./iterations/neb0_image01_iter19_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 01:44:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.330 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.565 0.515 0.694- 92 1.64 94 1.64 95 1.65 100 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.435 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 0.898 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.380 0.688 0.565- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.843 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.667 0.581 0.646- 24 1.63 31 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.588 0.679- 31 1.64 10 1.67
95 0.570 0.347 0.689- 30 1.62 31 1.65
96 0.539 0.262 0.580- 110 0.98 30 1.66
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.174 0.641 0.631- 114 0.97 10 1.63
100 0.612 0.548 0.761- 115 0.98 31 1.65
101 0.360 0.697 0.800- 116 0.97 117 0.99
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.709 0.539 0.771- 100 0.98
116 0.446 0.647 0.800- 101 0.97
117 0.342 0.696 0.758- 101 0.99
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
0.302436560 0.087644920 0.608584030
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345987410 0.344388220 0.536080130
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.330445560 0.588886550 0.618109660
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347052950 0.838386710 0.539207430
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814718400 0.121001210 0.616747560
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.839962670 0.352347870 0.535819660
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817197860 0.654852060 0.649913430
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842806280 0.854947820 0.544400090
0.965037910 0.385534420 0.651272690
0.543355430 0.216477320 0.647798300
0.565159990 0.515342880 0.694370580
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297696580 0.185712960 0.551825490
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360086730 0.435443680 0.594612020
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200070130 0.407269850 0.513019570
0.268303470 0.069554680 0.356021960
0.152230350 0.067811320 0.637931030
0.014977020 0.143995640 0.335854020
0.897583750 0.228763130 0.658635530
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.380007430 0.687868960 0.565366760
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378006420 0.945163990 0.591020770
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188088480 0.861941260 0.519433950
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916477800 0.533634230 0.679943060
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785912380 0.200572210 0.556178290
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925942450 0.426535500 0.585714820
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707215860 0.434828270 0.514291960
0.759774050 0.096805540 0.359557990
0.667776140 0.098996940 0.650433470
0.509230030 0.185260820 0.337651730
0.393220190 0.152431390 0.661487880
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842526630 0.717094140 0.584813810
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887151510 0.977604010 0.593687040
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694292610 0.905210520 0.519000950
0.777189760 0.621330640 0.359507640
0.667062500 0.581457670 0.646138150
0.521155360 0.680751250 0.333947090
0.417546560 0.588026180 0.679311640
0.570067010 0.347031320 0.689099520
0.538881150 0.261548920 0.579676980
0.827191320 0.776349710 0.698082480
0.121012930 0.367235880 0.674442410
0.174276830 0.641277250 0.630699840
0.612297740 0.547901810 0.760640800
0.359839330 0.696559890 0.799985570
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
0.615293700 0.223357420 0.557296770
0.082032900 0.011101190 0.619748760
0.766149260 0.854712080 0.694171490
0.150688020 0.271436250 0.676699750
0.130099530 0.609427820 0.665542490
0.708800450 0.538831200 0.771104240
0.446399090 0.646829930 0.800169320
0.341662730 0.696359120 0.758300070
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
0.30243656 0.08764492 0.60858403
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34598741 0.34438822 0.53608013
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33044556 0.58888655 0.61810966
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34705295 0.83838671 0.53920743
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81471840 0.12100121 0.61674756
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.83996267 0.35234787 0.53581966
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81719786 0.65485206 0.64991343
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84280628 0.85494782 0.54440009
0.96503791 0.38553442 0.65127269
0.54335543 0.21647732 0.64779830
0.56515999 0.51534288 0.69437058
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29769658 0.18571296 0.55182549
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36008673 0.43544368 0.59461202
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20007013 0.40726985 0.51301957
0.26830347 0.06955468 0.35602196
0.15223035 0.06781132 0.63793103
0.01497702 0.14399564 0.33585402
0.89758375 0.22876313 0.65863553
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38000743 0.68786896 0.56536676
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37800642 0.94516399 0.59102077
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18808848 0.86194126 0.51943395
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91647780 0.53363423 0.67994306
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78591238 0.20057221 0.55617829
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92594245 0.42653550 0.58571482
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70721586 0.43482827 0.51429196
0.75977405 0.09680554 0.35955799
0.66777614 0.09899694 0.65043347
0.50923003 0.18526082 0.33765173
0.39322019 0.15243139 0.66148788
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84252663 0.71709414 0.58481381
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88715151 0.97760401 0.59368704
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69429261 0.90521052 0.51900095
0.77718976 0.62133064 0.35950764
0.66706250 0.58145767 0.64613815
0.52115536 0.68075125 0.33394709
0.41754656 0.58802618 0.67931164
0.57006701 0.34703132 0.68909952
0.53888115 0.26154892 0.57967698
0.82719132 0.77634971 0.69808248
0.12101293 0.36723588 0.67444241
0.17427683 0.64127725 0.63069984
0.61229774 0.54790181 0.76064080
0.35983933 0.69655989 0.79998557
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
0.61529370 0.22335742 0.55729677
0.08203290 0.01110119 0.61974876
0.76614926 0.85471208 0.69417149
0.15068802 0.27143625 0.67669975
0.13009953 0.60942782 0.66554249
0.70880045 0.53883120 0.77110424
0.44639909 0.64682993 0.80016932
0.34166273 0.69635912 0.75830007
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94703862 0.85404015 14.25771191
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37141204 3.35582902 12.55911374
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.21996728 5.73829899 14.48087532
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38179500 8.16950839 12.63237912
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93887680 1.17907451 14.44896448
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18486504 3.43339040 12.55301153
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96303745 6.38108803 15.22596387
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21257409 8.33088514 12.75403110
9.40363821 3.75677076 15.25780817
5.29462918 2.10942428 15.17641128
5.50709979 5.02166593 16.26749175
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90085074 1.80964651 12.92799100
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50880032 4.24310256 13.93038013
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.94954737 3.96856774 12.01885832
2.61443487 0.67776306 8.34076855
1.48338124 0.66077520 14.94524403
0.14594088 1.40313959 7.86828051
8.74634329 2.22914114 15.43030243
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70291400 6.70281526 13.24523154
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68341552 9.20998037 13.84624547
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83279434 8.39903146 12.16913236
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93045296 5.19990270 15.92948843
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65818172 1.95443980 13.02996700
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02267953 4.15629840 13.72193937
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89133765 4.23710581 12.04866747
7.40348147 0.94330416 8.42360953
6.50702440 0.96465786 15.23814720
4.96210037 1.80524071 7.91039668
3.83166336 1.48534024 15.49712638
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20984909 6.98759477 13.70083080
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64468820 9.52608631 13.90870999
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76540937 8.82066097 12.15898818
7.57318572 6.05444458 8.42242995
6.50007046 5.66590960 15.13751781
5.07830460 6.63345802 7.82360556
4.06870730 5.72991527 15.91469572
5.55491537 3.38158423 16.14400304
5.25103037 2.54861637 13.58048679
8.06041692 7.56500001 16.35445296
1.17918871 3.57846393 15.80062096
1.69820920 6.24881073 14.77583403
5.96642511 5.33893057 17.82004926
3.50638958 6.78750247 18.74180594
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
5.99561871 2.17646617 13.05617039
0.79935483 0.10817355 14.51927563
7.46560356 8.32858802 16.26282753
1.46835229 2.64496168 15.85350520
1.26773145 5.93845969 15.59211648
6.90677840 5.25054364 18.06518338
4.34985558 6.30291782 18.74611077
3.32927097 6.78554610 17.76521138
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1351 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4229579E+04 (-0.2386176E+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 = 45801.64498617
-Hartree energ DENC = -75909.45973161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66463768
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01491096
eigenvalues EBANDS = -1935.31599365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.57890404 eV
energy without entropy = 4229.59381500 energy(sigma->0) = 4229.58387436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660489E+04 (-0.4557214E+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 = 45801.64498617
-Hartree energ DENC = -75909.45973161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66463768
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01248585
eigenvalues EBANDS = -6595.83222328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.90992879 eV
energy without entropy = -430.92241464 energy(sigma->0) = -430.91409074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5124820E+03 (-0.5102820E+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 = 45801.64498617
-Hartree energ DENC = -75909.45973161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66463768
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01179809
eigenvalues EBANDS = -7108.31351403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.39190730 eV
energy without entropy = -943.40370539 energy(sigma->0) = -943.39584000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220984E+02 (-0.1216430E+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 = 45801.64498617
-Hartree energ DENC = -75909.45973161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66463768
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176302
eigenvalues EBANDS = -7120.52332170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.60175003 eV
energy without entropy = -955.61351306 energy(sigma->0) = -955.60567104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4018794E+00 (-0.4013383E+00)
number of electron 559.9999769 magnetization
augmentation part 51.8791247 magnetization
Broyden mixing:
rms(total) = 0.81208E+01 rms(broyden)= 0.81152E+01
rms(prec ) = 0.84325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -75909.45973161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66463768
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01175623
eigenvalues EBANDS = -7120.92519433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.00362946 eV
energy without entropy = -956.01538569 energy(sigma->0) = -956.00754820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080267E+03 (-0.4712070E+02)
number of electron 559.9999814 magnetization
augmentation part 42.2310230 magnetization
Broyden mixing:
rms(total) = 0.37611E+01 rms(broyden)= 0.37588E+01
rms(prec ) = 0.37938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77214.50006258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.63110221
PAW double counting = 45893.57636477 -45496.92394307
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5768.13417497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.97696066 eV
energy without entropy = -847.98855647 energy(sigma->0) = -847.98082593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4587098E+00 (-0.1435153E+01)
number of electron 559.9999816 magnetization
augmentation part 41.5540707 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14617E+01
rms(prec ) = 0.14899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77422.06037041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.74057403
PAW double counting = 65509.35275483 -65112.35174721
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5571.57321514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51825091 eV
energy without entropy = -847.52984674 energy(sigma->0) = -847.52211618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3341617E+00 (-0.9617203E-01)
number of electron 559.9999815 magnetization
augmentation part 41.7692381 magnetization
Broyden mixing:
rms(total) = 0.59253E+00 rms(broyden)= 0.59251E+00
rms(prec ) = 0.60977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0863 1.0863 2.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77519.30027478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.72014898
PAW double counting = 75552.77477522 -75155.81854149
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5477.93395009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18408916 eV
energy without entropy = -847.19568499 energy(sigma->0) = -847.18795444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4323682E-01 (-0.4123523E-01)
number of electron 559.9999815 magnetization
augmentation part 41.6934412 magnetization
Broyden mixing:
rms(total) = 0.85786E-01 rms(broyden)= 0.85742E-01
rms(prec ) = 0.96161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
2.5216 1.0369 1.0369 1.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77643.58499183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63774026
PAW double counting = 83382.55654764 -82986.17698516
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5358.94691624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14085234 eV
energy without entropy = -847.15244817 energy(sigma->0) = -847.14471762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6878519E-02 (-0.7020621E-02)
number of electron 559.9999815 magnetization
augmentation part 41.6509381 magnetization
Broyden mixing:
rms(total) = 0.58998E-01 rms(broyden)= 0.58969E-01
rms(prec ) = 0.67092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
2.5555 1.6723 1.0268 1.0268 0.6564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77666.64120591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18484760
PAW double counting = 82944.04183012 -82547.62598798
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5336.48096769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14773086 eV
energy without entropy = -847.15932669 energy(sigma->0) = -847.15159614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4679234E-05 (-0.6448487E-03)
number of electron 559.9999815 magnetization
augmentation part 41.6642828 magnetization
Broyden mixing:
rms(total) = 0.33105E-01 rms(broyden)= 0.33102E-01
rms(prec ) = 0.41831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
2.5045 2.2570 1.0301 1.0301 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77677.45398205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29064630
PAW double counting = 82729.65174884 -82333.15467335
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5325.85522827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14773554 eV
energy without entropy = -847.15933137 energy(sigma->0) = -847.15160082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1521052E-02 (-0.6867976E-03)
number of electron 559.9999815 magnetization
augmentation part 41.6649702 magnetization
Broyden mixing:
rms(total) = 0.11565E-01 rms(broyden)= 0.11553E-01
rms(prec ) = 0.20551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.9597 2.5199 1.1479 1.1479 0.9016 0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77694.28868942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42902988
PAW double counting = 82412.57135876 -82016.00869195
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5309.22601686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14925659 eV
energy without entropy = -847.16085242 energy(sigma->0) = -847.15312187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3302854E-02 (-0.4261599E-03)
number of electron 559.9999815 magnetization
augmentation part 41.6700777 magnetization
Broyden mixing:
rms(total) = 0.13286E-01 rms(broyden)= 0.13280E-01
rms(prec ) = 0.17368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
3.1214 2.5414 1.1547 1.1547 1.1436 1.1436 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77706.82493611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50007458
PAW double counting = 82316.10858042 -81919.49847017
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5296.81156116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15255944 eV
energy without entropy = -847.16415528 energy(sigma->0) = -847.15642472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3828364E-02 (-0.2731964E-03)
number of electron 559.9999815 magnetization
augmentation part 41.6693083 magnetization
Broyden mixing:
rms(total) = 0.92622E-02 rms(broyden)= 0.92540E-02
rms(prec ) = 0.12134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
3.5104 2.4437 2.2257 1.1426 1.1426 0.8938 1.0346 1.0217 1.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77713.95613824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52610723
PAW double counting = 82364.72734058 -81968.11731961
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5289.71013076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15638781 eV
energy without entropy = -847.16798364 energy(sigma->0) = -847.16025308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4843070E-02 (-0.1241381E-03)
number of electron 559.9999815 magnetization
augmentation part 41.6673055 magnetization
Broyden mixing:
rms(total) = 0.37131E-02 rms(broyden)= 0.37068E-02
rms(prec ) = 0.54120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7140
4.8149 2.7763 2.4840 1.0791 1.0791 1.0865 1.0865 0.9284 0.9284 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77722.71990249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56167849
PAW double counting = 82463.53252755 -82066.92976422
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5280.97952321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16123088 eV
energy without entropy = -847.17282671 energy(sigma->0) = -847.16509615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2116048E-02 (-0.3984366E-04)
number of electron 559.9999815 magnetization
augmentation part 41.6661155 magnetization
Broyden mixing:
rms(total) = 0.36586E-02 rms(broyden)= 0.36573E-02
rms(prec ) = 0.43155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
5.3179 2.8315 2.4681 1.0212 1.0212 1.0196 1.0196 1.1819 1.1321 0.8443
0.9573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77726.66172006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56558923
PAW double counting = 82477.58573026 -82080.98681012
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.03988923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16334692 eV
energy without entropy = -847.17494276 energy(sigma->0) = -847.16721220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1011666E-02 (-0.1956604E-04)
number of electron 559.9999815 magnetization
augmentation part 41.6663117 magnetization
Broyden mixing:
rms(total) = 0.25179E-02 rms(broyden)= 0.25163E-02
rms(prec ) = 0.29832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7260
5.6427 2.8322 2.4565 1.3251 1.3251 1.2972 1.0525 1.0525 0.8773 0.8773
0.9869 0.9869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77727.72665160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56067779
PAW double counting = 82462.68039342 -82066.08222263
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.97030856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16435859 eV
energy without entropy = -847.17595443 energy(sigma->0) = -847.16822387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.7110900E-03 (-0.2618680E-05)
number of electron 559.9999815 magnetization
augmentation part 41.6665373 magnetization
Broyden mixing:
rms(total) = 0.13587E-02 rms(broyden)= 0.13584E-02
rms(prec ) = 0.17254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8719
6.8988 3.2444 2.5360 2.4815 0.9642 0.9642 1.1771 1.1771 1.0480 1.0480
0.8625 0.9662 0.9662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77728.40703377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55780908
PAW double counting = 82452.22054103 -82055.62329032
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.28684870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16506968 eV
energy without entropy = -847.17666552 energy(sigma->0) = -847.16893496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5524196E-03 (-0.4162269E-05)
number of electron 559.9999815 magnetization
augmentation part 41.6668972 magnetization
Broyden mixing:
rms(total) = 0.72282E-03 rms(broyden)= 0.72205E-03
rms(prec ) = 0.86435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8596
7.1059 3.4057 2.6146 2.4786 1.2459 1.2459 0.9837 0.9837 1.0295 1.0295
0.8698 0.8698 1.0857 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77729.11794131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55503541
PAW double counting = 82444.84153129 -82048.24510224
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.57289824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16562210 eV
energy without entropy = -847.17721794 energy(sigma->0) = -847.16948738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.9243193E-04 (-0.3283510E-05)
number of electron 559.9999815 magnetization
augmentation part 41.6666179 magnetization
Broyden mixing:
rms(total) = 0.69897E-03 rms(broyden)= 0.69779E-03
rms(prec ) = 0.77277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8181
7.3584 3.5274 2.8063 2.4765 1.2553 1.2553 0.9781 0.9781 1.1244 1.1244
0.9186 0.9186 0.9556 0.7971 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77729.24937863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55797647
PAW double counting = 82446.57595134 -82049.97927550
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.44474121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16571453 eV
energy without entropy = -847.17731037 energy(sigma->0) = -847.16957981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3239699E-04 (-0.3358491E-06)
number of electron 559.9999815 magnetization
augmentation part 41.6667663 magnetization
Broyden mixing:
rms(total) = 0.60534E-03 rms(broyden)= 0.60530E-03
rms(prec ) = 0.65316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8202
7.4160 3.7279 2.8231 2.4458 1.6107 1.2672 1.2672 1.0514 1.0514 0.8574
0.9030 0.9030 0.9721 0.9721 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77729.29280418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55764031
PAW double counting = 82445.85559773 -82049.25788033
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.40205344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16574693 eV
energy without entropy = -847.17734277 energy(sigma->0) = -847.16961221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1959426E-04 (-0.2014341E-06)
number of electron 559.9999815 magnetization
augmentation part 41.6667980 magnetization
Broyden mixing:
rms(total) = 0.29005E-03 rms(broyden)= 0.28994E-03
rms(prec ) = 0.32446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9000
7.8140 4.6550 2.9275 2.4981 2.2176 1.2494 1.2494 0.9821 0.9821 0.9665
0.9665 1.0079 1.0079 1.0253 1.0253 0.8627 0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77729.32914751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55821550
PAW double counting = 82448.00220459 -82051.40394973
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.36684237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16576652 eV
energy without entropy = -847.17736236 energy(sigma->0) = -847.16963180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9083349E-05 (-0.1674637E-06)
number of electron 559.9999815 magnetization
augmentation part 41.6667980 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.64498617
-Hartree energ DENC = -77729.38744955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55879133
PAW double counting = 82448.49523588 -82051.89668582
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.30942044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16577561 eV
energy without entropy = -847.17737144 energy(sigma->0) = -847.16964088
--------------------------------------------------------------------------------------------------------
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 -90.3001 2 -90.2939 3 -90.2472 4 -89.9443 5 -90.0532
6 -90.2131 7 -90.4194 8 -90.1739 9 -90.2346 10 -90.2495
11 -89.9151 12 -90.4320 13 -90.2001 14 -90.3675 15 -90.4539
16 -90.2747 17 -91.1891 18 -89.9605 19 -90.3937 20 -90.1846
21 -90.4710 22 -90.2382 23 -90.1654 24 -90.6619 25 -89.9379
26 -90.5823 27 -90.1780 28 -91.1993 29 -90.7852 30 -90.7009
31 -90.5822 32 -75.4294 33 -76.3042 34 -76.1445 35 -76.0020
36 -76.4450 37 -76.1153 38 -76.1361 39 -75.9304 40 -76.0532
41 -76.2300 42 -76.0609 43 -75.6992 44 -76.1901 45 -76.3133
46 -76.1893 47 -76.7536 48 -75.4591 49 -75.9596 50 -76.0954
51 -76.2004 52 -76.4092 53 -76.2094 54 -76.1526 55 -76.2283
56 -76.0400 57 -76.3515 58 -76.0399 59 -76.3702 60 -76.1123
61 -76.0649 62 -76.5194 63 -75.4614 64 -76.5139 65 -76.1265
66 -76.9386 67 -76.5003 68 -76.4277 69 -76.1097 70 -76.5945
71 -76.0632 72 -76.3680 73 -76.0483 74 -76.5468 75 -76.2688
76 -76.7893 77 -76.2858 78 -76.3983 79 -75.4885 80 -76.1079
81 -76.0808 82 -76.5079 83 -76.4812 84 -76.2424 85 -76.1528
86 -76.9440 87 -76.0381 88 -76.5309 89 -76.0300 90 -76.4937
91 -76.1734 92 -76.2856 93 -76.1836 94 -76.3542 95 -76.5859
96 -76.5978 97 -76.3010 98 -76.3948 99 -76.0918 100 -76.4482
101 -74.8023 102 -38.9172 103 -40.6541 104 -38.9528 105 -40.6020
106 -38.9347 107 -40.7061 108 -38.9638 109 -40.6835 110 -40.4978
111 -40.3265 112 -40.5590 113 -40.2885 114 -40.2051 115 -40.6603
116 -38.7471 117 -38.6191
E-fermi : -1.2843 XC(G=0): -6.1528 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1936 2.00000
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258 -3.1305 2.00000
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262 -3.0487 2.00000
263 -3.0266 2.00000
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265 -2.9941 2.00000
266 -2.9804 2.00000
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270 -2.8367 2.00000
271 -2.8020 2.00000
272 -2.7463 2.00000
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275 -2.6511 2.00000
276 -2.5527 2.00000
277 -2.4940 2.00000
278 -2.4556 2.00000
279 -2.4164 2.00000
280 -1.4527 1.99994
281 2.5396 -0.00000
282 3.1416 -0.00000
283 3.6197 -0.00000
284 3.9807 -0.00000
285 4.3712 0.00000
286 4.4704 0.00000
287 4.5002 0.00000
288 4.5625 0.00000
289 4.6022 0.00000
290 4.7943 0.00000
291 4.8331 0.00000
292 5.0589 0.00000
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295 5.2428 0.00000
296 5.2943 0.00000
297 5.3650 0.00000
298 5.3711 0.00000
299 5.4294 0.00000
300 5.4791 0.00000
301 5.5865 0.00000
302 5.6318 0.00000
303 5.7056 0.00000
304 5.7128 0.00000
305 5.8534 0.00000
306 5.9084 0.00000
307 5.9739 0.00000
308 6.0173 0.00000
309 6.0727 0.00000
310 6.1060 0.00000
311 6.1914 0.00000
312 6.2278 0.00000
313 6.2475 0.00000
314 6.2594 0.00000
315 6.3398 0.00000
316 6.3524 0.00000
317 6.3714 0.00000
318 6.4160 0.00000
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320 6.5182 0.00000
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322 6.5520 0.00000
323 6.5690 0.00000
324 6.5871 0.00000
325 6.6368 0.00000
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336 6.9248 0.00000
337 6.9903 0.00000
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339 7.0704 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
19.209 26.805 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.805 37.410 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.017 0.074 -0.082 -0.008 -0.032
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0.017 -0.011 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 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 57463.88316 57416.65549-69079.08226 -91.27326 426.30618 -159.28036
Hartree 67405.90031 67122.55233-56798.94808 -0.96151 453.30093 -104.55567
E(xc) -2610.73373 -2609.23003 -2610.78057 0.55020 -0.13822 -0.35692
Local ************************117976.38219 94.06581 -897.35762 233.85307
n-local -800.10861 -795.46717 -780.72641 -10.87336 -4.34216 0.20614
augment 335.34095 332.21472 329.49644 1.13814 1.51666 1.87331
Kinetic 10530.57291 10479.51096 10436.55540 15.35026 22.62913 26.62644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4719843 -24.9870101 -43.5060846 7.9962749 1.9149045 -1.6339976
in kB -13.3042922 -17.9966850 -31.3348936 5.7592501 1.3791939 -1.1768731
external PRESSURE = -20.8786236 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 -.102E+02 -.732E+02 -.445E+00 -.739E+00 -.465E-01 -.215E-04 -.116E-03 -.277E-03
0.230E+01 0.782E+01 0.231E+03 -.246E+01 -.761E+01 -.231E+03 0.780E-01 -.258E+00 -.310E+00 -.157E-04 -.582E-04 0.157E-03
0.437E+02 0.565E+02 -.458E+03 -.438E+02 -.575E+02 0.458E+03 0.699E-01 0.971E+00 0.186E+00 0.140E-04 -.316E-03 0.434E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.906E-04 -.435E-04 0.198E-03
0.188E+02 0.482E+00 -.773E+02 -.159E+02 0.936E+00 0.779E+02 -.296E+01 -.891E+00 -.120E+01 -.100E-03 -.734E-04 -.485E-03
0.813E+01 0.288E+00 0.375E+03 -.795E+01 -.106E+00 -.375E+03 -.188E+00 -.170E+00 0.289E+00 -.727E-04 -.334E-04 0.383E-03
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0.795E+02 0.870E+02 -.867E+03 -.823E+02 -.713E+02 0.898E+03 0.284E+01 -.157E+02 -.314E+02 0.280E-03 -.623E-03 0.878E-03
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0.902E+02 -.464E+02 0.891E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.251E-03 -.327E-03 0.164E-03
0.734E+02 -.459E+02 -.693E+02 -.887E+02 0.550E+02 0.786E+02 0.150E+02 -.896E+01 -.987E+01 -.121E-03 0.238E-03 -.614E-03
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0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.351E-04 -.264E-03 -.623E-04
0.529E+02 -.167E+02 -.117E+03 -.660E+02 0.305E+02 0.132E+03 0.132E+02 -.138E+02 -.143E+02 0.233E-03 -.243E-03 -.582E-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 0.192E-04 -.236E-06 -.112E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.635E-05 -.622E-04 -.191E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.122E-04 0.977E-05 0.207E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.114E-04 0.743E-04 -.108E-03
-.348E+02 0.379E+02 -.273E+02 0.407E+02 -.408E+02 0.229E+02 -.583E+01 0.288E+01 0.433E+01 -.187E-04 -.448E-04 0.225E-04
0.459E+02 0.542E+02 -.966E+02 -.518E+02 -.588E+02 0.932E+02 0.582E+01 0.461E+01 0.335E+01 -.101E-04 -.112E-03 0.752E-04
0.475E+02 -.759E+02 -.145E+03 -.525E+02 0.824E+02 0.145E+03 0.498E+01 -.660E+01 0.518E+00 -.911E-04 -.150E-04 0.137E-03
-.261E+02 0.752E+02 -.163E+03 0.287E+02 -.829E+02 0.164E+03 -.259E+01 0.773E+01 -.560E+00 0.475E-04 -.552E-04 0.276E-03
0.309E+02 -.291E+01 -.204E+03 -.347E+02 0.390E+00 0.211E+03 0.385E+01 0.251E+01 -.690E+01 0.118E-04 0.645E-04 0.358E-03
-.874E+02 0.686E+01 -.163E+03 0.950E+02 -.747E+01 0.165E+03 -.784E+01 0.653E+00 -.231E+01 -.548E-04 0.752E-04 0.117E-03
-.556E+02 0.252E+02 -.119E+03 0.631E+02 -.294E+02 0.119E+03 -.722E+01 0.412E+01 -.220E+00 -.161E-03 0.854E-04 0.113E-03
0.327E+02 -.225E+02 -.553E+02 -.343E+02 0.227E+02 0.485E+02 0.151E+01 -.629E-01 0.755E+01 -.552E-04 0.638E-04 0.272E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.223E+02 0.996E+02 -.284E-13 0.391E-12 0.168E-11 0.141E+03 0.223E+02 -.997E+02 -.603E-03 0.100E-02 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.009462 0.078848 0.074185
3.65212 1.18156 7.18930 -0.085690 -0.053217 -0.082254
2.94704 0.85404 14.25771 -0.003358 -0.011073 -0.027605
0.98910 3.84707 3.50002 -0.006919 -0.017849 -0.035174
0.92085 3.69558 10.83033 -0.067637 0.526287 -0.597072
3.43530 3.58730 5.34971 -0.010874 0.011926 -0.086135
3.37141 3.35583 12.55911 0.014308 -0.009156 0.014685
1.26609 6.12413 8.94221 -0.113891 -0.246160 0.230889
3.70954 6.05660 7.17783 -0.031031 0.002204 0.033912
3.21997 5.73830 14.48088 0.065406 -0.074674 -0.006246
1.11662 8.70475 3.42756 0.000968 -0.009192 -0.043250
0.87078 8.50959 10.85368 0.341532 -0.167434 -0.063389
3.51474 8.46827 5.34655 -0.019893 -0.030825 -0.095580
3.38180 8.16951 12.63238 0.023119 -0.013215 0.013180
6.09869 1.66134 9.05363 0.034669 -0.040589 -0.231109
8.48284 0.93746 7.21389 0.070320 -0.035479 -0.116251
7.93888 1.17907 14.44896 -0.016765 -0.000021 0.001723
5.82459 3.56938 3.47336 0.043955 -0.007708 -0.016293
5.85726 4.11193 10.79327 -0.272788 0.852369 -0.188293
8.26296 3.36034 5.36980 0.008898 0.066891 -0.090549
8.18487 3.43339 12.55301 0.018396 0.008007 0.009747
6.17059 6.58832 9.01652 -0.060339 -0.082444 0.102976
8.54518 5.86533 7.14066 0.071536 0.014483 0.011634
7.96304 6.38109 15.22596 -0.025098 -0.012724 -0.056934
5.89578 8.44666 3.45139 0.049515 -0.008863 0.000327
5.76001 8.98597 10.84576 0.371082 -0.646015 0.544612
8.36136 8.25931 5.29831 0.010829 0.004272 -0.109707
8.21257 8.33089 12.75403 0.021080 0.002919 0.001141
9.40364 3.75677 15.25781 0.023411 0.010608 0.000549
5.29463 2.10942 15.17641 0.000126 0.043506 -0.017461
5.50710 5.02167 16.26749 0.195851 -0.065427 -0.016215
0.70693 0.14143 2.41478 -0.016930 -0.015112 0.022583
0.80354 0.27316 10.26625 -0.113905 -0.002301 -0.049393
2.94701 2.33916 6.28181 0.005405 0.007489 0.036801
2.90085 1.80965 12.92799 -0.003895 0.006373 -0.013990
1.51405 2.61122 2.51433 0.000590 0.037631 0.011765
1.53129 2.68814 9.71572 -0.027815 -0.171572 -0.066458
4.08418 4.76374 6.26957 0.020863 -0.067861 -0.005139
3.50880 4.24310 13.93038 0.045178 -0.048467 0.003290
4.54227 3.00340 4.30632 0.032273 -0.020497 0.012362
4.37915 3.64663 11.25426 -0.510954 -0.677723 1.169720
2.17960 4.23687 4.54798 -0.037670 0.019991 0.021302
1.94955 3.96857 12.01886 0.015966 -0.009721 -0.002740
2.61443 0.67776 8.34077 0.028379 -0.005687 -0.014202
1.48338 0.66078 14.94524 -0.023860 0.002407 -0.009222
0.14594 1.40314 7.86828 -0.037062 0.026961 -0.023636
8.74634 2.22914 15.43030 -0.013327 0.009923 0.005526
0.50429 5.06347 2.56386 -0.008710 -0.017517 0.023862
0.70026 5.12930 10.09721 -0.300371 0.185240 -0.502580
3.01379 7.22496 6.27768 -0.013007 0.050240 -0.006742
3.70291 6.70282 13.24523 0.110302 0.037450 0.087095
1.62502 7.42434 2.49227 0.003286 0.006828 0.024432
1.41301 7.57706 9.64875 -0.032660 0.139905 0.049441
4.11910 9.66193 6.27926 0.020942 -0.023725 0.026287
3.68342 9.20998 13.84625 0.001847 -0.001534 -0.006603
4.65353 7.88023 4.34164 0.015037 0.004310 0.032804
4.29534 8.47306 11.32413 0.114402 -0.058158 0.013391
2.28489 9.10392 4.49575 -0.011774 0.025543 0.035509
1.83279 8.39903 12.16913 0.033083 -0.034309 -0.001444
2.70938 5.61923 8.39061 0.068473 0.020877 -0.070236
0.28934 6.25201 7.65414 -0.015041 0.067306 -0.080065
8.93045 5.19990 15.92949 -0.041213 0.012694 -0.008559
5.44646 9.61874 2.44216 0.012253 -0.011005 0.014811
5.61774 0.77526 10.33697 0.067848 -0.055736 0.256153
7.97477 1.89250 6.00260 -0.026186 0.023843 0.041719
7.65818 1.95444 13.02997 0.009722 0.014711 -0.004161
6.34807 2.30089 2.53032 -0.009493 0.026396 0.007593
6.42912 3.15709 9.60395 0.086915 -0.052454 0.202020
8.57548 4.32833 6.63677 -0.010656 -0.086716 -0.031308
9.02268 4.15630 13.72194 0.013995 0.011235 0.013849
9.51132 3.20221 4.34874 0.052307 -0.032273 0.004461
9.23204 3.17467 11.40587 1.074933 -0.338293 -1.729216
6.98899 3.94268 4.55149 -0.044414 0.013043 0.015543
6.89134 4.23711 12.04867 0.018770 0.002328 -0.005561
7.40348 0.94330 8.42361 -0.098641 0.025479 0.086235
6.50702 0.96466 15.23815 -0.024303 0.012656 -0.021501
4.96210 1.80524 7.91040 0.077852 0.018300 0.095699
3.83166 1.48534 15.49713 0.025505 -0.007414 -0.016421
5.40975 4.75821 2.47045 -0.008041 -0.002351 -0.007249
5.73783 5.63544 10.25661 -0.191110 0.060018 -0.329630
8.05979 6.77225 5.88408 -0.032450 0.040336 0.008767
8.20985 6.98759 13.70083 0.067794 0.005256 0.017227
6.38818 7.16377 2.51243 0.008996 0.018038 0.014675
6.32809 8.08806 9.62085 -0.015406 0.128175 -0.045282
8.67768 9.19784 6.59030 0.012184 -0.021986 0.022300
8.64469 9.52609 13.90871 0.019199 -0.001581 -0.014428
9.60864 8.12604 4.27782 0.060463 -0.026654 0.023905
9.13650 8.06737 11.37972 -0.710539 0.441058 1.640636
7.09137 8.85605 4.48321 -0.050874 0.036853 0.003499
6.76541 8.82066 12.15899 0.021621 -0.002216 0.003757
7.57319 6.05444 8.42243 -0.024495 -0.005144 -0.000405
6.50007 5.66591 15.13752 0.057265 -0.018553 0.043191
5.07830 6.63346 7.82361 0.012054 0.022608 -0.042023
4.06871 5.72992 15.91470 -0.066176 0.022415 0.093240
5.55492 3.38158 16.14400 0.028460 -0.002857 -0.069494
5.25103 2.54862 13.58049 0.006014 -0.058210 -0.008744
8.06042 7.56500 16.35445 -0.026733 -0.039938 -0.033685
1.17919 3.57846 15.80062 0.007055 -0.011496 -0.005743
1.69821 6.24881 14.77583 0.082400 0.042333 0.154912
5.96643 5.33893 17.82005 -0.268012 0.200543 -0.265579
3.50639 6.78750 18.74181 -0.232134 0.032942 -0.932861
1.01464 1.08523 2.51103 0.002868 -0.016226 -0.013534
1.95568 2.89529 1.69761 0.007230 -0.015306 -0.005260
0.94436 5.95778 2.56480 0.010554 0.012211 -0.011965
2.05618 7.67303 1.65822 -0.000097 -0.016112 0.001068
5.78160 0.81113 2.52924 0.002129 -0.015165 -0.027749
6.72430 2.56641 1.67514 0.000086 -0.011916 0.003704
5.78424 5.68039 2.53562 0.012845 0.019742 -0.010961
6.77779 7.41649 1.65929 0.003804 -0.018450 0.004642
5.99562 2.17647 13.05617 0.005531 -0.000058 -0.034030
0.79935 0.10817 14.51928 -0.020028 -0.004164 0.001163
7.46560 8.32859 16.26283 0.024156 -0.014028 0.015036
1.46835 2.64496 15.85351 0.011171 -0.002840 0.006967
1.26773 5.93846 15.59212 0.033992 -0.007173 0.059041
6.90678 5.25054 18.06518 -0.257210 0.041514 -0.123931
4.34986 6.30292 18.74611 0.287924 -0.092210 0.286647
3.32927 6.78555 17.76521 -0.076912 0.119256 0.773056
-----------------------------------------------------------------------------------
total drift: 0.094217 0.025031 0.001198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1657756053 eV
energy without entropy= -847.1773714430 energy(sigma->0) = -847.16964088
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.965 0.488 2.076
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.466 2.027
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.959 0.477 2.060
30 0.627 0.973 0.490 2.090
31 0.621 0.958 0.481 2.061
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 4.229
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.950 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.982 0.006 4.229
93 1.231 3.007 0.005 4.242
94 1.237 2.967 0.006 4.209
95 1.232 2.989 0.005 4.226
96 1.244 2.985 0.010 4.239
97 1.244 2.953 0.011 4.208
98 1.245 2.959 0.011 4.215
99 1.244 2.960 0.011 4.215
100 1.237 2.960 0.010 4.207
101 1.253 2.920 0.015 4.189
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 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.157 0.006 0.000 0.163
117 0.152 0.005 0.000 0.157
--------------------------------------------------
tot 108.12 239.27 16.10 363.50
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1050.557
User time (sec): 861.562
System time (sec): 188.995
Elapsed time (sec): 1052.119
Maximum memory used (kb): 942336.
Average memory used (kb): N/A
Minor page faults: 265519
Major page faults: 0
Voluntary context switches: 23578