./iterations/neb0_image01_iter18_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 01:20:12
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- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.330 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.838 0.539- 51 1.62 57 1.62 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 47 1.65 76 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.565 0.515 0.694- 92 1.64 94 1.64 95 1.65 100 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 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 0.436 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.898 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.380 0.688 0.565- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 0.534 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 0.842 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 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 0.582 0.646- 24 1.63 31 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.417 0.588 0.679- 31 1.64 10 1.67
95 0.570 0.347 0.689- 30 1.62 31 1.65
96 0.539 0.262 0.580- 110 0.98 30 1.66
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.174 0.641 0.631- 114 0.97 10 1.63
100 0.612 0.548 0.761- 115 0.98 31 1.65
101 0.359 0.697 0.800- 117 0.97 116 1.00
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.709 0.539 0.771- 100 0.98
116 0.447 0.646 0.800- 101 1.00
117 0.341 0.697 0.759- 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
0.302474060 0.087671890 0.608599880
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345970810 0.344357590 0.536051210
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.330288650 0.588943920 0.618075070
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347032750 0.838447860 0.539188000
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814711510 0.120999450 0.616754040
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.839956460 0.352340640 0.535824230
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817187020 0.654850870 0.649938650
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842798000 0.854915480 0.544408170
0.964982460 0.385541640 0.651279180
0.543395860 0.216496390 0.647813690
0.564885700 0.515381070 0.694354510
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297664360 0.185718560 0.551837110
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360067390 0.435506090 0.594613490
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200074690 0.407282870 0.513015820
0.268303470 0.069554680 0.356021960
0.152255300 0.067778760 0.637933520
0.014977020 0.143995640 0.335854020
0.897608900 0.228736290 0.658635160
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379926570 0.687802760 0.565315240
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378012870 0.945171770 0.591025310
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188068500 0.861955880 0.519428030
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916452100 0.533584680 0.679924750
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785913610 0.200559330 0.556182470
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925946240 0.426512630 0.585709830
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707205650 0.434814720 0.514294330
0.759774050 0.096805540 0.359557990
0.667788010 0.099037500 0.650437590
0.509230030 0.185260820 0.337651730
0.393201260 0.152468560 0.661484440
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842484750 0.717090640 0.584801100
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887142200 0.977589340 0.593691930
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694284510 0.905205570 0.518997580
0.777189760 0.621330640 0.359507640
0.667044990 0.581520260 0.646174580
0.521155360 0.680751250 0.333947090
0.417406120 0.588167350 0.679242960
0.570122690 0.346995850 0.689134030
0.538864720 0.261567910 0.579677940
0.827168120 0.776363300 0.698082120
0.121012480 0.367259050 0.674452470
0.173988430 0.641260210 0.630639310
0.612333580 0.547769480 0.760633620
0.358621720 0.697167580 0.799500430
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
0.615281810 0.223329880 0.557301530
0.082061100 0.011090530 0.619753300
0.766128420 0.854685590 0.694158130
0.150687590 0.271440350 0.676705540
0.130150670 0.609409820 0.665534050
0.709079530 0.538879280 0.771279620
0.447405180 0.646326980 0.800398360
0.341205480 0.696653220 0.758643750
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
0.30247406 0.08767189 0.60859988
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34597081 0.34435759 0.53605121
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33028865 0.58894392 0.61807507
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34703275 0.83844786 0.53918800
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81471151 0.12099945 0.61675404
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.83995646 0.35234064 0.53582423
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81718702 0.65485087 0.64993865
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84279800 0.85491548 0.54440817
0.96498246 0.38554164 0.65127918
0.54339586 0.21649639 0.64781369
0.56488570 0.51538107 0.69435451
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29766436 0.18571856 0.55183711
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36006739 0.43550609 0.59461349
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20007469 0.40728287 0.51301582
0.26830347 0.06955468 0.35602196
0.15225530 0.06777876 0.63793352
0.01497702 0.14399564 0.33585402
0.89760890 0.22873629 0.65863516
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37992657 0.68780276 0.56531524
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37801287 0.94517177 0.59102531
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18806850 0.86195588 0.51942803
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91645210 0.53358468 0.67992475
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78591361 0.20055933 0.55618247
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92594624 0.42651263 0.58570983
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70720565 0.43481472 0.51429433
0.75977405 0.09680554 0.35955799
0.66778801 0.09903750 0.65043759
0.50923003 0.18526082 0.33765173
0.39320126 0.15246856 0.66148444
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84248475 0.71709064 0.58480110
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88714220 0.97758934 0.59369193
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69428451 0.90520557 0.51899758
0.77718976 0.62133064 0.35950764
0.66704499 0.58152026 0.64617458
0.52115536 0.68075125 0.33394709
0.41740612 0.58816735 0.67924296
0.57012269 0.34699585 0.68913403
0.53886472 0.26156791 0.57967794
0.82716812 0.77636330 0.69808212
0.12101248 0.36725905 0.67445247
0.17398843 0.64126021 0.63063931
0.61233358 0.54776948 0.76063362
0.35862172 0.69716758 0.79950043
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
0.61528181 0.22332988 0.55730153
0.08206110 0.01109053 0.61975330
0.76612842 0.85468559 0.69415813
0.15068759 0.27144035 0.67670554
0.13015067 0.60940982 0.66553405
0.70907953 0.53887928 0.77127962
0.44740518 0.64632698 0.80039836
0.34120548 0.69665322 0.75864375
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94740403 0.85430295 14.25808324
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37125028 3.35553055 12.55843621
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.21843830 5.73885802 14.48006496
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38159817 8.17010425 12.63192392
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93880966 1.17905736 14.44911629
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18480453 3.43331995 12.55311860
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96293182 6.38107643 15.22655471
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21249341 8.33057001 12.75422040
9.40309788 3.75684111 15.25796022
5.29502315 2.10961010 15.17677183
5.50442702 5.02203807 16.26711527
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90053678 1.80970108 12.92826323
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50861187 4.24371070 13.93041457
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.94959180 3.96869462 12.01877047
2.61443487 0.67776306 8.34076855
1.48362436 0.66045793 14.94530237
0.14594088 1.40313959 7.86828051
8.74658836 2.22887961 15.43029377
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70212607 6.70217019 13.24402454
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68347837 9.21005618 13.84635183
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83259965 8.39917392 12.16899367
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93020253 5.19941987 15.92905947
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65819371 1.95431429 13.03006493
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02271647 4.15607555 13.72182247
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89123816 4.23697377 12.04872299
7.40348147 0.94330416 8.42360953
6.50714006 0.96505309 15.23824372
4.96210037 1.80524071 7.91039668
3.83147890 1.48570244 15.49704579
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20944100 6.98756067 13.70053303
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64459748 9.52594336 13.90882455
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76533044 8.82061274 12.15890923
7.57318572 6.05444458 8.42242995
6.49989984 5.66651950 15.13837128
5.07830460 6.63345802 7.82360556
4.06733880 5.73129087 15.91308671
5.55545793 3.38123860 16.14481153
5.25087027 2.54880142 13.58050928
8.06019086 7.56513243 16.35444452
1.17918433 3.57868971 15.80085664
1.69539894 6.24864469 14.77441595
5.96677435 5.33764110 17.81988105
3.49452480 6.79342399 18.73044023
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
5.99550285 2.17619782 13.05628191
0.79962962 0.10806967 14.51938199
7.46540049 8.32832989 16.26251454
1.46834810 2.64500163 15.85364085
1.26822978 5.93828430 15.59191875
6.90949785 5.25101215 18.06929213
4.35965924 6.29801692 18.75147665
3.32481538 6.78841190 17.77326301
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 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) : 0.4229354E+04 (-0.2386148E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -75914.22375338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64547094
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01517677
eigenvalues EBANDS = -1935.12016503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.35410769 eV
energy without entropy = 4229.36928446 energy(sigma->0) = 4229.35916661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660284E+04 (-0.4556975E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -75914.22375338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64547094
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01236860
eigenvalues EBANDS = -6595.43203111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.93021301 eV
energy without entropy = -430.94258162 energy(sigma->0) = -430.93433588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5124537E+03 (-0.5102543E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -75914.22375338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64547094
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01173421
eigenvalues EBANDS = -7107.88511017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38392647 eV
energy without entropy = -943.39566068 energy(sigma->0) = -943.38783787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220927E+02 (-0.1216377E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -75914.22375338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64547094
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170810
eigenvalues EBANDS = -7120.09435328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59319570 eV
energy without entropy = -955.60490379 energy(sigma->0) = -955.59709840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4019255E+00 (-0.4013851E+00)
number of electron 559.9999775 magnetization
augmentation part 51.8781693 magnetization
Broyden mixing:
rms(total) = 0.81204E+01 rms(broyden)= 0.81148E+01
rms(prec ) = 0.84322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -75914.22375338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64547094
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170339
eigenvalues EBANDS = -7120.49627409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99512120 eV
energy without entropy = -956.00682459 energy(sigma->0) = -955.99902233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080207E+03 (-0.4712136E+02)
number of electron 559.9999820 magnetization
augmentation part 42.2303367 magnetization
Broyden mixing:
rms(total) = 0.37608E+01 rms(broyden)= 0.37585E+01
rms(prec ) = 0.37935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77219.47966269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.60733110
PAW double counting = 45892.12049879 -45495.46710756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5767.49205079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.97440884 eV
energy without entropy = -847.98600465 energy(sigma->0) = -847.97827411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4569646E+00 (-0.1437098E+01)
number of electron 559.9999822 magnetization
augmentation part 41.5533635 magnetization
Broyden mixing:
rms(total) = 0.14622E+01 rms(broyden)= 0.14620E+01
rms(prec ) = 0.14902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77427.16931645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.71543259
PAW double counting = 65506.12099089 -65109.11896077
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5570.80217287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51744426 eV
energy without entropy = -847.52904009 energy(sigma->0) = -847.52130953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3344903E+00 (-0.9670255E-01)
number of electron 559.9999821 magnetization
augmentation part 41.7688165 magnetization
Broyden mixing:
rms(total) = 0.59226E+00 rms(broyden)= 0.59224E+00
rms(prec ) = 0.60952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0862 1.0862 2.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77524.40652417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.68897568
PAW double counting = 75549.78107070 -75152.82443363
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5477.15862492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18295400 eV
energy without entropy = -847.19454983 energy(sigma->0) = -847.18681928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4400412E-01 (-0.4121845E-01)
number of electron 559.9999821 magnetization
augmentation part 41.6924324 magnetization
Broyden mixing:
rms(total) = 0.85646E-01 rms(broyden)= 0.85602E-01
rms(prec ) = 0.96091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
2.5224 1.0363 1.0363 1.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77648.76120611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60479179
PAW double counting = 83367.87464211 -82971.49433479
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5358.09942522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13894987 eV
energy without entropy = -847.15054571 energy(sigma->0) = -847.14281515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6809974E-02 (-0.6975666E-02)
number of electron 559.9999821 magnetization
augmentation part 41.6503837 magnetization
Broyden mixing:
rms(total) = 0.59057E-01 rms(broyden)= 0.59029E-01
rms(prec ) = 0.67191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
2.5564 1.6678 1.0260 1.0260 0.6605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77671.89637316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15494685
PAW double counting = 82941.87201477 -82545.45511150
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5335.55781916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14575985 eV
energy without entropy = -847.15735568 energy(sigma->0) = -847.14962513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1900671E-04 (-0.6455469E-03)
number of electron 559.9999821 magnetization
augmentation part 41.6636637 magnetization
Broyden mixing:
rms(total) = 0.33003E-01 rms(broyden)= 0.32999E-01
rms(prec ) = 0.41787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.5044 2.2646 1.0303 1.0303 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77682.80583829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26138770
PAW double counting = 82724.89071834 -82328.39227568
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5324.83631525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14574084 eV
energy without entropy = -847.15733668 energy(sigma->0) = -847.14960612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1476771E-02 (-0.6834911E-03)
number of electron 559.9999821 magnetization
augmentation part 41.6642634 magnetization
Broyden mixing:
rms(total) = 0.11533E-01 rms(broyden)= 0.11521E-01
rms(prec ) = 0.20555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
2.9622 2.5192 1.1490 1.1490 0.9056 0.9300 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77699.78110076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40082476
PAW double counting = 82404.76282023 -82008.19823248
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5308.06811170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14721761 eV
energy without entropy = -847.15881345 energy(sigma->0) = -847.15108289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3296367E-02 (-0.4296110E-03)
number of electron 559.9999821 magnetization
augmentation part 41.6693766 magnetization
Broyden mixing:
rms(total) = 0.13306E-01 rms(broyden)= 0.13300E-01
rms(prec ) = 0.17392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
3.1228 2.5404 1.1514 1.1514 1.1458 1.1458 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77712.36102457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47164965
PAW double counting = 82310.07013634 -81913.45845639
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5295.60940136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15051398 eV
energy without entropy = -847.16210982 energy(sigma->0) = -847.15437926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3837342E-02 (-0.2722814E-03)
number of electron 559.9999821 magnetization
augmentation part 41.6685096 magnetization
Broyden mixing:
rms(total) = 0.92529E-02 rms(broyden)= 0.92448E-02
rms(prec ) = 0.12131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6048
3.5058 2.4401 2.2388 1.1431 1.1431 0.8941 1.0350 1.0214 1.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77719.52916012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49780510
PAW double counting = 82359.15166029 -81962.54052444
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5288.47071450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15435132 eV
energy without entropy = -847.16594716 energy(sigma->0) = -847.15821660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4856273E-02 (-0.1241167E-03)
number of electron 559.9999821 magnetization
augmentation part 41.6665136 magnetization
Broyden mixing:
rms(total) = 0.37125E-02 rms(broyden)= 0.37063E-02
rms(prec ) = 0.54060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
4.8276 2.7775 2.4830 1.0781 1.0781 1.0872 1.0872 0.9283 0.9283 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77728.32838251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53314965
PAW double counting = 82458.09439211 -82061.49047597
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.70447323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15920759 eV
energy without entropy = -847.17080343 energy(sigma->0) = -847.16307287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2104100E-02 (-0.3967580E-04)
number of electron 559.9999821 magnetization
augmentation part 41.6653295 magnetization
Broyden mixing:
rms(total) = 0.36576E-02 rms(broyden)= 0.36563E-02
rms(prec ) = 0.43149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
5.3198 2.8309 2.4678 1.0209 1.0209 1.0192 1.0192 1.1805 1.1330 0.9593
0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77732.26404935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53713015
PAW double counting = 82471.42952193 -82074.82941316
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.77108361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16131169 eV
energy without entropy = -847.17290753 energy(sigma->0) = -847.16517697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1012900E-02 (-0.1937070E-04)
number of electron 559.9999821 magnetization
augmentation part 41.6655412 magnetization
Broyden mixing:
rms(total) = 0.25173E-02 rms(broyden)= 0.25157E-02
rms(prec ) = 0.29838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
5.6517 2.8309 2.4583 1.3290 1.3290 1.2954 1.0528 1.0528 0.8767 0.8767
0.9881 0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77733.31831619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53215528
PAW double counting = 82456.52232511 -82059.92296661
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.71210453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16232459 eV
energy without entropy = -847.17392043 energy(sigma->0) = -847.16618987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.7169942E-03 (-0.2632068E-05)
number of electron 559.9999821 magnetization
augmentation part 41.6657622 magnetization
Broyden mixing:
rms(total) = 0.13425E-02 rms(broyden)= 0.13422E-02
rms(prec ) = 0.17093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8737
6.9188 3.2480 2.5393 2.4774 0.9648 0.9648 1.1761 1.1761 0.8627 1.0465
1.0465 0.9683 0.9683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77734.01025621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52939277
PAW double counting = 82446.15084266 -82049.55243231
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.01717085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16304159 eV
energy without entropy = -847.17463743 energy(sigma->0) = -847.16690687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5471207E-03 (-0.4123362E-05)
number of electron 559.9999821 magnetization
augmentation part 41.6661190 magnetization
Broyden mixing:
rms(total) = 0.71517E-03 rms(broyden)= 0.71441E-03
rms(prec ) = 0.85698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
7.1170 3.4103 2.6213 2.4751 1.2550 1.2550 0.9846 0.9846 1.0288 1.0288
0.8697 0.8697 1.0865 1.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77734.71375122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52658077
PAW double counting = 82438.82903714 -82042.23141470
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.31062306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16358871 eV
energy without entropy = -847.17518455 energy(sigma->0) = -847.16745399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.9379160E-04 (-0.3241045E-05)
number of electron 559.9999821 magnetization
augmentation part 41.6658364 magnetization
Broyden mixing:
rms(total) = 0.69365E-03 rms(broyden)= 0.69249E-03
rms(prec ) = 0.76646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8203
7.3699 3.5353 2.8078 2.4759 1.2601 1.2601 0.9794 0.9794 1.1260 1.1260
0.9193 0.9193 0.9561 0.7954 0.7954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77734.84511931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52953289
PAW double counting = 82440.58886194 -82043.99094207
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.18259830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16368250 eV
energy without entropy = -847.17527834 energy(sigma->0) = -847.16754778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3142445E-04 (-0.3419726E-06)
number of electron 559.9999821 magnetization
augmentation part 41.6659902 magnetization
Broyden mixing:
rms(total) = 0.60688E-03 rms(broyden)= 0.60684E-03
rms(prec ) = 0.65412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8185
7.4096 3.7223 2.8214 2.4475 1.5820 1.2714 1.2714 1.0488 1.0488 0.8586
0.9063 0.9063 0.9749 0.9749 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77734.88654117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52913400
PAW double counting = 82439.84868875 -82043.24973578
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.14184208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16371392 eV
energy without entropy = -847.17530976 energy(sigma->0) = -847.16757920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1883206E-04 (-0.1957190E-06)
number of electron 559.9999821 magnetization
augmentation part 41.6660224 magnetization
Broyden mixing:
rms(total) = 0.29788E-03 rms(broyden)= 0.29778E-03
rms(prec ) = 0.33219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9007
7.8152 4.6568 2.9289 2.4980 2.2012 1.2549 1.2549 0.9870 0.9870 0.9689
0.9689 1.0088 1.0088 1.0250 1.0250 0.8611 0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77734.92055516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52970306
PAW double counting = 82441.90979967 -82045.31034171
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.10892097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16373276 eV
energy without entropy = -847.17532859 energy(sigma->0) = -847.16759804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9354131E-05 (-0.1698057E-06)
number of electron 559.9999821 magnetization
augmentation part 41.6660224 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45806.00781552
-Hartree energ DENC = -77734.98047134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53030919
PAW double counting = 82442.41885477 -82045.81909543
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.04992165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16374211 eV
energy without entropy = -847.17533795 energy(sigma->0) = -847.16760739
--------------------------------------------------------------------------------------------------------
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 -90.2980 2 -90.2930 3 -90.2421 4 -89.9452 5 -90.0502
6 -90.2131 7 -90.4161 8 -90.1717 9 -90.2336 10 -90.2422
11 -89.9160 12 -90.4279 13 -90.2001 14 -90.3639 15 -90.4521
16 -90.2737 17 -91.1852 18 -89.9616 19 -90.3913 20 -90.1845
21 -90.4667 22 -90.2362 23 -90.1643 24 -90.6586 25 -89.9390
26 -90.5793 27 -90.1780 28 -91.1934 29 -90.7804 30 -90.6989
31 -90.5876 32 -75.4307 33 -76.3011 34 -76.1440 35 -75.9986
36 -76.4464 37 -76.1131 38 -76.1357 39 -75.9194 40 -76.0537
41 -76.2287 42 -76.0613 43 -75.6968 44 -76.1886 45 -76.3071
46 -76.1878 47 -76.7501 48 -75.4605 49 -75.9568 50 -76.0949
51 -76.1926 52 -76.4107 53 -76.2066 54 -76.1521 55 -76.2244
56 -76.0406 57 -76.3500 58 -76.0403 59 -76.3676 60 -76.1107
61 -76.0634 62 -76.5174 63 -75.4629 64 -76.5115 65 -76.1260
66 -76.9345 67 -76.5019 68 -76.4255 69 -76.1091 70 -76.5895
71 -76.0637 72 -76.3638 73 -76.0488 74 -76.5432 75 -76.2672
76 -76.7891 77 -76.2845 78 -76.3957 79 -75.4902 80 -76.1055
81 -76.0804 82 -76.5021 83 -76.4829 84 -76.2399 85 -76.1522
86 -76.9384 87 -76.0386 88 -76.5254 89 -76.0305 90 -76.4887
91 -76.1717 92 -76.2772 93 -76.1821 94 -76.3528 95 -76.5842
96 -76.5934 97 -76.3004 98 -76.3873 99 -76.0858 100 -76.4513
101 -74.7950 102 -38.9185 103 -40.6557 104 -38.9542 105 -40.6038
106 -38.9363 107 -40.7079 108 -38.9655 109 -40.6856 110 -40.4919
111 -40.3225 112 -40.5621 113 -40.2795 114 -40.2043 115 -40.6289
116 -38.4695 117 -38.8460
E-fermi : -1.2779 XC(G=0): -6.1530 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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266 -2.9784 2.00000
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276 -2.5539 2.00000
277 -2.4949 2.00000
278 -2.4525 2.00000
279 -2.4174 2.00000
280 -1.4463 1.99994
281 2.5423 -0.00000
282 3.1405 -0.00000
283 3.6174 -0.00000
284 3.9767 -0.00000
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287 4.4979 0.00000
288 4.5646 0.00000
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299 5.4329 0.00000
300 5.4787 0.00000
301 5.5862 0.00000
302 5.6345 0.00000
303 5.7084 0.00000
304 5.7156 0.00000
305 5.8551 0.00000
306 5.9080 0.00000
307 5.9780 0.00000
308 6.0178 0.00000
309 6.0727 0.00000
310 6.1039 0.00000
311 6.1928 0.00000
312 6.2277 0.00000
313 6.2485 0.00000
314 6.2612 0.00000
315 6.3410 0.00000
316 6.3524 0.00000
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318 6.4164 0.00000
319 6.4467 0.00000
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321 6.5344 0.00000
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323 6.5703 0.00000
324 6.5890 0.00000
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335 6.8877 0.00000
336 6.9228 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 26.805 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.805 37.410 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.017 0.074 -0.082 -0.008 -0.033
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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 6.441 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57468.85283 57423.12414-69086.15777 -90.08497 424.89663 -156.70389
Hartree 67413.66980 67130.63927-56809.21254 -0.86958 452.36121 -103.56231
E(xc) -2610.70269 -2609.19986 -2610.74721 0.55035 -0.14130 -0.35134
Local ************************117994.92315 93.36211 -895.10493 230.74885
n-local -799.83696 -795.38470 -780.97862 -11.01089 -4.34167 0.18244
augment 335.35900 332.21886 329.47800 1.12831 1.52403 1.85236
Kinetic 10530.30149 10479.36890 10436.45641 15.42634 22.77568 26.26413
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4779021 -25.2862077 -42.6413943 8.5016821 1.9696521 -1.5697652
in kB -14.0287961 -18.2121796 -30.7121076 6.1232655 1.4186254 -1.1306102
external PRESSURE = -20.9843611 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 -.442E+01 -.102E+02 -.732E+02 -.445E+00 -.738E+00 -.482E-01 -.208E-04 -.115E-03 -.283E-03
0.230E+01 0.781E+01 0.231E+03 -.246E+01 -.761E+01 -.231E+03 0.780E-01 -.258E+00 -.311E+00 -.179E-04 -.571E-04 0.158E-03
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0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.979E-04 -.476E-04 0.199E-03
0.188E+02 0.511E+00 -.773E+02 -.159E+02 0.908E+00 0.779E+02 -.296E+01 -.893E+00 -.120E+01 -.107E-03 -.797E-04 -.498E-03
0.813E+01 0.288E+00 0.375E+03 -.795E+01 -.106E+00 -.375E+03 -.188E+00 -.170E+00 0.288E+00 -.778E-04 -.322E-04 0.386E-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 0.182E-04 0.677E-04 -.205E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.209E-04 0.289E-05 -.938E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.461E-05 -.654E-04 -.116E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.933E-05 0.160E-04 0.241E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.101E-04 0.742E-04 -.103E-03
-.348E+02 0.379E+02 -.273E+02 0.406E+02 -.408E+02 0.229E+02 -.582E+01 0.288E+01 0.433E+01 -.248E-04 -.406E-04 0.256E-04
0.460E+02 0.542E+02 -.965E+02 -.518E+02 -.588E+02 0.932E+02 0.582E+01 0.461E+01 0.335E+01 -.131E-04 -.115E-03 0.728E-04
0.476E+02 -.759E+02 -.145E+03 -.525E+02 0.825E+02 0.145E+03 0.499E+01 -.660E+01 0.521E+00 -.954E-04 -.940E-05 0.136E-03
-.261E+02 0.752E+02 -.163E+03 0.287E+02 -.829E+02 0.164E+03 -.259E+01 0.773E+01 -.558E+00 0.504E-04 -.629E-04 0.277E-03
0.307E+02 -.286E+01 -.204E+03 -.345E+02 0.333E+00 0.211E+03 0.382E+01 0.252E+01 -.692E+01 0.100E-04 0.628E-04 0.364E-03
-.870E+02 0.666E+01 -.163E+03 0.943E+02 -.724E+01 0.165E+03 -.774E+01 0.628E+00 -.231E+01 -.554E-04 0.760E-04 0.116E-03
-.533E+02 0.238E+02 -.120E+03 0.592E+02 -.271E+02 0.121E+03 -.661E+01 0.375E+01 -.351E+00 -.162E-03 0.850E-04 0.108E-03
0.327E+02 -.221E+02 -.528E+02 -.345E+02 0.222E+02 0.446E+02 0.160E+01 -.410E-01 0.814E+01 -.573E-04 0.647E-04 0.269E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.224E+02 0.994E+02 -.107E-12 -.142E-13 0.255E-11 0.140E+03 0.224E+02 -.994E+02 -.700E-03 0.977E-03 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.008650 0.078194 0.076214
3.65212 1.18156 7.18930 -0.085647 -0.053191 -0.080652
2.94740 0.85430 14.25808 -0.015476 -0.020589 -0.034102
0.98910 3.84707 3.50002 -0.006974 -0.017968 -0.033493
0.92085 3.69558 10.83033 -0.071387 0.526672 -0.596588
3.43530 3.58730 5.34971 -0.010882 0.011938 -0.084378
3.37125 3.35553 12.55844 0.017474 0.009680 0.052081
1.26609 6.12413 8.94221 -0.114282 -0.245792 0.233115
3.70954 6.05660 7.17783 -0.030988 0.002295 0.035712
3.21844 5.73886 14.48006 0.049357 -0.074435 -0.020371
1.11662 8.70475 3.42756 0.000855 -0.009069 -0.041584
0.87078 8.50959 10.85368 0.334395 -0.167041 -0.065681
3.51474 8.46827 5.34655 -0.019956 -0.030868 -0.093795
3.38160 8.17010 12.63192 0.025732 -0.036315 0.033895
6.09869 1.66134 9.05363 0.034996 -0.040530 -0.229611
8.48284 0.93746 7.21389 0.070519 -0.035316 -0.114389
7.93881 1.17906 14.44912 -0.007018 -0.004281 -0.005944
5.82459 3.56938 3.47336 0.043988 -0.007908 -0.014333
5.85726 4.11193 10.79327 -0.271371 0.852732 -0.186985
8.26296 3.36034 5.36980 0.008999 0.066710 -0.088690
8.18480 3.43332 12.55312 0.019253 0.005690 0.004468
6.17059 6.58832 9.01652 -0.060159 -0.082011 0.104676
8.54518 5.86533 7.14066 0.071789 0.014755 0.013532
7.96293 6.38108 15.22655 -0.029260 -0.010279 -0.076100
5.89578 8.44666 3.45139 0.049498 -0.008687 0.002292
5.76001 8.98597 10.84576 0.373409 -0.646125 0.545430
8.36136 8.25931 5.29831 0.010919 0.004090 -0.107822
8.21249 8.33057 12.75422 0.019659 0.013204 -0.006467
9.40310 3.75684 15.25796 0.047800 -0.002711 -0.004087
5.29502 2.10961 15.17677 -0.019025 0.043155 -0.029159
5.50443 5.02204 16.26712 0.251796 -0.070089 -0.022946
0.70693 0.14143 2.41478 -0.016944 -0.014970 0.021990
0.80354 0.27316 10.26625 -0.113445 -0.000879 -0.051421
2.94701 2.33916 6.28181 0.005385 0.007913 0.035908
2.90054 1.80970 12.92826 -0.002269 0.007158 -0.018570
1.51405 2.61122 2.51433 0.000678 0.037473 0.011150
1.53129 2.68814 9.71572 -0.027143 -0.171921 -0.067137
4.08418 4.76374 6.26957 0.020821 -0.068353 -0.006086
3.50861 4.24371 13.93041 0.042606 -0.072988 -0.019818
4.54227 3.00340 4.30632 0.032724 -0.020447 0.011383
4.37915 3.64663 11.25426 -0.508408 -0.678562 1.162727
2.17960 4.23687 4.54798 -0.038087 0.020043 0.020382
1.94959 3.96869 12.01877 0.012054 -0.010137 -0.006519
2.61443 0.67776 8.34077 0.028983 -0.005622 -0.015117
1.48362 0.66046 14.94530 -0.018200 0.007647 -0.005100
0.14594 1.40314 7.86828 -0.037482 0.027014 -0.024654
8.74659 2.22888 15.43029 -0.014451 0.011610 0.007576
0.50429 5.06347 2.56386 -0.008735 -0.017276 0.023163
0.70026 5.12930 10.09721 -0.300245 0.185653 -0.503854
3.01379 7.22496 6.27768 -0.013021 0.050699 -0.007699
3.70213 6.70217 13.24402 0.104383 0.065992 0.078931
1.62502 7.42434 2.49227 0.003424 0.006545 0.023742
1.41301 7.57706 9.64875 -0.032144 0.139285 0.048172
4.11910 9.66193 6.27926 0.020918 -0.024143 0.025396
3.68348 9.21006 13.84635 0.002442 -0.004834 -0.011514
4.65353 7.88023 4.34164 0.015501 0.004306 0.031788
4.29534 8.47306 11.32413 0.118157 -0.054238 0.005105
2.28489 9.10392 4.49575 -0.012169 0.025563 0.034587
1.83260 8.39917 12.16899 0.035170 -0.031587 0.001255
2.70938 5.61923 8.39061 0.069050 0.020804 -0.071238
0.28934 6.25201 7.65414 -0.015515 0.067236 -0.081127
8.93020 5.19942 15.92906 -0.047437 0.028070 0.003947
5.44646 9.61874 2.44216 0.012218 -0.010869 0.014066
5.61774 0.77526 10.33697 0.067340 -0.055035 0.255201
7.97477 1.89250 6.00260 -0.026290 0.024288 0.040762
7.65819 1.95431 13.03006 0.008494 0.015616 -0.004858
6.34807 2.30089 2.53032 -0.009474 0.026238 0.006916
6.42912 3.15709 9.60395 0.086589 -0.052796 0.201274
8.57548 4.32833 6.63677 -0.010766 -0.087192 -0.032276
9.02272 4.15608 13.72182 0.014565 0.011847 0.017950
9.51132 3.20221 4.34874 0.052739 -0.032143 0.003533
9.23204 3.17467 11.40587 1.073114 -0.338026 -1.728164
6.98899 3.94268 4.55149 -0.044969 0.013125 0.014498
6.89124 4.23697 12.04872 0.018674 0.002485 -0.006419
7.40348 0.94330 8.42361 -0.098394 0.025430 0.085338
6.50714 0.96505 15.23824 -0.026974 0.006462 -0.017338
4.96210 1.80524 7.91040 0.077348 0.018250 0.094832
3.83148 1.48570 15.49705 0.043083 -0.000541 -0.006543
5.40975 4.75821 2.47045 -0.008101 -0.002019 -0.008178
5.73783 5.63544 10.25661 -0.191197 0.059681 -0.330149
8.05979 6.77225 5.88408 -0.032553 0.040766 0.007772
8.20944 6.98756 13.70053 0.066481 -0.008907 0.038883
6.38818 7.16377 2.51243 0.009018 0.017701 0.013840
6.32809 8.08806 9.62085 -0.016021 0.127597 -0.046476
8.67768 9.19784 6.59030 0.012103 -0.022413 0.021300
8.64460 9.52594 13.90882 0.016765 0.000895 -0.012910
9.60864 8.12604 4.27782 0.060913 -0.026567 0.022966
9.13650 8.06737 11.37972 -0.711425 0.440927 1.641179
7.09137 8.85605 4.48321 -0.051411 0.036877 0.002473
6.76533 8.82061 12.15891 0.024258 -0.002500 0.005128
7.57319 6.05444 8.42243 -0.024179 -0.005307 -0.001378
6.49990 5.66652 15.13837 0.035774 -0.028659 0.052186
5.07830 6.63346 7.82361 0.011530 0.022482 -0.042979
4.06734 5.73129 15.91309 -0.055481 0.014795 0.114174
5.55546 3.38124 16.14481 0.018507 0.018958 -0.070304
5.25087 2.54880 13.58051 0.012363 -0.062825 -0.003759
8.06019 7.56513 16.35444 -0.015122 -0.045377 -0.025984
1.17918 3.57869 15.80086 -0.003729 -0.017873 -0.008539
1.69540 6.24864 14.77442 0.119329 0.040974 0.135636
5.96677 5.33764 17.81988 -0.154072 0.200177 -0.210645
3.49452 6.79342 18.73044 0.861833 -0.494497 0.071479
1.01464 1.08523 2.51103 0.002849 -0.016288 -0.013419
1.95568 2.89529 1.69761 0.007190 -0.015334 -0.005048
0.94436 5.95778 2.56480 0.010509 0.012152 -0.011791
2.05618 7.67303 1.65822 -0.000179 -0.016014 0.001328
5.78160 0.81113 2.52924 0.002125 -0.015202 -0.027605
6.72430 2.56641 1.67514 0.000138 -0.011947 0.003949
5.78424 5.68039 2.53562 0.012845 0.019686 -0.010716
6.77779 7.41649 1.65929 0.003898 -0.018354 0.005001
5.99550 2.17620 13.05628 0.001123 0.003148 -0.031200
0.79963 0.10807 14.51938 -0.024003 -0.008091 -0.002299
7.46540 8.32833 16.26251 0.016043 -0.002726 0.013979
1.46835 2.64500 15.85364 0.008038 0.004814 0.005961
1.26823 5.93828 15.59192 0.020090 -0.011893 0.077790
6.90950 5.25101 18.06929 -0.405963 0.050450 -0.183820
4.35966 6.29802 18.75148 -0.682479 0.456472 0.191877
3.32482 6.78841 17.77326 -0.198367 0.094142 -0.140058
-----------------------------------------------------------------------------------
total drift: 0.094975 0.024720 0.004686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1637421100 eV
energy without entropy= -847.1753379482 energy(sigma->0) = -847.16760739
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.922 0.470 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.965 0.488 2.076
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.982 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 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.466 2.027
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.959 0.477 2.060
30 0.627 0.973 0.490 2.090
31 0.621 0.957 0.480 2.058
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 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.951 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 2.997 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 4.241
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 2.969 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 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 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 2.982 0.006 4.229
93 1.231 3.007 0.005 4.242
94 1.237 2.967 0.006 4.210
95 1.233 2.988 0.005 4.226
96 1.244 2.985 0.010 4.239
97 1.244 2.954 0.011 4.208
98 1.245 2.959 0.011 4.214
99 1.244 2.960 0.011 4.214
100 1.237 2.959 0.010 4.205
101 1.253 2.919 0.015 4.187
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.149 0.006 0.000 0.154
116 0.149 0.005 0.000 0.155
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.12 239.27 16.10 363.49
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1050.082
User time (sec): 861.170
System time (sec): 188.912
Elapsed time (sec): 1052.600
Maximum memory used (kb): 940512.
Average memory used (kb): N/A
Minor page faults: 302090
Major page faults: 0
Voluntary context switches: 22898