 0.64774211
0.56629272 0.51500814 0.69429369
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29778743 0.18572668 0.55177578
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36033432 0.43511818 0.59464088
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20011417 0.40719138 0.51303228
0.26830347 0.06955468 0.35602196
0.15204750 0.06792792 0.63789626
0.01497702 0.14399564 0.33585402
0.89744734 0.22889258 0.65864268
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38073448 0.68812199 0.56566774
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37797716 0.94514043 0.59100468
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18825591 0.86175231 0.51944054
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91644420 0.53379848 0.67995913
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78594720 0.20066605 0.55616047
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92595668 0.42666152 0.58574578
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70730451 0.43488338 0.51427705
0.75977405 0.09680554 0.35955799
0.66764988 0.09894416 0.65037944
0.50923003 0.18526082 0.33765173
0.39333093 0.15225206 0.66145770
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84290575 0.71718116 0.58485096
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88726314 0.97764362 0.59364585
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69438293 0.90522558 0.51901520
0.77718976 0.62133064 0.35950764
0.66747131 0.58119543 0.64612107
0.52115536 0.68075125 0.33394709
0.41792666 0.58763835 0.67966487
0.57005607 0.34700208 0.68891251
0.53895018 0.26130514 0.57966610
0.82711708 0.77615525 0.69801859
0.12108259 0.36713396 0.67439944
0.17536990 0.64155249 0.63113765
0.61106066 0.54892431 0.76021396
0.35963251 0.69629307 0.79900353
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
0.61536748 0.22344582 0.55723250
0.08186834 0.01113966 0.61973700
0.76634196 0.85471761 0.69424006
0.15073635 0.27136919 0.67668462
0.13007265 0.60946395 0.66564034
0.70768431 0.53877116 0.77043390
0.44781320 0.64611248 0.80014535
0.34312989 0.69587558 0.75911325
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94623910 0.85301144 14.25592063
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37221107 3.35597957 12.56037345
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.22782296 5.73406937 14.48425945
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38310435 8.16793770 12.63368897
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93813925 1.17923344 14.44877307
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18562150 3.43402582 12.55329079
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96293650 6.38108413 15.22267954
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21351510 8.33170941 12.75382400
9.40550736 3.75749642 15.25757765
5.29383658 2.11018326 15.17509488
5.51813748 5.01840412 16.26569040
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90173601 1.80978020 12.92682641
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51121292 4.23993078 13.93105625
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.94997651 3.96780311 12.01915609
2.61443487 0.67776306 8.34076855
1.48159950 0.66191139 14.94442945
0.14594088 1.40313959 7.86828051
8.74501406 2.23040255 15.43046994
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70999861 6.70528087 13.25228280
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68313040 9.20975079 13.84586852
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83442583 8.39719027 12.16928675
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93012555 5.20150320 15.92986491
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65852102 1.95535420 13.02954952
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02281820 4.15752638 13.72266470
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89220148 4.23764282 12.04831816
7.40348147 0.94330416 8.42360953
6.50579408 0.96414356 15.23688140
4.96210037 1.80524071 7.91039668
3.83274245 1.48359279 15.49641933
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21354336 6.98844272 13.70170114
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64577596 9.52647228 13.90774501
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76628947 8.82080772 12.15932202
7.57318572 6.05444458 8.42242995
6.50405404 5.66335425 15.13711767
5.07830460 6.63345802 7.82360556
4.07241111 5.72613613 15.92297108
5.55480876 3.38129931 16.13962183
5.25170302 2.54624090 13.58023190
8.05969350 7.56310513 16.35295616
1.17986750 3.57747079 15.79961427
1.70886042 6.25149276 14.78609090
5.95437061 5.34889413 17.81004939
3.50437426 6.78490249 18.71879902
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
5.99633764 2.17732757 13.05466470
0.79775130 0.10854841 14.51900012
7.46748129 8.32864190 16.26443397
1.46882323 2.64430823 15.85315074
1.26746952 5.93881176 15.59440888
6.89590238 5.24995859 18.04947887
4.36363512 6.29592676 18.74554921
3.34356745 6.78083433 17.78426230
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4230933E+04 (-0.2386350E+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 = 45825.08891866
-Hartree energ DENC = -75930.44492993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77456970
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01244781
eigenvalues EBANDS = -1936.53337778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.93264924 eV
energy without entropy = 4230.94509704 energy(sigma->0) = 4230.93679851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661826E+04 (-0.4558645E+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 = 45825.08891866
-Hartree energ DENC = -75930.44492993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77456970
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01358090
eigenvalues EBANDS = -6598.38546424
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.89340851 eV
energy without entropy = -430.90698941 energy(sigma->0) = -430.89793548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125922E+03 (-0.5103933E+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 = 45825.08891866
-Hartree energ DENC = -75930.44492993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77456970
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01438049
eigenvalues EBANDS = -7110.97847788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.48562257 eV
energy without entropy = -943.50000306 energy(sigma->0) = -943.49041606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220470E+02 (-0.1215925E+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 = 45825.08891866
-Hartree energ DENC = -75930.44492993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77456970
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01410929
eigenvalues EBANDS = -7123.18290207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69031795 eV
energy without entropy = -955.70442724 energy(sigma->0) = -955.69502105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4015514E+00 (-0.4010106E+00)
number of electron 559.9999763 magnetization
augmentation part 51.8889790 magnetization
Broyden mixing:
rms(total) = 0.81244E+01 rms(broyden)= 0.81188E+01
rms(prec ) = 0.84361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -75930.44492993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77456970
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01402857
eigenvalues EBANDS = -7123.58437272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.09186933 eV
energy without entropy = -956.10589790 energy(sigma->0) = -956.09654552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081015E+03 (-0.4712426E+02)
number of electron 559.9999811 magnetization
augmentation part 42.2432496 magnetization
Broyden mixing:
rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77236.41776320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76980388
PAW double counting = 45908.56090199 -45511.92679964
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5769.79419001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.99036149 eV
energy without entropy = -848.00195734 energy(sigma->0) = -847.99422677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4662278E+00 (-0.1440575E+01)
number of electron 559.9999814 magnetization
augmentation part 41.5646347 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.2787 1.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77444.59325765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92142914
PAW double counting = 65560.51905238 -65163.54924619
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5572.63979680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52413364 eV
energy without entropy = -847.53572948 energy(sigma->0) = -847.52799892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3360059E+00 (-0.9604112E-01)
number of electron 559.9999812 magnetization
augmentation part 41.7781184 magnetization
Broyden mixing:
rms(total) = 0.59328E+00 rms(broyden)= 0.59327E+00
rms(prec ) = 0.61056E+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 = 45825.08891866
-Hartree energ DENC = -77541.66632503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.89833287
PAW double counting = 75600.98636871 -75204.07097223
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.15321755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18812774 eV
energy without entropy = -847.19972358 energy(sigma->0) = -847.19199302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4557683E-01 (-0.4114353E-01)
number of electron 559.9999812 magnetization
augmentation part 41.7029483 magnetization
Broyden mixing:
rms(total) = 0.85712E-01 rms(broyden)= 0.85668E-01
rms(prec ) = 0.96196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.5202 1.0380 1.0380 1.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77666.07959777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82457106
PAW double counting = 83448.80192437 -83052.46001620
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.04711785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14255092 eV
energy without entropy = -847.15414676 energy(sigma->0) = -847.14641620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6592918E-02 (-0.7133091E-02)
number of electron 559.9999813 magnetization
augmentation part 41.6598053 magnetization
Broyden mixing:
rms(total) = 0.58920E-01 rms(broyden)= 0.58890E-01
rms(prec ) = 0.67119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
2.5538 1.6725 1.0279 1.0279 0.6487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77689.18827396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37061770
PAW double counting = 82997.82004136 -82601.44018990
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5337.52902452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14914383 eV
energy without entropy = -847.16073967 energy(sigma->0) = -847.15300911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1488807E-03 (-0.6459094E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6733587 magnetization
Broyden mixing:
rms(total) = 0.33368E-01 rms(broyden)= 0.33365E-01
rms(prec ) = 0.42190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
2.5008 2.2572 1.0313 1.0313 1.0178 1.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77699.85953870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47457436
PAW double counting = 82789.02335487 -82392.56198795
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.04308303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14899495 eV
energy without entropy = -847.16059079 energy(sigma->0) = -847.15286023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1429981E-02 (-0.7049092E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6739863 magnetization
Broyden mixing:
rms(total) = 0.11716E-01 rms(broyden)= 0.11703E-01
rms(prec ) = 0.20757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
2.9518 2.5200 1.1470 1.1470 0.9004 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77716.82681907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61427122
PAW double counting = 82470.72800246 -82074.20006518
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.28349985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15042493 eV
energy without entropy = -847.16202077 energy(sigma->0) = -847.15429021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3307221E-02 (-0.4280150E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6791564 magnetization
Broyden mixing:
rms(total) = 0.13383E-01 rms(broyden)= 0.13377E-01
rms(prec ) = 0.17533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
3.1234 2.5409 1.1572 1.1572 1.1430 1.1430 0.8863 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77729.30318748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68439263
PAW double counting = 82375.36591584 -81978.78977021
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.92876844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15373216 eV
energy without entropy = -847.16532800 energy(sigma->0) = -847.15759744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3956198E-02 (-0.2875799E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6784677 magnetization
Broyden mixing:
rms(total) = 0.93433E-02 rms(broyden)= 0.93347E-02
rms(prec ) = 0.12229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6066
3.5208 2.4229 2.2659 1.1418 1.1418 0.9002 1.0268 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77736.58040017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71059012
PAW double counting = 82424.08924068 -82027.51265233
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.68215214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15768835 eV
energy without entropy = -847.16928419 energy(sigma->0) = -847.16155363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4904837E-02 (-0.1276915E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6764819 magnetization
Broyden mixing:
rms(total) = 0.37507E-02 rms(broyden)= 0.37445E-02
rms(prec ) = 0.54613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7108
4.7971 2.7714 2.4848 1.0800 1.0800 1.0850 1.0850 0.9199 0.9199 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77745.31248230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74537074
PAW double counting = 82523.15840640 -82126.58949821
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.98207531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16259319 eV
energy without entropy = -847.17418903 energy(sigma->0) = -847.16645847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2144362E-02 (-0.3967349E-04)
number of electron 559.9999812 magnetization
augmentation part 41.6752146 magnetization
Broyden mixing:
rms(total) = 0.36538E-02 rms(broyden)= 0.36525E-02
rms(prec ) = 0.43283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7080
5.3092 2.8214 2.4717 1.0090 1.0090 1.1432 1.1432 1.0306 1.0306 0.8595
0.9609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77749.23526745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74925391
PAW double counting = 82536.60897398 -82140.04409173
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.06129174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16473755 eV
energy without entropy = -847.17633339 energy(sigma->0) = -847.16860283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1032562E-02 (-0.1926180E-04)
number of electron 559.9999812 magnetization
augmentation part 41.6754061 magnetization
Broyden mixing:
rms(total) = 0.24658E-02 rms(broyden)= 0.24641E-02
rms(prec ) = 0.29431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7298
5.6469 2.8261 2.4585 1.3685 1.3685 1.2455 1.0581 1.0581 0.8755 0.8755
0.9880 0.9880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77750.34594333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74464352
PAW double counting = 82522.38169605 -82125.81741944
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.94643241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16577012 eV
energy without entropy = -847.17736596 energy(sigma->0) = -847.16963540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7364452E-03 (-0.2657252E-05)
number of electron 559.9999812 magnetization
augmentation part 41.6756354 magnetization
Broyden mixing:
rms(total) = 0.13597E-02 rms(broyden)= 0.13595E-02
rms(prec ) = 0.17290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8689
6.8726 3.2328 2.5259 2.4734 0.9628 0.9628 1.1850 1.1850 1.0433 1.0433
0.8699 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77751.03519786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74136093
PAW double counting = 82511.97558288 -82115.41218537
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.25375263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16650656 eV
energy without entropy = -847.17810240 energy(sigma->0) = -847.17037184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5496558E-03 (-0.3826954E-05)
number of electron 559.9999812 magnetization
augmentation part 41.6759678 magnetization
Broyden mixing:
rms(total) = 0.74382E-03 rms(broyden)= 0.74318E-03
rms(prec ) = 0.89048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
7.1025 3.3944 2.6139 2.4779 1.2682 1.2682 0.9863 0.9863 1.0304 1.0304
0.8718 0.8718 1.0830 1.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77751.74946814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73877506
PAW double counting = 82504.92860861 -82108.36602708
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.53663015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16705622 eV
energy without entropy = -847.17865206 energy(sigma->0) = -847.17092150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.9820254E-04 (-0.3450638E-05)
number of electron 559.9999812 magnetization
augmentation part 41.6757064 magnetization
Broyden mixing:
rms(total) = 0.70545E-03 rms(broyden)= 0.70422E-03
rms(prec ) = 0.77991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8196
7.3540 3.5144 2.8057 2.4765 1.2778 1.2778 0.9835 0.9835 1.1180 1.1180
0.9505 0.8924 0.8924 0.8248 0.8248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77751.88788809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74168165
PAW double counting = 82506.22716200 -82109.66434999
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.40144548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16715442 eV
energy without entropy = -847.17875026 energy(sigma->0) = -847.17101970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3199290E-04 (-0.3588192E-06)
number of electron 559.9999812 magnetization
augmentation part 41.6758581 magnetization
Broyden mixing:
rms(total) = 0.60729E-03 rms(broyden)= 0.60725E-03
rms(prec ) = 0.65541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8177
7.3992 3.7031 2.8224 2.4530 1.4465 1.3366 1.3366 1.0580 1.0580 0.8572
0.8961 0.8961 0.9760 0.9760 0.9342 0.9342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77751.93513505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74133488
PAW double counting = 82505.52185378 -82108.95800872
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.35491679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16718641 eV
energy without entropy = -847.17878225 energy(sigma->0) = -847.17105169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1940335E-04 (-0.2093166E-06)
number of electron 559.9999812 magnetization
augmentation part 41.6758838 magnetization
Broyden mixing:
rms(total) = 0.28762E-03 rms(broyden)= 0.28750E-03
rms(prec ) = 0.32278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9010
7.8510 4.6530 2.9267 2.4906 2.1595 1.2779 1.2779 1.0030 1.0030 1.0217
1.0217 0.8702 0.8702 0.9895 0.9895 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77751.97188917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74189330
PAW double counting = 82507.50467620 -82110.94032438
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.31924725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16720582 eV
energy without entropy = -847.17880166 energy(sigma->0) = -847.17107110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9047682E-05 (-0.1614968E-06)
number of electron 559.9999812 magnetization
augmentation part 41.6758838 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45825.08891866
-Hartree energ DENC = -77752.03358810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74246432
PAW double counting = 82508.11037475 -82111.54572597
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.25842536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16721486 eV
energy without entropy = -847.17881070 energy(sigma->0) = -847.17108014
--------------------------------------------------------------------------------------------------------
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 -90.3019 2 -90.2957 3 -90.2438 4 -89.9472 5 -90.0550
6 -90.2155 7 -90.4170 8 -90.1754 9 -90.2364 10 -90.2272
11 -89.9181 12 -90.4361 13 -90.2025 14 -90.3612 15 -90.4550
16 -90.2767 17 -91.1886 18 -89.9637 19 -90.3945 20 -90.1871
21 -90.4720 22 -90.2396 23 -90.1674 24 -90.6564 25 -89.9411
26 -90.5834 27 -90.1805 28 -91.2015 29 -90.7843 30 -90.6905
31 -90.5380 32 -75.4326 33 -76.3074 34 -76.1466 35 -75.9988
36 -76.4482 37 -76.1157 38 -76.1383 39 -75.9499 40 -76.0560
41 -76.2286 42 -76.0636 43 -75.6967 44 -76.1914 45 -76.3058
46 -76.1913 47 -76.7461 48 -75.4623 49 -75.9619 50 -76.0975
51 -76.1892 52 -76.4125 53 -76.2098 54 -76.1547 55 -76.2195
56 -76.0428 57 -76.3468 58 -76.0425 59 -76.3648 60 -76.1138
61 -76.0668 62 -76.5106 63 -75.4649 64 -76.5144 65 -76.1288
66 -76.9368 67 -76.5038 68 -76.4285 69 -76.1119 70 -76.5987
71 -76.0660 72 -76.3704 73 -76.0512 74 -76.5475 75 -76.2703
76 -76.7777 77 -76.2872 78 -76.3851 79 -75.4921 80 -76.1087
81 -76.0832 82 -76.5189 83 -76.4847 84 -76.2436 85 -76.1550
86 -76.9444 87 -76.0409 88 -76.5357 89 -76.0328 90 -76.4942
91 -76.1751 92 -76.3196 93 -76.1851 94 -76.2707 95 -76.6051
96 -76.5972 97 -76.2933 98 -76.3963 99 -76.0503 100 -76.5105
101 -74.7790 102 -38.9204 103 -40.6574 104 -38.9560 105 -40.6055
106 -38.9382 107 -40.7098 108 -38.9674 109 -40.6873 110 -40.5033
111 -40.3177 112 -40.5558 113 -40.2922 114 -40.1798 115 -40.7003
116 -38.5455 117 -39.1443
E-fermi : -1.2829 XC(G=0): -6.1512 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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279 -2.4194 2.00000
280 -1.4512 1.99996
281 2.5454 -0.00000
282 3.1387 -0.00000
283 3.6206 -0.00000
284 3.9970 -0.00000
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286 4.4668 0.00000
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299 5.4464 0.00000
300 5.4842 0.00000
301 5.5902 0.00000
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303 5.7122 0.00000
304 5.7181 0.00000
305 5.8540 0.00000
306 5.9073 0.00000
307 5.9837 0.00000
308 6.0230 0.00000
309 6.0812 0.00000
310 6.1092 0.00000
311 6.1930 0.00000
312 6.2257 0.00000
313 6.2496 0.00000
314 6.2601 0.00000
315 6.3405 0.00000
316 6.3550 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
19.209 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.017 0.074 -0.082 -0.008 -0.032
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0.200 -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
0.074 -0.041 -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 0.666
------------------------ 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 57479.47265 57432.26146-69086.83376 -91.08814 432.91419 -162.80618
Hartree 67425.51939 67138.70687-56812.07206 -2.75211 458.16392 -105.68639
E(xc) -2610.92186 -2609.43034 -2611.00779 0.54041 -0.14510 -0.36145
Local ************************117999.20430 96.34155 -908.93019 238.55624
n-local -800.36405 -795.50260 -781.01282 -10.75308 -4.21457 0.00654
augment 335.40905 332.24553 329.49371 1.10751 1.51938 1.89739
Kinetic 10531.59654 10480.09364 10437.91214 15.01803 22.72855 27.22652
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8385225 -24.8251068 -40.7190896 8.4141794 2.0361705 -1.1673302
in kB -13.5682882 -17.8800755 -29.3275837 6.0602424 1.4665348 -0.8407598
external PRESSURE = -20.2586492 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 0.733E+02 -.441E+01 -.103E+02 -.732E+02 -.446E+00 -.742E+00 -.449E-01 -.144E-04 -.111E-03 -.279E-03
0.231E+01 0.782E+01 0.231E+03 -.247E+01 -.761E+01 -.231E+03 0.778E-01 -.258E+00 -.311E+00 -.206E-04 -.581E-04 0.164E-03
0.442E+02 0.563E+02 -.458E+03 -.442E+02 -.574E+02 0.458E+03 0.246E-01 0.102E+01 0.259E+00 0.915E-06 -.315E-03 0.403E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.114E-03 -.710E-04 0.219E-03
0.187E+02 0.292E+00 -.774E+02 -.158E+02 0.112E+01 0.780E+02 -.294E+01 -.881E+00 -.117E+01 -.108E-03 -.842E-04 -.513E-03
0.814E+01 0.284E+00 0.375E+03 -.796E+01 -.102E+00 -.375E+03 -.188E+00 -.169E+00 0.288E+00 -.802E-04 -.317E-04 0.394E-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 0.153E-04 0.623E-04 -.199E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.275E-04 0.203E-04 -.414E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.213E-05 -.715E-04 0.149E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.411E-05 0.288E-04 0.293E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.539E-05 0.679E-04 -.893E-04
-.349E+02 0.377E+02 -.270E+02 0.408E+02 -.406E+02 0.226E+02 -.584E+01 0.286E+01 0.436E+01 -.327E-04 -.393E-04 0.269E-04
0.459E+02 0.543E+02 -.966E+02 -.517E+02 -.589E+02 0.933E+02 0.581E+01 0.462E+01 0.335E+01 -.166E-04 -.118E-03 0.700E-04
0.472E+02 -.761E+02 -.146E+03 -.522E+02 0.827E+02 0.145E+03 0.497E+01 -.662E+01 0.492E+00 -.102E-03 -.494E-05 0.137E-03
-.261E+02 0.752E+02 -.164E+03 0.287E+02 -.830E+02 0.164E+03 -.260E+01 0.774E+01 -.566E+00 0.547E-04 -.755E-04 0.280E-03
0.318E+02 -.263E+01 -.203E+03 -.358E+02 0.686E-01 0.210E+03 0.395E+01 0.254E+01 -.686E+01 -.217E-05 0.543E-04 0.393E-03
-.875E+02 0.770E+01 -.164E+03 0.951E+02 -.838E+01 0.166E+03 -.783E+01 0.735E+00 -.225E+01 -.695E-04 0.824E-04 0.118E-03
-.541E+02 0.239E+02 -.121E+03 0.605E+02 -.275E+02 0.122E+03 -.682E+01 0.385E+01 -.400E+00 -.161E-03 0.850E-04 0.112E-03
0.331E+02 -.223E+02 -.500E+02 -.352E+02 0.225E+02 0.397E+02 0.169E+01 -.438E-01 0.890E+01 -.590E-04 0.663E-04 0.272E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.211E+02 0.101E+03 0.490E-12 -.171E-12 -.128E-12 0.141E+03 0.212E+02 -.101E+03 -.689E-03 0.968E-03 0.257E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.011595 0.081274 0.074334
3.65212 1.18156 7.18930 -0.085690 -0.053257 -0.080770
2.94624 0.85301 14.25592 -0.000905 0.008145 0.019735
0.98910 3.84707 3.50002 -0.006977 -0.017952 -0.034206
0.92085 3.69558 10.83033 -0.051295 0.525754 -0.584936
3.43530 3.58730 5.34971 -0.010997 0.011805 -0.084878
3.37221 3.35598 12.56037 0.004228 -0.043310 -0.061446
1.26609 6.12413 8.94221 -0.113037 -0.244287 0.231363
3.70954 6.05660 7.17783 -0.031015 0.002246 0.035136
3.22782 5.73407 14.48426 0.036807 0.042684 0.153448
1.11662 8.70475 3.42756 0.000876 -0.009137 -0.042298
0.87078 8.50959 10.85368 0.371529 -0.176099 -0.039887
3.51474 8.46827 5.34655 -0.020010 -0.030834 -0.094314
3.38310 8.16794 12.63369 0.027796 -0.013598 0.007720
6.09869 1.66134 9.05363 0.034111 -0.040411 -0.229448
8.48284 0.93746 7.21389 0.069930 -0.035468 -0.115276
7.93814 1.17923 14.44877 -0.009892 0.007554 0.005608
5.82459 3.56938 3.47336 0.043853 -0.007923 -0.014927
5.85726 4.11193 10.79327 -0.268328 0.852400 -0.184086
8.26296 3.36034 5.36980 0.008917 0.066713 -0.089478
8.18562 3.43403 12.55329 0.014686 0.010348 0.015165
6.17059 6.58832 9.01652 -0.061064 -0.082419 0.104280
8.54518 5.86533 7.14066 0.071513 0.014500 0.012556
7.96294 6.38108 15.22268 0.075586 0.020687 0.007736
5.89578 8.44666 3.45139 0.049382 -0.008824 0.001644
5.76001 8.98597 10.84576 0.373353 -0.648922 0.557475
8.36136 8.25931 5.29831 0.010847 0.004107 -0.108666
8.21352 8.33171 12.75382 0.018254 -0.003582 0.010008
9.40551 3.75750 15.25758 -0.021718 0.025317 0.024026
5.29384 2.11018 15.17509 0.008065 -0.056427 -0.031303
5.51814 5.01840 16.26569 -0.280377 -0.006379 -0.244740
0.70693 0.14143 2.41478 -0.017002 -0.015103 0.022400
0.80354 0.27316 10.26625 -0.113984 -0.005943 -0.044084
2.94701 2.33916 6.28181 0.005309 0.007736 0.036242
2.90174 1.80978 12.92683 -0.010874 -0.012558 -0.002767
1.51405 2.61122 2.51433 0.000579 0.037479 0.011551
1.53129 2.68814 9.71572 -0.029427 -0.172148 -0.067886
4.08418 4.76374 6.26957 0.020762 -0.068185 -0.005622
3.51121 4.23993 13.93106 0.050317 -0.021271 0.025852
4.54227 3.00340 4.30632 0.032546 -0.020509 0.011790
4.37915 3.64663 11.25426 -0.506375 -0.674262 1.178482
2.17960 4.23687 4.54798 -0.037981 0.019974 0.020854
1.94998 3.96780 12.01916 0.012717 -0.001704 -0.002537
2.61443 0.67776 8.34077 0.027982 -0.005822 -0.014612
1.48160 0.66191 14.94443 0.008373 0.007019 -0.027031
0.14594 1.40314 7.86828 -0.037380 0.026474 -0.023620
8.74501 2.23040 15.43047 -0.012492 0.010640 -0.002631
0.50429 5.06347 2.56386 -0.008799 -0.017451 0.023597
0.70026 5.12930 10.09721 -0.299801 0.184066 -0.500239
3.01379 7.22496 6.27768 -0.013098 0.050421 -0.007209
3.71000 6.70528 13.25228 0.102868 -0.016179 0.072134
1.62502 7.42434 2.49227 0.003330 0.006586 0.024175
1.41301 7.57706 9.64875 -0.034743 0.139175 0.046727
4.11910 9.66193 6.27926 0.020855 -0.024114 0.025730
3.68313 9.20975 13.84587 0.004545 0.013504 0.000259
4.65353 7.88023 4.34164 0.015294 0.004233 0.032230
4.29534 8.47306 11.32413 0.117421 -0.065501 0.022422
2.28489 9.10392 4.49575 -0.012087 0.025485 0.035054
1.83443 8.39719 12.16929 0.002573 -0.039242 -0.026010
2.70938 5.61923 8.39061 0.068391 0.020719 -0.070539
0.28934 6.25201 7.65414 -0.015504 0.066919 -0.080412
8.93013 5.20150 15.92986 -0.011676 -0.036889 -0.025639
5.44646 9.61874 2.44216 0.012165 -0.010975 0.014427
5.61774 0.77526 10.33697 0.069172 -0.056314 0.256283
7.97477 1.89250 6.00260 -0.026238 0.024016 0.041302
7.65852 1.95535 13.02955 0.012036 0.002922 0.006011
6.34807 2.30089 2.53032 -0.009564 0.026229 0.007235
6.42912 3.15709 9.60395 0.087100 -0.052771 0.201686
8.57548 4.32833 6.63677 -0.010782 -0.087010 -0.031715
9.02282 4.15753 13.72266 0.012371 0.011519 -0.012309
9.51132 3.20221 4.34874 0.052421 -0.032265 0.004079
9.23204 3.17467 11.40587 1.084314 -0.335862 -1.731272
6.98899 3.94268 4.55149 -0.044804 0.013035 0.014995
6.89220 4.23764 12.04832 0.010626 0.004272 -0.006243
7.40348 0.94330 8.42361 -0.098107 0.025242 0.085607
6.50579 0.96414 15.23688 -0.003173 0.013435 -0.022113
4.96210 1.80524 7.91040 0.077570 0.018124 0.095113
3.83274 1.48359 15.49642 -0.014247 -0.007389 -0.037027
5.40975 4.75821 2.47045 -0.008158 -0.002212 -0.007806
5.73783 5.63544 10.25661 -0.191388 0.061097 -0.330270
8.05979 6.77225 5.88408 -0.032558 0.040487 0.008372
8.21354 6.98844 13.70170 0.057146 0.023938 -0.046317
6.38818 7.16377 2.51243 0.008908 0.017739 0.014253
6.32809 8.08806 9.62085 -0.013640 0.128176 -0.045180
8.67768 9.19784 6.59030 0.012102 -0.022286 0.021865
8.64578 9.52647 13.90775 0.009791 0.018058 -0.003338
9.60864 8.12604 4.27782 0.060583 -0.026676 0.023524
9.13650 8.06737 11.37972 -0.697573 0.441885 1.632435
7.09137 8.85605 4.48321 -0.051239 0.036799 0.003007
6.76629 8.82081 12.15932 0.004703 -0.002354 -0.009060
7.57319 6.05444 8.42243 -0.024159 -0.005286 -0.000814
6.50405 5.66335 15.13712 0.070316 -0.019018 -0.057389
5.07830 6.63346 7.82361 0.011864 0.022494 -0.042476
4.07241 5.72614 15.92297 0.004420 -0.038716 -0.056959
5.55481 3.38130 16.13962 0.090609 -0.017136 -0.012369
5.25170 2.54624 13.58023 -0.015543 -0.026462 -0.053072
8.05969 7.56311 16.35296 -0.026877 -0.039279 -0.024285
1.17987 3.57747 15.79961 0.024441 0.006393 0.001358
1.70886 6.25149 14.78609 0.086932 0.043193 0.062275
5.95437 5.34889 17.81005 -0.001525 0.185935 0.017533
3.50437 6.78490 18.71880 0.832171 -0.342837 1.287970
1.01464 1.08523 2.51103 0.002784 -0.016342 -0.013396
1.95568 2.89529 1.69761 0.007101 -0.015390 -0.005088
0.94436 5.95778 2.56480 0.010445 0.012106 -0.011797
2.05618 7.67303 1.65822 -0.000259 -0.016111 0.001276
5.78160 0.81113 2.52924 0.002051 -0.015279 -0.027563
6.72430 2.56641 1.67514 0.000093 -0.012008 0.003979
5.78424 5.68039 2.53562 0.012788 0.019667 -0.010695
6.77779 7.41649 1.65929 0.003848 -0.018443 0.004943
5.99634 2.17733 13.05466 0.020564 -0.012640 -0.035458
0.79775 0.10855 14.51900 -0.018201 -0.004735 0.002335
7.46748 8.32864 16.26443 0.013761 -0.006454 0.009845
1.46882 2.64431 15.85315 0.014374 -0.019878 0.007292
1.26747 5.93881 15.59441 0.048380 -0.024561 0.097661
6.89590 5.24996 18.04948 -0.270208 0.061073 -0.043984
4.36364 6.29593 18.74555 -0.412031 0.300273 0.236364
3.34357 6.78083 17.78426 -0.460346 0.110330 -1.393267
-----------------------------------------------------------------------------------
total drift: 0.102615 0.032501 -0.007434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1672148630 eV
energy without entropy= -847.1788107034 energy(sigma->0) = -847.17108014
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
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 0.964 0.487 2.073
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
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 0.945 0.469 2.033
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 0.439 1.940
29 0.624 0.959 0.477 2.059
30 0.627 0.975 0.492 2.094
31 0.624 0.967 0.488 2.078
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 4.244
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 3.006 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 3.004 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 2.989 0.005 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
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 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.964 0.006 4.207
95 1.232 2.991 0.005 4.229
96 1.244 2.986 0.010 4.240
97 1.244 2.954 0.011 4.208
98 1.245 2.959 0.011 4.215
99 1.243 2.961 0.011 4.215
100 1.239 2.963 0.010 4.211
101 1.252 2.939 0.016 4.207
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.150 0.006 0.000 0.156
116 0.152 0.005 0.000 0.157
117 0.165 0.006 0.000 0.172
--------------------------------------------------
tot 108.14 239.31 16.12 363.56
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1058.544
User time (sec): 869.932
System time (sec): 188.612
Elapsed time (sec): 1061.103
Maximum memory used (kb): 941756.
Average memory used (kb): N/A
Minor page faults: 306546
Major page faults: 0
Voluntary context switches: 23266