./iterations/neb0_image01_iter27_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 04:29:44
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 0.332 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- 57 1.62 51 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 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.565 0.515 0.694- 94 1.63 92 1.63 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 0.435 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 0.668 0.581 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.587 0.680- 31 1.63 10 1.67
95 0.570 0.347 0.689- 30 1.62 31 1.65
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 1.65
101 0.361 0.696 0.799- 117 0.95 116 0.98
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 0.98
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
0.302369230 0.087556680 0.608521330
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346047350 0.344299240 0.536072360
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331513740 0.588376800 0.618376960
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347174170 0.838352030 0.539243690
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814574660 0.121033180 0.616756380
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840061080 0.352422890 0.535843910
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817271410 0.654902950 0.649773720
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842929600 0.855036850 0.544395910
0.965213690 0.385653550 0.651263610
0.543293970 0.216447920 0.647725800
0.565249350 0.515187780 0.693988410
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297815820 0.185755990 0.551763830
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360393520 0.435147300 0.594678910
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200129830 0.407174350 0.513040810
0.268303470 0.069554680 0.356021960
0.152026110 0.067970650 0.637882900
0.014977020 0.143995640 0.335854020
0.897412930 0.228931280 0.658641660
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.380926770 0.688021280 0.565733140
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377970070 0.945111300 0.590996340
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188294130 0.861696250 0.519437710
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916445170 0.533791830 0.679946750
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785958040 0.200702970 0.556151090
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925934160 0.426693810 0.585741170
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707313650 0.434904180 0.514276390
0.759774050 0.096805540 0.359557990
0.667640190 0.098974620 0.650361920
0.509230030 0.185260820 0.337651730
0.393297220 0.152197650 0.661435990
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842964890 0.717239420 0.584829500
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887293200 0.977635820 0.593633120
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694391450 0.905229810 0.519017520
0.777189760 0.621330640 0.359507640
0.667797050 0.581206590 0.646081260
0.521155360 0.680751250 0.333947090
0.418650810 0.587292250 0.679792260
0.570157150 0.346831850 0.688908280
0.538970240 0.261287750 0.579651430
0.827060630 0.776089390 0.697992470
0.121143090 0.367110280 0.674394440
0.175498940 0.641681970 0.631178760
0.610851130 0.549150850 0.760274050
0.360546160 0.695696240 0.798858390
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
0.615387400 0.223465590 0.557224680
0.081825380 0.011149160 0.619732720
0.766401530 0.854707990 0.694256100
0.150748110 0.271339900 0.676677510
0.130068400 0.609449480 0.665681760
0.707949310 0.538723520 0.770385120
0.447643180 0.646214370 0.800195350
0.343258760 0.695850510 0.759104740
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
0.30236923 0.08755668 0.60852133
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34604735 0.34429924 0.53607236
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33151374 0.58837680 0.61837696
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34717417 0.83835203 0.53924369
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81457466 0.12103318 0.61675638
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84006108 0.35242289 0.53584391
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81727141 0.65490295 0.64977372
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84292960 0.85503685 0.54439591
0.96521369 0.38565355 0.65126361
0.54329397 0.21644792 0.64772580
0.56524935 0.51518778 0.69398841
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29781582 0.18575599 0.55176383
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36039352 0.43514730 0.59467891
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20012983 0.40717435 0.51304081
0.26830347 0.06955468 0.35602196
0.15202611 0.06797065 0.63788290
0.01497702 0.14399564 0.33585402
0.89741293 0.22893128 0.65864166
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38092677 0.68802128 0.56573314
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37797007 0.94511130 0.59099634
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18829413 0.86169625 0.51943771
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91644517 0.53379183 0.67994675
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78595804 0.20070297 0.55615109
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92593416 0.42669381 0.58574117
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70731365 0.43490418 0.51427639
0.75977405 0.09680554 0.35955799
0.66764019 0.09897462 0.65036192
0.50923003 0.18526082 0.33765173
0.39329722 0.15219765 0.66143599
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84296489 0.71723942 0.58482950
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88729320 0.97763582 0.59363312
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69439145 0.90522981 0.51901752
0.77718976 0.62133064 0.35950764
0.66779705 0.58120659 0.64608126
0.52115536 0.68075125 0.33394709
0.41865081 0.58729225 0.67979226
0.57015715 0.34683185 0.68890828
0.53897024 0.26128775 0.57965143
0.82706063 0.77608939 0.69799247
0.12114309 0.36711028 0.67439444
0.17549894 0.64168197 0.63117876
0.61085113 0.54915085 0.76027405
0.36054616 0.69569624 0.79885839
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
0.61538740 0.22346559 0.55722468
0.08182538 0.01114916 0.61973272
0.76640153 0.85470799 0.69425610
0.15074811 0.27133990 0.67667751
0.13006840 0.60944948 0.66568176
0.70794931 0.53872352 0.77038512
0.44764318 0.64621437 0.80019535
0.34325876 0.69585051 0.75910474
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94638254 0.85318031 14.25624299
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37199611 3.35496197 12.55893171
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23037597 5.73333182 14.48713754
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38297621 8.16917045 12.63322861
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93747615 1.17938604 14.44917111
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18582398 3.43412142 12.55357965
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96375415 6.38158391 15.22269078
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21377576 8.33175268 12.75393317
9.40535106 3.75793160 15.25759545
5.29403030 2.10913780 15.17471277
5.50797055 5.02015459 16.25853839
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90201265 1.81006581 12.92654644
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51178978 4.24021454 13.93194721
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95012911 3.96763716 12.01935592
2.61443487 0.67776306 8.34076855
1.48139106 0.66232776 14.94411646
0.14594088 1.40313959 7.86828051
8.74467876 2.23077965 15.43044605
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.71187234 6.70429952 13.25381497
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68306131 9.20946694 13.84567313
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83479826 8.39664400 12.16922045
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93013500 5.20143840 15.92957488
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65862665 1.95571396 13.02932977
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02259875 4.15784103 13.72255669
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89229055 4.23784550 12.04830270
7.40348147 0.94330416 8.42360953
6.50569966 0.96444037 15.23647095
4.96210037 1.80524071 7.91039668
3.83241397 1.48306260 15.49591071
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21411964 6.98901043 13.70119838
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64606887 9.52639627 13.90744677
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76637249 8.82084894 12.15937637
7.57318572 6.05444458 8.42242995
6.50722815 5.66346300 15.13618501
5.07830460 6.63345802 7.82360556
4.07946746 5.72276362 15.92595553
5.55579372 3.37964053 16.13952273
5.25189849 2.54607145 13.57988821
8.05914344 7.56246336 16.35234423
1.18045703 3.57724004 15.79949713
1.71011783 6.25275445 14.78705401
5.95232888 5.35110161 17.81145716
3.51327716 6.77908679 18.71539873
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
5.99653175 2.17752022 13.05448149
0.79733269 0.10864098 14.51889985
7.46806176 8.32854816 16.26480975
1.46893782 2.64402281 15.85298417
1.26742811 5.93867076 15.59537926
6.89848462 5.24949437 18.04833607
4.36197839 6.29691961 18.74672060
3.34482320 6.78059004 17.78406294
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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) : 0.4231229E+04 (-0.2386386E+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 = 45830.96573099
-Hartree energ DENC = -75935.78441564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79742770
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01194905
eigenvalues EBANDS = -1936.79803814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.22867226 eV
energy without entropy = 4231.24062131 energy(sigma->0) = 4231.23265528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662125E+04 (-0.4558974E+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 = 45830.96573099
-Hartree energ DENC = -75935.78441564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79742770
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01391396
eigenvalues EBANDS = -6598.94868110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.89610770 eV
energy without entropy = -430.91002166 energy(sigma->0) = -430.90074568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126172E+03 (-0.5104197E+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 = 45830.96573099
-Hartree energ DENC = -75935.78441564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79742770
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02064708
eigenvalues EBANDS = -7111.57261695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.51331043 eV
energy without entropy = -943.53395751 energy(sigma->0) = -943.52019279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220321E+02 (-0.1215779E+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 = 45830.96573099
-Hartree energ DENC = -75935.78441564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79742770
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01997098
eigenvalues EBANDS = -7123.77514922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.71651879 eV
energy without entropy = -955.73648977 energy(sigma->0) = -955.72317578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4014315E+00 (-0.4008908E+00)
number of electron 559.9999760 magnetization
augmentation part 51.8926661 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84368E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -75935.78441564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79742770
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01971950
eigenvalues EBANDS = -7124.17632920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.11795026 eV
energy without entropy = -956.13766976 energy(sigma->0) = -956.12452342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081219E+03 (-0.4712300E+02)
number of electron 559.9999808 magnetization
augmentation part 42.2472340 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 = 45830.96573099
-Hartree energ DENC = -77242.52001316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79941389
PAW double counting = 45910.68185225 -45514.05330059
entropy T*S EENTRO = 0.01159784
eigenvalues EBANDS = -5769.59849103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.99603883 eV
energy without entropy = -848.00763667 energy(sigma->0) = -847.99990477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4736272E+00 (-0.1442015E+01)
number of electron 559.9999811 magnetization
augmentation part 41.5670116 magnetization
Broyden mixing:
rms(total) = 0.14624E+01 rms(broyden)= 0.14622E+01
rms(prec ) = 0.14904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.2788 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77450.43169286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96245312
PAW double counting = 65563.48905364 -65166.52948910
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5572.70723422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52241160 eV
energy without entropy = -847.53400744 energy(sigma->0) = -847.52627688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3351135E+00 (-0.9625142E-01)
number of electron 559.9999809 magnetization
augmentation part 41.7811477 magnetization
Broyden mixing:
rms(total) = 0.59329E+00 rms(broyden)= 0.59327E+00
rms(prec ) = 0.61053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
1.0867 1.0867 2.5033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77547.15658550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94176263
PAW double counting = 75612.80464287 -75215.89620742
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.57540853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18729813 eV
energy without entropy = -847.19889397 energy(sigma->0) = -847.19116341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4496749E-01 (-0.4101644E-01)
number of electron 559.9999809 magnetization
augmentation part 41.7061443 magnetization
Broyden mixing:
rms(total) = 0.85749E-01 rms(broyden)= 0.85705E-01
rms(prec ) = 0.96142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.5195 1.0380 1.0380 1.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77671.18531063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86940600
PAW double counting = 83465.05517482 -83068.72161573
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.85448291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14233064 eV
energy without entropy = -847.15392648 energy(sigma->0) = -847.14619592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6661384E-02 (-0.7024988E-02)
number of electron 559.9999810 magnetization
augmentation part 41.6627090 magnetization
Broyden mixing:
rms(total) = 0.58844E-01 rms(broyden)= 0.58815E-01
rms(prec ) = 0.66981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
2.5535 1.6801 1.0281 1.0281 0.6519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77694.08822116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41308869
PAW double counting = 83006.58913534 -82610.21895871
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.53853401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14899203 eV
energy without entropy = -847.16058786 energy(sigma->0) = -847.15285731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5288772E-04 (-0.6483158E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6763243 magnetization
Broyden mixing:
rms(total) = 0.33061E-01 rms(broyden)= 0.33058E-01
rms(prec ) = 0.41831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
2.4988 2.2595 1.0308 1.0308 1.0178 1.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77704.78122892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51859196
PAW double counting = 82793.92335195 -82397.47130064
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.03285131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14893914 eV
energy without entropy = -847.16053498 energy(sigma->0) = -847.15280442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1555562E-02 (-0.6931764E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6770599 magnetization
Broyden mixing:
rms(total) = 0.11667E-01 rms(broyden)= 0.11655E-01
rms(prec ) = 0.20643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
2.9503 2.5197 1.1463 1.1463 0.8955 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77721.46702211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65609910
PAW double counting = 82477.49765930 -82080.97989823
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.55183058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15049470 eV
energy without entropy = -847.16209054 energy(sigma->0) = -847.15435998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3387300E-02 (-0.4207630E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6821749 magnetization
Broyden mixing:
rms(total) = 0.13297E-01 rms(broyden)= 0.13292E-01
rms(prec ) = 0.17431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
3.1178 2.5407 1.1595 1.1595 1.1400 1.1400 0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77733.78774201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72666057
PAW double counting = 82382.66724794 -81986.10199716
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.35254916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15388200 eV
energy without entropy = -847.16547784 energy(sigma->0) = -847.15774728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3963040E-02 (-0.2768625E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6813341 magnetization
Broyden mixing:
rms(total) = 0.92637E-02 rms(broyden)= 0.92554E-02
rms(prec ) = 0.12152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6080
3.5466 2.4127 2.2868 1.1328 1.1328 0.9022 1.0225 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77740.97535204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75334696
PAW double counting = 82431.13469966 -82034.56890889
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.19612854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15784504 eV
energy without entropy = -847.16944088 energy(sigma->0) = -847.16171032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4918843E-02 (-0.1234957E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6796523 magnetization
Broyden mixing:
rms(total) = 0.36266E-02 rms(broyden)= 0.36205E-02
rms(prec ) = 0.53488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
4.8022 2.7733 2.4861 1.0771 1.0771 1.0872 1.0872 0.9202 0.9202 0.8813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77749.68409725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78666609
PAW double counting = 82529.96261653 -82133.40340465
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.51904243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16276388 eV
energy without entropy = -847.17435972 energy(sigma->0) = -847.16662916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2139475E-02 (-0.4061800E-04)
number of electron 559.9999810 magnetization
augmentation part 41.6782430 magnetization
Broyden mixing:
rms(total) = 0.35778E-02 rms(broyden)= 0.35764E-02
rms(prec ) = 0.42512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7018
5.2946 2.8175 2.4702 1.0049 1.0049 1.1363 1.1363 1.0195 1.0195 0.8532
0.9627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77753.55887828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79113681
PAW double counting = 82543.72345232 -82147.16865320
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.64645883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16490336 eV
energy without entropy = -847.17649920 energy(sigma->0) = -847.16876864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1010359E-02 (-0.1681976E-04)
number of electron 559.9999810 magnetization
augmentation part 41.6783892 magnetization
Broyden mixing:
rms(total) = 0.23779E-02 rms(broyden)= 0.23764E-02
rms(prec ) = 0.28641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7316
5.6341 2.8235 2.4574 1.3767 1.3767 1.2649 1.0537 1.0537 0.8840 0.8840
0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77754.63767645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78666714
PAW double counting = 82529.02032175 -82132.46610053
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.56362344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16591372 eV
energy without entropy = -847.17750956 energy(sigma->0) = -847.16977900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.7514477E-03 (-0.2637608E-05)
number of electron 559.9999810 magnetization
augmentation part 41.6786069 magnetization
Broyden mixing:
rms(total) = 0.13067E-02 rms(broyden)= 0.13064E-02
rms(prec ) = 0.16771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8665
6.8727 3.2308 2.5172 2.4648 0.9616 0.9616 1.1845 1.1845 1.0398 1.0398
0.8649 0.9711 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77755.34606289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78331423
PAW double counting = 82518.44074812 -82121.88747659
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.85168586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16666517 eV
energy without entropy = -847.17826101 energy(sigma->0) = -847.17053045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.5291585E-03 (-0.3544346E-05)
number of electron 559.9999810 magnetization
augmentation part 41.6789515 magnetization
Broyden mixing:
rms(total) = 0.73482E-03 rms(broyden)= 0.73424E-03
rms(prec ) = 0.88478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8622
7.0768 3.3902 2.6209 2.4768 1.2758 1.2758 0.9864 0.9864 1.0305 1.0305
0.8758 0.8758 1.0848 1.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77756.04304495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78061965
PAW double counting = 82511.81297413 -82115.26048372
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.15175726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16719432 eV
energy without entropy = -847.17879016 energy(sigma->0) = -847.17105960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1029689E-03 (-0.3444157E-05)
number of electron 559.9999810 magnetization
augmentation part 41.6787123 magnetization
Broyden mixing:
rms(total) = 0.70300E-03 rms(broyden)= 0.70180E-03
rms(prec ) = 0.77588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8248
7.3670 3.5279 2.8097 2.4743 1.2700 1.2700 0.9836 0.9836 1.1243 1.1243
0.9530 0.8619 0.8619 0.8801 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77756.18822777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78360276
PAW double counting = 82512.76756733 -82116.21484513
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.00989230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16729729 eV
energy without entropy = -847.17889313 energy(sigma->0) = -847.17116257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3061003E-04 (-0.3854311E-06)
number of electron 559.9999810 magnetization
augmentation part 41.6788657 magnetization
Broyden mixing:
rms(total) = 0.60347E-03 rms(broyden)= 0.60342E-03
rms(prec ) = 0.64998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
7.3894 3.7112 2.8301 2.4530 1.4621 1.3358 1.3358 1.0555 1.0555 0.8493
0.8969 0.8969 0.9729 0.9729 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77756.24086886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78320441
PAW double counting = 82512.11353543 -82115.55981170
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.95788500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16732790 eV
energy without entropy = -847.17892374 energy(sigma->0) = -847.17119318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1811481E-04 (-0.2013370E-06)
number of electron 559.9999810 magnetization
augmentation part 41.6788766 magnetization
Broyden mixing:
rms(total) = 0.29646E-03 rms(broyden)= 0.29635E-03
rms(prec ) = 0.33070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9028
7.8715 4.6331 2.9304 2.4815 2.1674 1.2822 1.2822 1.0006 1.0006 1.0194
1.0194 0.8760 0.8760 0.9964 0.9964 0.9573 0.9573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77756.27778009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78387313
PAW double counting = 82514.04181065 -82117.48761494
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.92213259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16734602 eV
energy without entropy = -847.17894186 energy(sigma->0) = -847.17121130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8598377E-05 (-0.1608501E-06)
number of electron 559.9999810 magnetization
augmentation part 41.6788766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.96573099
-Hartree energ DENC = -77756.33924662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78441832
PAW double counting = 82514.73467712 -82118.18018196
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.86151929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16735462 eV
energy without entropy = -847.17895046 energy(sigma->0) = -847.17121990
--------------------------------------------------------------------------------------------------------
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 -90.3074 2 -90.2993 3 -90.2530 4 -89.9480 5 -90.0621
6 -90.2177 7 -90.4302 8 -90.1802 9 -90.2398 10 -90.2676
11 -89.9189 12 -90.4432 13 -90.2046 14 -90.3725 15 -90.4594
16 -90.2801 17 -91.1918 18 -89.9643 19 -90.3999 20 -90.1891
21 -90.4715 22 -90.2435 23 -90.1705 24 -90.6405 25 -89.9418
26 -90.5889 27 -90.1825 28 -91.1979 29 -90.7838 30 -90.6863
31 -90.5178 32 -75.4328 33 -76.3138 34 -76.1495 35 -76.0106
36 -76.4483 37 -76.1223 38 -76.1410 39 -75.9628 40 -76.0573
41 -76.2399 42 -76.0651 43 -75.7075 44 -76.1962 45 -76.3118
46 -76.1955 47 -76.7443 48 -75.4625 49 -75.9675 50 -76.1003
51 -76.1891 52 -76.4127 53 -76.2152 54 -76.1575 55 -76.2313
56 -76.0442 57 -76.3576 58 -76.0441 59 -76.3770 60 -76.1181
61 -76.0706 62 -76.5023 63 -75.4649 64 -76.5196 65 -76.1314
66 -76.9366 67 -76.5036 68 -76.4330 69 -76.1146 70 -76.5984
71 -76.0673 72 -76.3731 73 -76.0525 74 -76.5472 75 -76.2741
76 -76.7859 77 -76.2912 78 -76.3930 79 -75.4920 80 -76.1129
81 -76.0856 82 -76.5133 83 -76.4845 84 -76.2481 85 -76.1578
86 -76.9437 87 -76.0423 88 -76.5380 89 -76.0342 90 -76.4948
91 -76.1786 92 -76.2939 93 -76.1888 94 -76.3632 95 -76.5841
96 -76.5985 97 -76.2870 98 -76.3984 99 -76.0688 100 -76.4177
101 -74.7811 102 -38.9206 103 -40.6572 104 -38.9562 105 -40.6054
106 -38.9382 107 -40.7091 108 -38.9672 109 -40.6867 110 -40.5075
111 -40.3197 112 -40.5558 113 -40.2956 114 -40.1809 115 -40.5727
116 -38.6781 117 -39.1840
E-fermi : -1.2949 XC(G=0): -6.1510 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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253 -3.2391 2.00000
254 -3.2156 2.00000
255 -3.1974 2.00000
256 -3.1669 2.00000
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258 -3.1340 2.00000
259 -3.1007 2.00000
260 -3.0771 2.00000
261 -3.0745 2.00000
262 -3.0528 2.00000
263 -3.0306 2.00000
264 -3.0077 2.00000
265 -2.9955 2.00000
266 -2.9843 2.00000
267 -2.9675 2.00000
268 -2.9483 2.00000
269 -2.8695 2.00000
270 -2.8417 2.00000
271 -2.8074 2.00000
272 -2.7525 2.00000
273 -2.7196 2.00000
274 -2.6908 2.00000
275 -2.6565 2.00000
276 -2.5563 2.00000
277 -2.4979 2.00000
278 -2.4607 2.00000
279 -2.4202 2.00000
280 -1.4633 1.99997
281 2.5466 -0.00000
282 3.1387 -0.00000
283 3.6230 -0.00000
284 4.0003 -0.00000
285 4.3718 0.00000
286 4.4680 0.00000
287 4.4984 0.00000
288 4.5685 0.00000
289 4.6075 0.00000
290 4.8050 0.00000
291 4.8402 0.00000
292 5.0894 0.00000
293 5.1624 0.00000
294 5.1948 0.00000
295 5.2389 0.00000
296 5.2920 0.00000
297 5.3633 0.00000
298 5.3781 0.00000
299 5.4450 0.00000
300 5.4835 0.00000
301 5.5887 0.00000
302 5.6350 0.00000
303 5.7132 0.00000
304 5.7189 0.00000
305 5.8540 0.00000
306 5.9078 0.00000
307 5.9813 0.00000
308 6.0269 0.00000
309 6.0802 0.00000
310 6.1124 0.00000
311 6.1909 0.00000
312 6.2240 0.00000
313 6.2520 0.00000
314 6.2606 0.00000
315 6.3384 0.00000
316 6.3527 0.00000
317 6.3712 0.00000
318 6.4141 0.00000
319 6.4513 0.00000
320 6.5193 0.00000
321 6.5462 0.00000
322 6.5610 0.00000
323 6.5689 0.00000
324 6.5928 0.00000
325 6.6347 0.00000
326 6.6512 0.00000
327 6.6617 0.00000
328 6.7557 0.00000
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330 6.8044 0.00000
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333 6.8548 0.00000
334 6.8780 0.00000
335 6.8868 0.00000
336 6.9225 0.00000
337 6.9873 0.00000
338 7.0048 0.00000
339 7.0533 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9511 2.00000
3 -21.8030 2.00000
4 -21.6954 2.00000
5 -21.6840 2.00000
6 -21.5902 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.074 -0.041 -0.119 0.023 5.974 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 57489.24238 57434.91213-69093.37735 -95.30106 433.18750 -161.75253
Hartree 67428.57967 67140.21215-56812.33283 -3.72731 459.27932 -106.08266
E(xc) -2610.98260 -2609.47366 -2611.03713 0.54922 -0.14815 -0.35834
Local ************************118005.39185 100.96854 -910.60414 238.21967
n-local -800.06811 -795.63031 -781.50030 -10.92226 -4.23700 0.02699
augment 335.38633 332.26405 329.55144 1.13120 1.53383 1.88179
Kinetic 10531.39367 10480.30966 10438.54369 15.17941 22.99234 26.95233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9884919 -24.7279476 -41.1634465 7.8777428 2.0036879 -1.1127532
in kB -12.9560609 -17.8100974 -29.6476281 5.6738784 1.4431394 -0.8014512
external PRESSURE = -20.1379288 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 -.447E+00 -.741E+00 -.427E-01 -.181E-04 -.116E-03 -.275E-03
0.231E+01 0.782E+01 0.231E+03 -.247E+01 -.761E+01 -.231E+03 0.773E-01 -.258E+00 -.309E+00 -.142E-04 -.539E-04 0.170E-03
0.443E+02 0.565E+02 -.458E+03 -.444E+02 -.575E+02 0.458E+03 0.900E-03 0.100E+01 0.182E+00 -.564E-05 -.324E-03 0.404E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.109E-03 -.914E-04 0.208E-03
0.186E+02 0.235E+00 -.774E+02 -.157E+02 0.117E+01 0.780E+02 -.292E+01 -.875E+00 -.116E+01 -.119E-03 -.870E-04 -.514E-03
0.814E+01 0.283E+00 0.375E+03 -.796E+01 -.101E+00 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.784E-04 -.350E-04 0.403E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.324E-04 0.316E-04 -.435E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.582E-05 -.779E-04 0.181E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.107E-05 0.357E-04 0.271E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.120E-05 0.619E-04 -.778E-04
-.350E+02 0.377E+02 -.270E+02 0.408E+02 -.406E+02 0.226E+02 -.585E+01 0.286E+01 0.436E+01 -.288E-04 -.417E-04 0.241E-04
0.458E+02 0.543E+02 -.966E+02 -.516E+02 -.589E+02 0.933E+02 0.581E+01 0.461E+01 0.334E+01 -.128E-04 -.116E-03 0.709E-04
0.472E+02 -.763E+02 -.146E+03 -.521E+02 0.829E+02 0.145E+03 0.497E+01 -.664E+01 0.484E+00 -.104E-03 -.316E-05 0.139E-03
-.260E+02 0.752E+02 -.164E+03 0.286E+02 -.830E+02 0.164E+03 -.259E+01 0.774E+01 -.566E+00 0.527E-04 -.662E-04 0.278E-03
0.318E+02 -.260E+01 -.203E+03 -.357E+02 0.478E-01 0.210E+03 0.395E+01 0.254E+01 -.683E+01 0.342E-05 0.579E-04 0.382E-03
-.872E+02 0.788E+01 -.163E+03 0.944E+02 -.855E+01 0.165E+03 -.771E+01 0.740E+00 -.219E+01 -.839E-04 0.844E-04 0.122E-03
-.553E+02 0.245E+02 -.122E+03 0.625E+02 -.285E+02 0.122E+03 -.714E+01 0.402E+01 -.464E+00 -.163E-03 0.861E-04 0.110E-03
0.339E+02 -.229E+02 -.498E+02 -.361E+02 0.231E+02 0.394E+02 0.178E+01 -.104E+00 0.894E+01 -.537E-04 0.630E-04 0.281E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.206E+02 0.100E+03 -.568E-13 -.323E-12 0.309E-11 0.142E+03 0.206E+02 -.100E+03 -.677E-03 0.804E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.010985 0.080710 0.070701
3.65212 1.18156 7.18930 -0.085172 -0.053219 -0.083749
2.94638 0.85318 14.25624 -0.016906 0.001330 -0.000068
0.98910 3.84707 3.50002 -0.006979 -0.017875 -0.036554
0.92085 3.69558 10.83033 -0.057269 0.526620 -0.583521
3.43530 3.58730 5.34971 -0.010872 0.011982 -0.087465
3.37200 3.35496 12.55893 0.021964 0.006230 0.003709
1.26609 6.12413 8.94221 -0.113140 -0.244116 0.228697
3.70954 6.05660 7.17783 -0.030568 0.002326 0.032672
3.23038 5.73333 14.48714 -0.038919 0.084200 0.069123
1.11662 8.70475 3.42756 0.000882 -0.009121 -0.044545
0.87078 8.50959 10.85368 0.364191 -0.179256 -0.042381
3.51474 8.46827 5.34655 -0.019916 -0.030920 -0.096826
3.38298 8.16917 12.63323 0.054593 -0.113893 0.046832
6.09869 1.66134 9.05363 0.035363 -0.040430 -0.231296
8.48284 0.93746 7.21389 0.069127 -0.035850 -0.117545
7.93748 1.17939 14.44917 0.023546 0.007103 -0.020812
5.82459 3.56938 3.47336 0.044053 -0.007816 -0.017612
5.85726 4.11193 10.79327 -0.255262 0.855666 -0.181275
8.26296 3.36034 5.36980 0.008850 0.067064 -0.091859
8.18582 3.43412 12.55358 0.003893 0.016794 0.004186
6.17059 6.58832 9.01652 -0.060390 -0.083175 0.103127
8.54518 5.86533 7.14066 0.070803 0.014264 0.010649
7.96375 6.38158 15.22269 0.070846 0.000201 -0.002323
5.89578 8.44666 3.45139 0.049582 -0.008925 -0.000906
5.76001 8.98597 10.84576 0.385936 -0.648299 0.559733
8.36136 8.25931 5.29831 0.010771 0.004244 -0.111020
8.21378 8.33175 12.75393 0.011921 0.001799 0.005183
9.40535 3.75793 15.25760 -0.016477 0.017072 0.031101
5.29403 2.10914 15.17471 -0.002934 -0.020989 -0.021673
5.50797 5.02015 16.25854 0.420008 -0.197524 0.150251
0.70693 0.14143 2.41478 -0.016856 -0.015351 0.023192
0.80354 0.27316 10.26625 -0.111824 -0.006917 -0.041343
2.94701 2.33916 6.28181 0.005332 0.007026 0.037592
2.90201 1.81007 12.92655 -0.016980 -0.040212 0.008379
1.51405 2.61122 2.51433 0.000558 0.037704 0.012373
1.53129 2.68814 9.71572 -0.027774 -0.171054 -0.065871
4.08418 4.76374 6.26957 0.020796 -0.067636 -0.004451
3.51179 4.24021 13.93195 0.051172 -0.053398 0.003275
4.54227 3.00340 4.30632 0.031916 -0.020567 0.013080
4.37915 3.64663 11.25426 -0.504443 -0.674182 1.169285
2.17960 4.23687 4.54798 -0.037310 0.019919 0.022057
1.95013 3.96764 12.01936 0.004381 0.001874 -0.008411
2.61443 0.67776 8.34077 0.027311 -0.005774 -0.012907
1.48139 0.66233 14.94412 0.005321 -0.000324 -0.033256
0.14594 1.40314 7.86828 -0.036032 0.026627 -0.021872
8.74468 2.23078 15.43045 -0.011028 0.007350 -0.005016
0.50429 5.06347 2.56386 -0.008636 -0.017665 0.024447
0.70026 5.12930 10.09721 -0.297875 0.182656 -0.498043
3.01379 7.22496 6.27768 -0.013077 0.049880 -0.006030
3.71187 6.70430 13.25381 0.089743 0.045308 0.072919
1.62502 7.42434 2.49227 0.003316 0.006851 0.024937
1.41301 7.57706 9.64875 -0.033909 0.140261 0.048026
4.11910 9.66193 6.27926 0.020850 -0.023411 0.027019
3.68306 9.20947 13.84567 0.001949 0.037590 0.015302
4.65353 7.88023 4.34164 0.014691 0.004238 0.033485
4.29534 8.47306 11.32413 0.119219 -0.064025 0.015019
2.28489 9.10392 4.49575 -0.011438 0.025480 0.036250
1.83480 8.39664 12.16922 -0.013893 -0.035828 -0.031838
2.70938 5.61923 8.39061 0.067867 0.020578 -0.069217
0.28934 6.25201 7.65414 -0.014536 0.066958 -0.079043
8.93013 5.20144 15.92957 0.013484 -0.032086 -0.021403
5.44646 9.61874 2.44216 0.012203 -0.011228 0.015349
5.61774 0.77526 10.33697 0.067221 -0.056798 0.256893
7.97477 1.89250 6.00260 -0.025995 0.023444 0.042450
7.65863 1.95571 13.02933 0.010313 -0.013438 0.020229
6.34807 2.30089 2.53032 -0.009627 0.026477 0.008174
6.42912 3.15709 9.60395 0.085396 -0.052980 0.202115
8.57548 4.32833 6.63677 -0.010526 -0.086519 -0.030688
9.02260 4.15784 13.72256 0.023784 0.012969 -0.006414
9.51132 3.20221 4.34874 0.051972 -0.032418 0.005190
9.23204 3.17467 11.40587 1.088705 -0.334563 -1.732186
6.98899 3.94268 4.55149 -0.044107 0.012966 0.016247
6.89229 4.23785 12.04830 0.009917 0.000549 -0.009915
7.40348 0.94330 8.42361 -0.098532 0.025403 0.086464
6.50570 0.96444 15.23647 -0.003296 -0.014289 -0.015359
4.96210 1.80524 7.91040 0.077701 0.018184 0.096100
3.83241 1.48306 15.49591 -0.000976 -0.002979 -0.025442
5.40975 4.75821 2.47045 -0.008115 -0.002497 -0.006761
5.73783 5.63544 10.25661 -0.193466 0.060295 -0.330424
8.05979 6.77225 5.88408 -0.032331 0.040046 0.009391
8.21412 6.98901 13.70120 0.064078 0.013045 -0.035825
6.38818 7.16377 2.51243 0.008846 0.018121 0.015201
6.32809 8.08806 9.62085 -0.015176 0.128682 -0.044450
8.67768 9.19784 6.59030 0.012353 -0.021625 0.023037
8.64607 9.52640 13.90745 0.002828 0.040936 0.007578
9.60864 8.12604 4.27782 0.060145 -0.026776 0.024608
9.13650 8.06737 11.37972 -0.688670 0.444374 1.626310
7.09137 8.85605 4.48321 -0.050566 0.036792 0.004206
6.76637 8.82085 12.15938 0.000567 -0.001062 -0.013931
7.57319 6.05444 8.42243 -0.024452 -0.005086 -0.000132
6.50723 5.66346 15.13619 -0.060570 -0.071731 -0.031718
5.07830 6.63346 7.82361 0.012029 0.022630 -0.041744
4.07947 5.72276 15.92596 -0.478828 0.162688 -0.238620
5.55579 3.37964 16.13952 0.064680 0.051766 -0.029518
5.25190 2.54607 13.57989 -0.028471 -0.028093 -0.049662
8.05914 7.56246 16.35234 -0.004950 -0.017412 -0.001802
1.18046 3.57724 15.79950 0.008776 0.015275 -0.005980
1.71012 6.25275 14.78705 0.128998 0.009814 0.121887
5.95233 5.35110 17.81146 0.088636 0.121066 -0.164959
3.51328 6.77909 18.71540 0.344071 -0.056629 1.386367
1.01464 1.08523 2.51103 0.002843 -0.016237 -0.013652
1.95568 2.89529 1.69761 0.007169 -0.015377 -0.005476
0.94436 5.95778 2.56480 0.010498 0.012137 -0.012067
2.05618 7.67303 1.65822 -0.000183 -0.016153 0.000957
5.78160 0.81113 2.52924 0.002146 -0.015139 -0.027857
6.72430 2.56641 1.67514 0.000129 -0.011975 0.003459
5.78424 5.68039 2.53562 0.012874 0.019712 -0.011041
6.77779 7.41649 1.65929 0.003888 -0.018532 0.004431
5.99653 2.17752 13.05448 0.028324 -0.015518 -0.041720
0.79733 0.10864 14.51890 -0.012373 0.001827 0.005805
7.46806 8.32855 16.26481 0.005691 0.001601 0.009095
1.46894 2.64402 15.85298 0.013590 -0.024126 0.007501
1.26743 5.93867 15.59538 0.060785 -0.010688 0.060635
6.89848 5.24949 18.04834 -0.457256 0.070767 -0.117400
4.36198 6.29692 18.74672 0.060720 0.028834 0.209290
3.34482 6.78059 17.78406 -0.448213 0.101403 -1.456697
-----------------------------------------------------------------------------------
total drift: 0.095376 0.031294 -0.004225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1673546157 eV
energy without entropy= -847.1789504560 energy(sigma->0) = -847.17121990
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.962 0.485 2.069
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.116
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 0.946 0.470 2.035
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.941
29 0.624 0.959 0.477 2.059
30 0.627 0.975 0.493 2.095
31 0.624 0.968 0.490 2.082
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 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.002 0.006 4.244
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 2.970 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 2.987 0.005 4.227
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 4.197
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 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
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 2.974 0.005 4.209
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 1.238 2.971 0.006 4.214
95 1.232 2.990 0.005 4.227
96 1.244 2.986 0.010 4.240
97 1.244 2.955 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.244 2.959 0.011 4.214
100 1.239 2.956 0.010 4.205
101 1.251 2.949 0.016 4.216
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 0.005 0.000 0.154
116 0.155 0.006 0.000 0.161
117 0.166 0.007 0.000 0.173
--------------------------------------------------
tot 108.14 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1075.837
User time (sec): 894.579
System time (sec): 181.258
Elapsed time (sec): 1076.965
Maximum memory used (kb): 941868.
Average memory used (kb): N/A
Minor page faults: 284464
Major page faults: 0
Voluntary context switches: 23529