iterations/neb0_image01_iter84_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 2025.07.02 05:02:28
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 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 0.841 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.654 0.649- 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 1.67
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.844 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.567 0.515 0.692- 94 1.63 92 1.63 100 1.64 95 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 0.296 0.186 0.551- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 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 0.408 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.069 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 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 0.384 0.689 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 0.377 0.946 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 0.859 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.533 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 0.202 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 0.928 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 0.097 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 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 0.847 0.718 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 0.889 0.979 0.593- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.67
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.670 0.578 0.643- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.420 0.587 0.679- 31 1.63 10 1.66
95 0.574 0.346 0.687- 30 1.62 31 1.65
96 0.538 0.257 0.578- 110 0.98 30 1.65
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.178 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.557 0.757- 115 0.97 31 1.64
101 0.365 0.693 0.801- 117 0.97 116 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 0.616 0.223 0.556- 96 0.98
111 0.081 0.012 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.270 0.676- 98 0.98
114 0.137 0.609 0.668- 99 0.97
115 0.701 0.542 0.770- 100 0.97
116 0.454 0.647 0.802- 101 0.98
117 0.347 0.693 0.760- 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
0.301457450 0.087966190 0.608122110
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345835140 0.343831610 0.535830680
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332213960 0.588400380 0.618080010
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347603120 0.837838690 0.539283750
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815224170 0.121468500 0.616636930
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840554270 0.353489680 0.535908710
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818939490 0.653841140 0.649080950
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843640380 0.855628060 0.544331290
0.966109520 0.385737340 0.651229480
0.543892620 0.215051050 0.646741330
0.567231180 0.514521600 0.691705130
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.295890190 0.185639430 0.551268210
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360958800 0.434867980 0.594280740
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200296650 0.407805010 0.512897780
0.268303470 0.069554680 0.356021960
0.151187510 0.068609070 0.637485920
0.014977020 0.143995640 0.335854020
0.897003800 0.229596560 0.658758300
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383715250 0.688677820 0.566144290
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377134760 0.945652580 0.590769250
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188447120 0.858699720 0.519278690
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917340130 0.533267000 0.680014460
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786434490 0.201824510 0.556282020
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927624940 0.427228000 0.585592550
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707467910 0.435245770 0.514246190
0.759774050 0.096805540 0.359557990
0.667902670 0.097409390 0.649708900
0.509230030 0.185260820 0.337651730
0.393122330 0.153053070 0.660821190
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.846654590 0.717895880 0.584621630
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888592150 0.978702120 0.593310610
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694704690 0.905237350 0.519043510
0.777189760 0.621330640 0.359507640
0.670345230 0.578009810 0.643445040
0.521155360 0.680751250 0.333947090
0.419513650 0.586638470 0.678691680
0.574057590 0.346149020 0.687432280
0.537771510 0.257389820 0.578380620
0.825704010 0.773679700 0.697898940
0.122302710 0.366426830 0.673987210
0.178330580 0.643635070 0.633320630
0.607531240 0.557179360 0.757296880
0.365382730 0.692996660 0.800670650
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
0.616068390 0.222847920 0.556085650
0.080742640 0.011549340 0.619584200
0.766800960 0.853546830 0.694166830
0.151456760 0.270490190 0.676444590
0.137368090 0.609275280 0.668453780
0.701271740 0.542314650 0.769930570
0.454329370 0.647100320 0.802025390
0.347107760 0.692879140 0.759806180
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
0.30145745 0.08796619 0.60812211
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34583514 0.34383161 0.53583068
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33221396 0.58840038 0.61808001
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34760312 0.83783869 0.53928375
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81522417 0.12146850 0.61663693
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84055427 0.35348968 0.53590871
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81893949 0.65384114 0.64908095
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84364038 0.85562806 0.54433129
0.96610952 0.38573734 0.65122948
0.54389262 0.21505105 0.64674133
0.56723118 0.51452160 0.69170513
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29589019 0.18563943 0.55126821
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36095880 0.43486798 0.59428074
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20029665 0.40780501 0.51289778
0.26830347 0.06955468 0.35602196
0.15118751 0.06860907 0.63748592
0.01497702 0.14399564 0.33585402
0.89700380 0.22959656 0.65875830
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38371525 0.68867782 0.56614429
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37713476 0.94565258 0.59076925
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18844712 0.85869972 0.51927869
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91734013 0.53326700 0.68001446
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78643449 0.20182451 0.55628202
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92762494 0.42722800 0.58559255
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70746791 0.43524577 0.51424619
0.75977405 0.09680554 0.35955799
0.66790267 0.09740939 0.64970890
0.50923003 0.18526082 0.33765173
0.39312233 0.15305307 0.66082119
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84665459 0.71789588 0.58462163
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88859215 0.97870212 0.59331061
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69470469 0.90523735 0.51904351
0.77718976 0.62133064 0.35950764
0.67034523 0.57800981 0.64344504
0.52115536 0.68075125 0.33394709
0.41951365 0.58663847 0.67869168
0.57405759 0.34614902 0.68743228
0.53777151 0.25738982 0.57838062
0.82570401 0.77367970 0.69789894
0.12230271 0.36642683 0.67398721
0.17833058 0.64363507 0.63332063
0.60753124 0.55717936 0.75729688
0.36538273 0.69299666 0.80067065
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
0.61606839 0.22284792 0.55608565
0.08074264 0.01154934 0.61958420
0.76680096 0.85354683 0.69416683
0.15145676 0.27049019 0.67644459
0.13736809 0.60927528 0.66845378
0.70127174 0.54231465 0.76993057
0.45432937 0.64710032 0.80202539
0.34710776 0.69287914 0.75980618
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.93749786 0.85717070 14.24689019
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.36992827 3.35040523 12.55326971
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23719913 5.73356159 14.48018069
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38715603 8.16416830 12.63416712
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94380518 1.18362793 14.44637267
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.19062978 3.44451656 12.55509777
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.98000845 6.37123730 15.20646079
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.22070183 8.33751362 12.75241928
9.41408032 3.75874808 15.25679586
5.29986373 2.09552625 15.15164892
5.52728213 5.01366312 16.20504644
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.88324870 1.80893001 12.91493522
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51729805 4.23749275 13.92261901
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95175465 3.97378252 12.01600506
2.61443487 0.67776306 8.34076855
1.47321948 0.66854873 14.93481614
0.14594088 1.40313959 7.86828051
8.74069207 2.23726235 15.43317865
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73904418 6.71069705 13.26344726
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67492178 9.21474135 13.84035294
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83628904 8.36744486 12.16549498
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93885578 5.19632429 15.93116116
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66326933 1.96664261 13.03239715
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03907426 4.16304634 13.71907487
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89379370 4.24117406 12.04759518
7.40348147 0.94330416 8.42360953
6.50825735 0.94918827 15.22117220
4.96210037 1.80524071 7.91039668
3.83070978 1.49139809 15.48150738
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.25007325 6.99540718 13.69632847
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65872626 9.53678664 13.89989111
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76942480 8.82092241 12.15998526
7.57318572 6.05444458 8.42242995
6.53205843 5.63231255 15.07442449
5.07830460 6.63345802 7.82360556
4.08787525 5.71639298 15.90017150
5.59380086 3.37298682 16.10494348
5.24021768 2.50808877 13.55011608
8.04592410 7.53898257 16.35015304
1.19175674 3.57058029 15.78995668
1.73771024 6.27178609 14.83723306
5.91997881 5.42933398 17.74170897
3.56040624 6.75278121 18.75785577
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00316753 2.17150144 13.02779666
0.78678212 0.11254046 14.51542037
7.47195393 8.31723345 16.26271836
1.47584314 2.63574297 15.84752739
1.33855863 5.93697330 15.66032125
6.83341624 5.28448749 18.03768702
4.42713077 6.30555259 18.78959419
3.38232909 6.75163606 17.80049605
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1356 (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) : 0.4232793E+04 (-0.2386442E+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 = 46057.01573787
-Hartree energ DENC = -76161.07246900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88659269
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00542675
eigenvalues EBANDS = -1936.09170440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.79264681 eV
energy without entropy = 4232.79807357 energy(sigma->0) = 4232.79445573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663398E+04 (-0.4560643E+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 = 46057.01573787
-Hartree energ DENC = -76161.07246900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88659269
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02545755
eigenvalues EBANDS = -6599.52074815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.60551264 eV
energy without entropy = -430.63097019 energy(sigma->0) = -430.61399849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129236E+03 (-0.5106989E+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 = 46057.01573787
-Hartree energ DENC = -76161.07246900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88659269
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01234529
eigenvalues EBANDS = -7112.43127476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.52915151 eV
energy without entropy = -943.54149680 energy(sigma->0) = -943.53326660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219744E+02 (-0.1215251E+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 = 46057.01573787
-Hartree energ DENC = -76161.07246900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88659269
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01226022
eigenvalues EBANDS = -7124.62863199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72659380 eV
energy without entropy = -955.73885403 energy(sigma->0) = -955.73068054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4007605E+00 (-0.4002300E+00)
number of electron 559.9999791 magnetization
augmentation part 51.8860137 magnetization
Broyden mixing:
rms(total) = 0.81268E+01 rms(broyden)= 0.81212E+01
rms(prec ) = 0.84383E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -76161.07246900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88659269
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01223635
eigenvalues EBANDS = -7125.02936860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.12735429 eV
energy without entropy = -956.13959063 energy(sigma->0) = -956.13143307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080618E+03 (-0.4708478E+02)
number of electron 559.9999818 magnetization
augmentation part 42.2445289 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77466.43661900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.86224946
PAW double counting = 45926.59931362 -45529.96809154
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5771.86696093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.06560370 eV
energy without entropy = -848.07719952 energy(sigma->0) = -848.06946898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4681186E+00 (-0.1440749E+01)
number of electron 559.9999819 magnetization
augmentation part 41.5632514 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.2794 1.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77675.14618691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.03788854
PAW double counting = 65609.12892761 -65212.16964732
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.19297170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59748508 eV
energy without entropy = -847.60908092 energy(sigma->0) = -847.60135036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3385080E+00 (-0.9581024E-01)
number of electron 559.9999819 magnetization
augmentation part 41.7780242 magnetization
Broyden mixing:
rms(total) = 0.59257E+00 rms(broyden)= 0.59255E+00
rms(prec ) = 0.60986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
1.0866 1.0866 2.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77772.44380294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01567029
PAW double counting = 75673.09918658 -75276.19197324
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.48256245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25897705 eV
energy without entropy = -847.27057289 energy(sigma->0) = -847.26284233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4692554E-01 (-0.4111793E-01)
number of electron 559.9999819 magnetization
augmentation part 41.7028128 magnetization
Broyden mixing:
rms(total) = 0.85644E-01 rms(broyden)= 0.85600E-01
rms(prec ) = 0.96236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.5216 1.0377 1.0377 1.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77896.97283030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93796403
PAW double counting = 83525.50383539 -83129.17233995
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5361.25318537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21205151 eV
energy without entropy = -847.22364736 energy(sigma->0) = -847.21591679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.6377422E-02 (-0.7006165E-02)
number of electron 559.9999819 magnetization
augmentation part 41.6599175 magnetization
Broyden mixing:
rms(total) = 0.58741E-01 rms(broyden)= 0.58712E-01
rms(prec ) = 0.67049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
2.5550 1.6728 1.0275 1.0275 0.6558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77920.19170967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48699539
PAW double counting = 83080.76144499 -82684.39292502
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.62673933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21842893 eV
energy without entropy = -847.23002478 energy(sigma->0) = -847.22229422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1701610E-03 (-0.6413489E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6733180 magnetization
Broyden mixing:
rms(total) = 0.32992E-01 rms(broyden)= 0.32989E-01
rms(prec ) = 0.41951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
2.5003 2.2677 1.0300 1.0300 1.0206 1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77931.06166015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59166609
PAW double counting = 82867.09844070 -82470.64798724
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5327.94322288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21825877 eV
energy without entropy = -847.22985462 energy(sigma->0) = -847.22212405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1498405E-02 (-0.7075443E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6740154 magnetization
Broyden mixing:
rms(total) = 0.11695E-01 rms(broyden)= 0.11683E-01
rms(prec ) = 0.20784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.9615 2.5207 1.1481 1.1481 0.9002 0.9323 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77948.18118458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73122851
PAW double counting = 82547.23554813 -82150.71808466
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5311.03176928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21975718 eV
energy without entropy = -847.23135302 energy(sigma->0) = -847.22362246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3404598E-02 (-0.4341191E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6791226 magnetization
Broyden mixing:
rms(total) = 0.13447E-01 rms(broyden)= 0.13441E-01
rms(prec ) = 0.17584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
3.1335 2.5404 1.1483 1.1483 1.1466 1.1466 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77960.76810485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80187006
PAW double counting = 82453.55485357 -82056.99005792
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.56622734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22316178 eV
energy without entropy = -847.23475762 energy(sigma->0) = -847.22702706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4009432E-02 (-0.2766922E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6782879 magnetization
Broyden mixing:
rms(total) = 0.93762E-02 rms(broyden)= 0.93681E-02
rms(prec ) = 0.12270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
3.5174 2.4395 2.2440 1.1330 1.1330 0.8945 1.0317 1.0220 1.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77968.02291300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82839885
PAW double counting = 82502.84185426 -82106.27730125
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.34171477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22717121 eV
energy without entropy = -847.23876706 energy(sigma->0) = -847.23103649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4962730E-02 (-0.1228496E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6763388 magnetization
Broyden mixing:
rms(total) = 0.36069E-02 rms(broyden)= 0.36007E-02
rms(prec ) = 0.53774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
4.8548 2.7806 2.4864 1.0789 1.0789 1.0870 1.0870 0.9217 0.9217 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77976.74079344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86208190
PAW double counting = 82602.84457288 -82206.28773082
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.65476917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23213394 eV
energy without entropy = -847.24372979 energy(sigma->0) = -847.23599922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2200900E-02 (-0.4089365E-04)
number of electron 559.9999819 magnetization
augmentation part 41.6750164 magnetization
Broyden mixing:
rms(total) = 0.36958E-02 rms(broyden)= 0.36944E-02
rms(prec ) = 0.43535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7121
5.3502 2.8267 2.4714 1.0155 1.0155 1.0212 1.0212 1.1581 1.1451 0.8479
0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77980.81062930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86685263
PAW double counting = 82617.58374835 -82221.03110538
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.58770585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23433484 eV
energy without entropy = -847.24593069 energy(sigma->0) = -847.23820012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1034150E-02 (-0.1857714E-04)
number of electron 559.9999819 magnetization
augmentation part 41.6751935 magnetization
Broyden mixing:
rms(total) = 0.24688E-02 rms(broyden)= 0.24672E-02
rms(prec ) = 0.29445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
5.6552 2.8254 2.4561 1.3429 1.3429 1.2760 1.0536 1.0536 0.8794 0.8794
0.9893 0.9893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77981.86181792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86193477
PAW double counting = 82601.91598313 -82205.36383650
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.53213718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23536899 eV
energy without entropy = -847.24696484 energy(sigma->0) = -847.23923427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7440150E-03 (-0.2758617E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6754437 magnetization
Broyden mixing:
rms(total) = 0.13301E-02 rms(broyden)= 0.13298E-02
rms(prec ) = 0.17037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
6.9125 3.2399 2.5404 2.4674 0.9644 0.9644 1.1732 1.1732 0.8630 1.0423
1.0423 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77982.53802943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85856493
PAW double counting = 82590.83340223 -82194.28194347
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.85261196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23611300 eV
energy without entropy = -847.24770885 energy(sigma->0) = -847.23997829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5554985E-03 (-0.3930491E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6757961 magnetization
Broyden mixing:
rms(total) = 0.73724E-03 rms(broyden)= 0.73658E-03
rms(prec ) = 0.88350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8616
7.0879 3.4153 2.6169 2.4812 1.2521 1.2521 0.9868 0.9868 1.0313 1.0313
0.8733 0.8733 1.0870 1.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77983.24418543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85580814
PAW double counting = 82584.04712562 -82187.49641487
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.14350667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23666850 eV
energy without entropy = -847.24826435 energy(sigma->0) = -847.24053378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.9731588E-04 (-0.3244967E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6755134 magnetization
Broyden mixing:
rms(total) = 0.67936E-03 rms(broyden)= 0.67819E-03
rms(prec ) = 0.75438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
7.3655 3.5494 2.8003 2.4779 1.2531 1.2531 0.9832 0.9832 1.1241 1.1241
0.9038 0.9038 0.9504 0.8287 0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77983.38064262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85878897
PAW double counting = 82585.46751604 -82188.91663260
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.01030032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23676582 eV
energy without entropy = -847.24836167 energy(sigma->0) = -847.24063110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3237438E-04 (-0.3482266E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6756696 magnetization
Broyden mixing:
rms(total) = 0.58566E-03 rms(broyden)= 0.58562E-03
rms(prec ) = 0.63374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
7.4007 3.7436 2.8186 2.4534 1.5758 1.2739 1.2739 1.0543 1.0543 0.8555
0.9003 0.9003 0.9769 0.9769 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77983.43037424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85838649
PAW double counting = 82584.81342701 -82188.26149929
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.96124286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23679819 eV
energy without entropy = -847.24839404 energy(sigma->0) = -847.24066348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1966448E-04 (-0.2035796E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6756944 magnetization
Broyden mixing:
rms(total) = 0.27331E-03 rms(broyden)= 0.27320E-03
rms(prec ) = 0.30880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
7.8613 4.6807 2.9323 2.4956 2.2101 1.2513 1.2513 1.0111 1.0111 1.0381
1.0062 0.8687 0.8687 0.9918 0.9918 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77983.47015031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85903475
PAW double counting = 82586.96309180 -82190.41064850
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.92265030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23681786 eV
energy without entropy = -847.24841370 energy(sigma->0) = -847.24068314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8570292E-05 (-0.1576846E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6756944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.01573787
-Hartree energ DENC = -77983.53279590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85964903
PAW double counting = 82587.56977024 -82191.01704557
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.86090892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23682643 eV
energy without entropy = -847.24842228 energy(sigma->0) = -847.24069171
--------------------------------------------------------------------------------------------------------
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 -90.3126 2 -90.2999 3 -90.2496 4 -89.9483 5 -90.0523
6 -90.2173 7 -90.4131 8 -90.1672 9 -90.2364 10 -90.2040
11 -89.9191 12 -90.4389 13 -90.2039 14 -90.3687 15 -90.4613
16 -90.2810 17 -91.1884 18 -89.9652 19 -90.4044 20 -90.1888
21 -90.4736 22 -90.2414 23 -90.1669 24 -90.6361 25 -89.9425
26 -90.5954 27 -90.1820 28 -91.1828 29 -90.7653 30 -90.7145
31 -90.4794 32 -75.4336 33 -76.3294 34 -76.1495 35 -76.0027
36 -76.4490 37 -76.1233 38 -76.1393 39 -75.9637 40 -76.0576
41 -76.2349 42 -76.0649 43 -75.6974 44 -76.1976 45 -76.3088
46 -76.1983 47 -76.7468 48 -75.4631 49 -75.9530 50 -76.0980
51 -76.2091 52 -76.4130 53 -76.1900 54 -76.1574 55 -76.2262
56 -76.0442 57 -76.3579 58 -76.0439 59 -76.3675 60 -76.1111
61 -76.0628 62 -76.4739 63 -75.4661 64 -76.5240 65 -76.1317
66 -76.9384 67 -76.5054 68 -76.4343 69 -76.1128 70 -76.5986
71 -76.0675 72 -76.3677 73 -76.0528 74 -76.5552 75 -76.2752
76 -76.7942 77 -76.2923 78 -76.4038 79 -75.4934 80 -76.1099
81 -76.0838 82 -76.5113 83 -76.4860 84 -76.2481 85 -76.1575
86 -76.9553 87 -76.0421 88 -76.5263 89 -76.0344 90 -76.4927
91 -76.1756 92 -76.2805 93 -76.1861 94 -76.2996 95 -76.6193
96 -76.6119 97 -76.2811 98 -76.3908 99 -76.0632 100 -76.4571
101 -74.6955 102 -38.9214 103 -40.6581 104 -38.9567 105 -40.6056
106 -38.9396 107 -40.7115 108 -38.9687 109 -40.6886 110 -40.4988
111 -40.3101 112 -40.5527 113 -40.2839 114 -40.1781 115 -40.6943
116 -38.5998 117 -38.7470
E-fermi : -1.2074 XC(G=0): -6.1493 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1976 2.00000
256 -3.1658 2.00000
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259 -3.0998 2.00000
260 -3.0773 2.00000
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262 -3.0524 2.00000
263 -3.0285 2.00000
264 -3.0043 2.00000
265 -2.9910 2.00000
266 -2.9861 2.00000
267 -2.9652 2.00000
268 -2.9479 2.00000
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270 -2.8406 2.00000
271 -2.8051 2.00000
272 -2.7494 2.00000
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275 -2.6526 2.00000
276 -2.5571 2.00000
277 -2.4982 2.00000
278 -2.4492 2.00000
279 -2.4205 2.00000
280 -1.3757 1.99988
281 2.5639 -0.00000
282 3.1388 -0.00000
283 3.6305 -0.00000
284 4.0315 -0.00000
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286 4.4659 0.00000
287 4.4960 0.00000
288 4.5744 0.00000
289 4.6262 0.00000
290 4.8038 0.00000
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292 5.1134 0.00000
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294 5.1925 0.00000
295 5.2402 0.00000
296 5.2895 0.00000
297 5.3765 0.00000
298 5.3778 0.00000
299 5.4517 0.00000
300 5.4926 0.00000
301 5.5891 0.00000
302 5.6443 0.00000
303 5.7193 0.00000
304 5.7252 0.00000
305 5.8549 0.00000
306 5.9114 0.00000
307 5.9942 0.00000
308 6.0412 0.00000
309 6.0931 0.00000
310 6.1249 0.00000
311 6.1900 0.00000
312 6.2221 0.00000
313 6.2544 0.00000
314 6.2759 0.00000
315 6.3410 0.00000
316 6.3490 0.00000
317 6.3671 0.00000
318 6.4105 0.00000
319 6.4585 0.00000
320 6.5126 0.00000
321 6.5475 0.00000
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323 6.5892 0.00000
324 6.5946 0.00000
325 6.6319 0.00000
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333 6.8627 0.00000
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335 6.8794 0.00000
336 6.9266 0.00000
337 6.9907 0.00000
338 6.9957 0.00000
339 7.0329 0.00000
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
19.211 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -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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0.199 -0.117 5.977 0.057 -0.119 -1.968 -0.014 0.046
0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57742.07626 57653.97666-69339.22568 -100.11876 453.41409 -172.19558
Hartree 67675.36038 67358.25643-57049.96581 -5.80042 473.82265 -115.30650
E(xc) -2611.06151 -2609.55875 -2611.13664 0.54715 -0.15099 -0.32656
Local ************************118488.41262 107.95783 -946.21237 259.27781
n-local -799.79423 -795.17098 -780.69153 -11.01251 -3.86365 -0.34758
augment 335.36155 332.17120 329.50780 1.12468 1.53589 1.83051
Kinetic 10532.58266 10479.97593 10438.77390 14.87629 22.90731 26.04881
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2164956 -24.5859851 -40.7281402 7.5742590 1.4529206 -1.0190873
in kB -12.4000370 -17.7078502 -29.3341024 5.4552967 1.0464539 -0.7339891
external PRESSURE = -19.8139965 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
-----------------------------------------------------------------------------------------------
0.495E+01 0.112E+02 0.738E+02 -.447E+01 -.104E+02 -.737E+02 -.457E+00 -.759E+00 -.334E-01 -.222E-04 -.115E-03 -.236E-03
0.232E+01 0.785E+01 0.232E+03 -.248E+01 -.765E+01 -.231E+03 0.764E-01 -.258E+00 -.306E+00 -.137E-04 -.533E-04 0.185E-03
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0.248E+01 -.905E+01 0.508E+03 -.281E+01 0.117E+02 -.510E+03 0.320E+00 -.270E+01 0.146E+01 0.108E-03 -.630E-04 0.178E-03
0.188E+02 0.543E+00 -.770E+02 -.160E+02 0.943E+00 0.776E+02 -.294E+01 -.936E+00 -.120E+01 -.980E-04 -.813E-04 -.484E-03
0.814E+01 0.290E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.289E+00 -.743E-04 -.360E-04 0.390E-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 0.136E-04 0.603E-04 -.200E-03
-.145E+02 -.494E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.232E-04 0.114E-04 -.103E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 -.333E-05 -.721E-04 0.390E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.120E-04 0.159E-04 0.201E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.730E-06 0.666E-04 -.908E-04
-.361E+02 0.356E+02 -.266E+02 0.420E+02 -.382E+02 0.223E+02 -.596E+01 0.261E+01 0.431E+01 -.256E-04 -.467E-04 0.230E-04
0.453E+02 0.545E+02 -.977E+02 -.511E+02 -.591E+02 0.944E+02 0.581E+01 0.462E+01 0.328E+01 -.147E-04 -.116E-03 0.711E-04
0.457E+02 -.775E+02 -.146E+03 -.506E+02 0.843E+02 0.145E+03 0.484E+01 -.675E+01 0.480E+00 -.973E-04 0.252E-06 0.136E-03
-.256E+02 0.751E+02 -.164E+03 0.282E+02 -.829E+02 0.165E+03 -.255E+01 0.774E+01 -.597E+00 0.522E-04 -.638E-04 0.278E-03
0.303E+02 -.453E+00 -.206E+03 -.339E+02 -.225E+01 0.213E+03 0.358E+01 0.271E+01 -.696E+01 0.583E-05 0.495E-04 0.388E-03
-.861E+02 0.115E+02 -.169E+03 0.938E+02 -.126E+02 0.171E+03 -.779E+01 0.112E+01 -.277E+01 -.542E-04 0.762E-04 0.123E-03
-.569E+02 0.218E+02 -.122E+03 0.643E+02 -.256E+02 0.122E+03 -.731E+01 0.375E+01 -.453E+00 -.180E-03 0.882E-04 0.112E-03
0.341E+02 -.223E+02 -.531E+02 -.359E+02 0.224E+02 0.451E+02 0.168E+01 -.769E-01 0.807E+01 -.676E-04 0.663E-04 0.286E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.192E+02 0.998E+02 -.277E-12 0.654E-12 0.431E-11 0.141E+03 0.192E+02 -.999E+02 -.613E-03 0.789E-03 0.261E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.020252 0.092005 0.059691
3.65212 1.18156 7.18930 -0.084789 -0.053450 -0.085841
2.93750 0.85717 14.24689 -0.007641 0.002603 0.001526
0.98910 3.84707 3.50002 -0.006278 -0.017502 -0.035234
0.92085 3.69558 10.83033 -0.066919 0.549678 -0.606073
3.43530 3.58730 5.34971 -0.010337 0.014137 -0.085846
3.36993 3.35041 12.55327 0.017370 0.000332 -0.008941
1.26609 6.12413 8.94221 -0.115170 -0.226592 0.244770
3.70954 6.05660 7.17783 -0.034477 0.002065 0.038256
3.23720 5.73356 14.48018 0.000481 0.031764 -0.012101
1.11662 8.70475 3.42756 0.001514 -0.009696 -0.043251
0.87078 8.50959 10.85368 0.383620 -0.275029 -0.058101
3.51474 8.46827 5.34655 -0.020563 -0.033188 -0.094920
3.38716 8.16417 12.63417 0.012550 -0.025988 0.005874
6.09869 1.66134 9.05363 0.037735 -0.038257 -0.235112
8.48284 0.93746 7.21389 0.067247 -0.037621 -0.120016
7.94381 1.18363 14.44637 0.009420 0.005747 -0.002900
5.82459 3.56938 3.47336 0.044241 -0.007478 -0.015409
5.85726 4.11193 10.79327 -0.259592 0.866023 -0.181004
8.26296 3.36034 5.36980 0.009908 0.069149 -0.089964
8.19063 3.44452 12.55510 -0.001077 -0.013676 0.003485
6.17059 6.58832 9.01652 -0.060022 -0.086929 0.102660
8.54518 5.86533 7.14066 0.077863 0.016179 0.014943
7.98001 6.37124 15.20646 0.004085 -0.013177 0.008055
5.89578 8.44666 3.45139 0.049648 -0.008935 0.001175
5.76001 8.98597 10.84576 0.415943 -0.657827 0.589975
8.36136 8.25931 5.29831 0.011559 0.002103 -0.109442
8.22070 8.33751 12.75242 0.011396 0.012962 -0.003013
9.41408 3.75875 15.25680 0.000177 -0.012704 0.003850
5.29986 2.09553 15.15165 -0.003090 0.016051 -0.000386
5.52728 5.01366 16.20505 0.069564 -0.018643 0.043304
0.70693 0.14143 2.41478 -0.016658 -0.014953 0.022513
0.80354 0.27316 10.26625 -0.094416 -0.024972 0.003549
2.94701 2.33916 6.28181 0.005805 0.006184 0.037824
2.88325 1.80893 12.91494 -0.011020 -0.011096 0.005588
1.51405 2.61122 2.51433 0.000962 0.037536 0.011736
1.53129 2.68814 9.71572 -0.026145 -0.180591 -0.064505
4.08418 4.76374 6.26957 0.021789 -0.069361 -0.006612
3.51730 4.23749 13.92262 0.021177 -0.006632 0.011027
4.54227 3.00340 4.30632 0.032921 -0.020795 0.012026
4.37915 3.64663 11.25426 -0.461038 -0.666227 1.086756
2.17960 4.23687 4.54798 -0.037247 0.019536 0.021104
1.95175 3.97378 12.01601 -0.004278 0.005405 -0.006748
2.61443 0.67776 8.34077 0.025325 -0.005574 -0.010506
1.47322 0.66855 14.93482 0.007887 -0.006968 0.004823
0.14594 1.40314 7.86828 -0.033454 0.024660 -0.016711
8.74069 2.23726 15.43318 0.003525 -0.007374 -0.013435
0.50429 5.06347 2.56386 -0.008504 -0.017682 0.023891
0.70026 5.12930 10.09721 -0.308605 0.186419 -0.515385
3.01379 7.22496 6.27768 -0.011827 0.051625 -0.008428
3.73904 6.71070 13.26345 -0.029801 -0.015249 0.001075
1.62502 7.42434 2.49227 0.003637 0.006958 0.024580
1.41301 7.57706 9.64875 -0.045647 0.135803 -0.000279
4.11910 9.66193 6.27926 0.021388 -0.022304 0.027358
3.67492 9.21474 13.84035 0.009365 -0.002132 0.006563
4.65353 7.88023 4.34164 0.015983 0.004667 0.032285
4.29534 8.47306 11.32413 0.156526 -0.048556 -0.006126
2.28489 9.10392 4.49575 -0.011278 0.025987 0.035410
1.83629 8.36744 12.16549 0.003736 0.030717 0.003918
2.70938 5.61923 8.39061 0.073570 0.018392 -0.074503
0.28934 6.25201 7.65414 -0.020198 0.064352 -0.087322
8.93886 5.19632 15.93116 -0.010041 -0.003852 -0.006008
5.44646 9.61874 2.44216 0.012801 -0.010779 0.014456
5.61774 0.77526 10.33697 0.069224 -0.057945 0.261481
7.97477 1.89250 6.00260 -0.025297 0.022851 0.042886
7.66327 1.96664 13.03240 -0.002654 0.001929 0.002949
6.34807 2.30089 2.53032 -0.009010 0.026247 0.007088
6.42912 3.15709 9.60395 0.087812 -0.053490 0.207312
8.57548 4.32833 6.63677 -0.011282 -0.089060 -0.032860
9.03907 4.16305 13.71907 0.002585 0.004518 0.009959
9.51132 3.20221 4.34874 0.052495 -0.032687 0.004431
9.23204 3.17467 11.40587 1.112023 -0.328790 -1.766326
6.98899 3.94268 4.55149 -0.044367 0.012668 0.014893
6.89379 4.24117 12.04760 0.002610 0.004657 0.004688
7.40348 0.94330 8.42361 -0.098380 0.025558 0.087148
6.50826 0.94919 15.22117 0.002443 0.005788 0.005052
4.96210 1.80524 7.91040 0.078756 0.017840 0.097558
3.83071 1.49140 15.48151 0.000217 0.002405 0.000344
5.40975 4.75821 2.47045 -0.007480 -0.002427 -0.008041
5.73783 5.63544 10.25661 -0.196415 0.061400 -0.333711
8.05979 6.77225 5.88408 -0.032852 0.041431 0.007366
8.25007 6.99541 13.69633 0.006518 -0.008770 0.002289
6.38818 7.16377 2.51243 0.009511 0.017776 0.014186
6.32809 8.08806 9.62085 -0.015154 0.133144 -0.040455
8.67768 9.19784 6.59030 0.012695 -0.020042 0.023158
8.65873 9.53679 13.89989 -0.012164 -0.002983 0.002159
9.60864 8.12604 4.27782 0.060784 -0.026283 0.023730
9.13650 8.06737 11.37972 -0.621647 0.494311 1.516818
7.09137 8.85605 4.48321 -0.050686 0.037167 0.003177
6.76942 8.82092 12.15999 -0.007661 0.000173 -0.006957
7.57319 6.05444 8.42243 -0.026011 -0.004826 -0.000219
6.53206 5.63231 15.07442 -0.032748 -0.001295 0.012360
5.07830 6.63346 7.82361 0.013709 0.023579 -0.042236
4.08788 5.71639 15.90017 -0.089217 0.052431 -0.047027
5.59380 3.37299 16.10494 -0.004340 0.017491 0.001286
5.24022 2.50809 13.55012 -0.014333 -0.007840 -0.013846
8.04592 7.53898 16.35015 0.001226 0.004638 0.005430
1.19176 3.57058 15.78996 -0.000908 0.004293 0.004954
1.73771 6.27179 14.83723 -0.004870 -0.029656 -0.008467
5.91998 5.42933 17.74171 -0.003911 -0.014021 -0.022422
3.56041 6.75278 18.75786 -0.071877 0.048947 0.057786
1.01464 1.08523 2.51103 0.003321 -0.016243 -0.013593
1.95568 2.89529 1.69761 0.007592 -0.015242 -0.005444
0.94436 5.95778 2.56480 0.011053 0.012278 -0.012060
2.05618 7.67303 1.65822 0.000337 -0.016253 0.000726
5.78160 0.81113 2.52924 0.002458 -0.015386 -0.027700
6.72430 2.56641 1.67514 0.000563 -0.011984 0.004044
5.78424 5.68039 2.53562 0.013168 0.019781 -0.010758
6.77779 7.41649 1.65929 0.004229 -0.018323 0.004931
6.00317 2.17150 13.02780 0.005644 -0.009432 -0.012479
0.78678 0.11254 14.51542 0.003113 0.005446 0.003447
7.47195 8.31723 16.26272 -0.015117 -0.002356 -0.012954
1.47584 2.63574 15.84753 0.001864 0.000340 0.003657
1.33856 5.93697 15.66032 0.016760 0.007513 0.021665
6.83342 5.28449 18.03769 -0.008411 0.010661 0.013393
4.42713 6.30555 18.78959 0.053223 -0.002790 0.054740
3.38233 6.75164 17.80050 -0.089999 0.043617 -0.009458
-----------------------------------------------------------------------------------
total drift: 0.046537 0.026780 0.006032
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2368264273 eV
energy without entropy= -847.2484222751 energy(sigma->0) = -847.24069171
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.625 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.473 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.971 0.492 2.088
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 0.983 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.469 2.033
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.442 1.946
29 0.624 0.959 0.477 2.061
30 0.627 0.973 0.491 2.091
31 0.625 0.972 0.492 2.090
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 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.233 2.979 0.005 4.218
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 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 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 2.989 0.007 4.236
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 1.241 2.951 0.006 4.198
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 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 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 2.968 0.008 4.219
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 2.976 0.005 4.210
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 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.962 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.983 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.974 0.006 4.219
95 1.232 2.988 0.005 4.225
96 1.243 2.987 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.244 2.960 0.011 4.214
100 1.240 2.965 0.010 4.215
101 1.250 2.934 0.016 4.200
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.153 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 0.152 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.33 16.13 363.60
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1061.623
User time (sec): 875.570
System time (sec): 186.054
Elapsed time (sec): 1064.255
Maximum memory used (kb): 943536.
Average memory used (kb): N/A
Minor page faults: 304260
Major page faults: 0
Voluntary context switches: 23986