./iterations/neb0_image01_iter12_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 2025.06.30 23:12:46
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 0.303 0.088 0.609- 55 1.63 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.329 0.589 0.618- 39 1.62 99 1.64 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 0.839 0.539- 57 1.62 55 1.63 51 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.544 0.217 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.563 0.516 0.694- 94 1.63 92 1.64 95 1.65 100 1.66
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 0.297 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.436 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.898 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.380 0.688 0.565- 14 1.63 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- 14 1.63 3 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 0.533 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 0.201 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 0.426 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 0.153 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 0.842 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.977 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.667 0.582 0.647- 24 1.63 31 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.417 0.589 0.679- 31 1.63 10 1.67
95 0.571 0.347 0.689- 30 1.62 31 1.65
96 0.539 0.261 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 0.675- 113 0.98 29 1.63
99 0.172 0.641 0.630- 114 0.98 10 1.64
100 0.613 0.548 0.760- 115 0.98 31 1.66
101 0.362 0.696 0.799- 116 0.94 117 1.01
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 0.272 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.98
115 0.709 0.540 0.772- 100 0.98
116 0.445 0.648 0.802- 101 0.94
117 0.335 0.699 0.758- 101 1.01
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
0.302651930 0.087774490 0.608673020
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345895240 0.344136290 0.535942470
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.329170360 0.589034830 0.617781540
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.346945450 0.838850250 0.539112610
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814621540 0.120945970 0.616802340
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840018100 0.352277290 0.535865720
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817002820 0.654822440 0.649959800
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842820010 0.854776880 0.544446960
0.964854740 0.385512450 0.651308640
0.543555990 0.216741570 0.647842500
0.562639370 0.515817700 0.693949760
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297397730 0.185861180 0.551877390
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360099250 0.435636940 0.594560650
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200164100 0.407340090 0.512966670
0.268303470 0.069554680 0.356021960
0.152443380 0.067598960 0.637954090
0.014977020 0.143995640 0.335854020
0.897739030 0.228588700 0.658652960
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379751990 0.687576210 0.565027080
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378088170 0.945137630 0.591014840
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188124190 0.861924360 0.519391650
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.915930540 0.533385090 0.679800290
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785962500 0.200563150 0.556194700
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926029660 0.426385600 0.585706740
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707207070 0.434718320 0.514302520
0.759774050 0.096805540 0.359557990
0.667753290 0.099416150 0.650440910
0.509230030 0.185260820 0.337651730
0.393313010 0.152805500 0.661454020
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842432460 0.716953070 0.584812770
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887140520 0.977445640 0.593702540
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694353610 0.905146920 0.518985660
0.777189760 0.621330640 0.359507640
0.667195320 0.581939940 0.646579320
0.521155360 0.680751250 0.333947090
0.417032290 0.588929370 0.679057760
0.570692160 0.346846840 0.689313070
0.538853640 0.261407460 0.579680390
0.826932230 0.776173810 0.698032190
0.120968890 0.367303400 0.674517160
0.172335180 0.641382180 0.630282510
0.612746900 0.547597910 0.760414080
0.361640810 0.695709930 0.799370120
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
0.615146010 0.223136350 0.557293540
0.082140250 0.010922730 0.619773640
0.765988080 0.854516620 0.694070190
0.150701380 0.271551560 0.676760760
0.130569270 0.609128710 0.665716310
0.708672340 0.539605350 0.772232620
0.445180550 0.648460920 0.802305530
0.334880530 0.699476960 0.757812180
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
0.30265193 0.08777449 0.60867302
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34589524 0.34413629 0.53594247
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32917036 0.58903483 0.61778154
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34694545 0.83885025 0.53911261
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81462154 0.12094597 0.61680234
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84001810 0.35227729 0.53586572
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81700282 0.65482244 0.64995980
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84282001 0.85477688 0.54444696
0.96485474 0.38551245 0.65130864
0.54355599 0.21674157 0.64784250
0.56263937 0.51581770 0.69394976
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29739773 0.18586118 0.55187739
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36009925 0.43563694 0.59456065
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20016410 0.40734009 0.51296667
0.26830347 0.06955468 0.35602196
0.15244338 0.06759896 0.63795409
0.01497702 0.14399564 0.33585402
0.89773903 0.22858870 0.65865296
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37975199 0.68757621 0.56502708
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37808817 0.94513763 0.59101484
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18812419 0.86192436 0.51939165
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91593054 0.53338509 0.67980029
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78596250 0.20056315 0.55619470
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92602966 0.42638560 0.58570674
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70720707 0.43471832 0.51430252
0.75977405 0.09680554 0.35955799
0.66775329 0.09941615 0.65044091
0.50923003 0.18526082 0.33765173
0.39331301 0.15280550 0.66145402
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84243246 0.71695307 0.58481277
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88714052 0.97744564 0.59370254
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69435361 0.90514692 0.51898566
0.77718976 0.62133064 0.35950764
0.66719532 0.58193994 0.64657932
0.52115536 0.68075125 0.33394709
0.41703229 0.58892937 0.67905776
0.57069216 0.34684684 0.68931307
0.53885364 0.26140746 0.57968039
0.82693223 0.77617381 0.69803219
0.12096889 0.36730340 0.67451716
0.17233518 0.64138218 0.63028251
0.61274690 0.54759791 0.76041408
0.36164081 0.69570993 0.79937012
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
0.61514601 0.22313635 0.55729354
0.08214025 0.01092273 0.61977364
0.76598808 0.85451662 0.69407019
0.15070138 0.27155156 0.67676076
0.13056927 0.60912871 0.66571631
0.70867234 0.53960535 0.77223262
0.44518055 0.64846092 0.80230553
0.33488053 0.69947696 0.75781218
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94913725 0.85530272 14.25979674
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37051391 3.35337413 12.55588869
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.20754132 5.73974387 14.47318823
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38074749 8.17402527 12.63015771
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93793296 1.17853623 14.45024784
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18540517 3.43270264 12.55409061
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96113692 6.38079940 15.22705021
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21270788 8.32921945 12.75512916
9.40185334 3.75655668 15.25865040
5.29658350 2.11199922 15.17744678
5.48253807 5.02629273 16.25763291
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89793865 1.81109081 12.92920689
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50892232 4.24498575 13.92917665
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95046304 3.96925219 12.01761900
2.61443487 0.67776306 8.34076855
1.48545708 0.65870590 14.94578428
0.14594088 1.40313959 7.86828051
8.74785638 2.22744144 15.43071078
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70042491 6.69996261 13.23727362
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68421212 9.20972351 13.84610655
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83314231 8.39886678 12.16814137
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.92512028 5.19747500 15.92614366
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65867011 1.95435151 13.03035145
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02352934 4.15483773 13.72175008
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89125200 4.23603442 12.04891486
7.40348147 0.94330416 8.42360953
6.50680174 0.96874278 15.23832150
4.96210037 1.80524071 7.91039668
3.83256783 1.48898569 15.49633312
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20893147 6.98622014 13.70080644
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64458111 9.52454310 13.90907312
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76600377 8.82004124 12.15862997
7.57318572 6.05444458 8.42242995
6.50136470 5.67060900 15.14785340
5.07830460 6.63345802 7.82360556
4.06369608 5.73871624 15.90874790
5.56100703 3.37978660 16.14900602
5.25076230 2.54723794 13.58056668
8.05789227 7.56328598 16.35327478
1.17875957 3.57912187 15.80237218
1.67928914 6.24983320 14.76605695
5.97080187 5.33596927 17.81473773
3.52394378 6.77922019 18.72738737
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
5.99417957 2.17431200 13.05609472
0.80040088 0.10643458 14.51985851
7.46403297 8.32668339 16.26045431
1.46848247 2.64608530 15.85493452
1.27230875 5.93554507 15.59618868
6.90553006 5.25808720 18.09161871
4.33798174 6.31881071 18.79615722
3.26318305 6.81592733 17.75378125
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1346
Maximum index for augmentation-charges 1360 (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) : 0.4229384E+04 (-0.2386206E+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 = 45819.86221251
-Hartree energ DENC = -75926.97054635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65530348
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01682314
eigenvalues EBANDS = -1936.20601556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.38404734 eV
energy without entropy = 4229.40087048 energy(sigma->0) = 4229.38965506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660278E+04 (-0.4556968E+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 = 45819.86221251
-Hartree energ DENC = -75926.97054635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65530348
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01327238
eigenvalues EBANDS = -6596.51391231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.89375388 eV
energy without entropy = -430.90702626 energy(sigma->0) = -430.89817800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125421E+03 (-0.5103413E+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 = 45819.86221251
-Hartree energ DENC = -75926.97054635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65530348
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01307999
eigenvalues EBANDS = -7109.05584286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.43587683 eV
energy without entropy = -943.44895682 energy(sigma->0) = -943.44023683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1220693E+02 (-0.1216171E+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 = 45819.86221251
-Hartree energ DENC = -75926.97054635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65530348
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01291773
eigenvalues EBANDS = -7121.26261447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.64281069 eV
energy without entropy = -955.65572842 energy(sigma->0) = -955.64711660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4024900E+00 (-0.4019559E+00)
number of electron 559.9999743 magnetization
augmentation part 51.8952530 magnetization
Broyden mixing:
rms(total) = 0.81236E+01 rms(broyden)= 0.81179E+01
rms(prec ) = 0.84355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -75926.97054635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65530348
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01287402
eigenvalues EBANDS = -7121.66506080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.04530073 eV
energy without entropy = -956.05817476 energy(sigma->0) = -956.04959207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081684E+03 (-0.4716579E+02)
number of electron 559.9999789 magnetization
augmentation part 42.2445933 magnetization
Broyden mixing:
rms(total) = 0.37614E+01 rms(broyden)= 0.37591E+01
rms(prec ) = 0.37941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77233.18417887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.66420739
PAW double counting = 45897.95031492 -45501.32814924
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5767.57007462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.87690110 eV
energy without entropy = -847.88849691 energy(sigma->0) = -847.88076637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4650841E+00 (-0.1438179E+01)
number of electron 559.9999790 magnetization
augmentation part 41.5670147 magnetization
Broyden mixing:
rms(total) = 0.14624E+01 rms(broyden)= 0.14622E+01
rms(prec ) = 0.14904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77441.11614243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.78568137
PAW double counting = 65517.88251791 -65120.92718673
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5570.62766648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.41181704 eV
energy without entropy = -847.42341287 energy(sigma->0) = -847.41568231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3334061E+00 (-0.9633595E-01)
number of electron 559.9999789 magnetization
augmentation part 41.7811913 magnetization
Broyden mixing:
rms(total) = 0.59281E+00 rms(broyden)= 0.59279E+00
rms(prec ) = 0.61005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
1.0859 1.0859 2.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77538.57999319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.76580482
PAW double counting = 75560.71109953 -75163.80805447
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5476.75824697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07841095 eV
energy without entropy = -847.09000678 energy(sigma->0) = -847.08227622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4268260E-01 (-0.4119199E-01)
number of electron 559.9999789 magnetization
augmentation part 41.7057057 magnetization
Broyden mixing:
rms(total) = 0.85696E-01 rms(broyden)= 0.85652E-01
rms(prec ) = 0.96101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
2.5228 1.0363 1.0363 1.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77662.99883432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.67456353
PAW double counting = 83384.51355373 -82988.18858073
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5357.62740989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03572835 eV
energy without entropy = -847.04732418 energy(sigma->0) = -847.03959363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6650267E-02 (-0.6863531E-02)
number of electron 559.9999789 magnetization
augmentation part 41.6636094 magnetization
Broyden mixing:
rms(total) = 0.58765E-01 rms(broyden)= 0.58736E-01
rms(prec ) = 0.66903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
2.5573 1.6593 1.0239 1.0239 0.6709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77686.34513872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23124968
PAW double counting = 82960.58246192 -82564.22249536
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5334.87943547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04237861 eV
energy without entropy = -847.05397445 energy(sigma->0) = -847.04624389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.7063930E-04 (-0.6403241E-03)
number of electron 559.9999789 magnetization
augmentation part 41.6769763 magnetization
Broyden mixing:
rms(total) = 0.32890E-01 rms(broyden)= 0.32887E-01
rms(prec ) = 0.41672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
2.5014 2.2743 1.0313 1.0313 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77697.26992740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33691534
PAW double counting = 82745.70358262 -82349.26228580
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5324.14157208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04230797 eV
energy without entropy = -847.05390381 energy(sigma->0) = -847.04617325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1447585E-02 (-0.6903280E-03)
number of electron 559.9999789 magnetization
augmentation part 41.6773999 magnetization
Broyden mixing:
rms(total) = 0.11526E-01 rms(broyden)= 0.11514E-01
rms(prec ) = 0.20504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
2.9518 2.5190 1.1483 1.1483 0.9096 0.9288 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77714.48672112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47893423
PAW double counting = 82418.86115417 -82022.35342798
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5307.13467419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04375556 eV
energy without entropy = -847.05535140 energy(sigma->0) = -847.04762084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3141674E-02 (-0.4175631E-03)
number of electron 559.9999789 magnetization
augmentation part 41.6826293 magnetization
Broyden mixing:
rms(total) = 0.13253E-01 rms(broyden)= 0.13247E-01
rms(prec ) = 0.17388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
3.1174 2.5412 1.1453 1.1453 1.1452 1.1452 0.8850 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77726.93168959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54866002
PAW double counting = 82327.01489961 -81930.46099372
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5294.80875289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04689723 eV
energy without entropy = -847.05849307 energy(sigma->0) = -847.05076251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3711567E-02 (-0.2614562E-03)
number of electron 559.9999789 magnetization
augmentation part 41.6814703 magnetization
Broyden mixing:
rms(total) = 0.92491E-02 rms(broyden)= 0.92411E-02
rms(prec ) = 0.12162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6018
3.4991 2.4161 2.2724 1.1281 1.1281 0.9081 1.0339 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77734.21712220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57676540
PAW double counting = 82373.53614910 -81976.98283288
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5287.55454755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05060880 eV
energy without entropy = -847.06220464 energy(sigma->0) = -847.05447408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4809429E-02 (-0.1177198E-03)
number of electron 559.9999789 magnetization
augmentation part 41.6799322 magnetization
Broyden mixing:
rms(total) = 0.36077E-02 rms(broyden)= 0.36015E-02
rms(prec ) = 0.53560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7129
4.8128 2.7767 2.4839 1.0774 1.0774 1.0882 1.0882 0.9216 0.9216 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77743.09358277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61034727
PAW double counting = 82473.86370329 -82077.31628149
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.71058387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05541823 eV
energy without entropy = -847.06701407 energy(sigma->0) = -847.05928351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2133495E-02 (-0.4219297E-04)
number of electron 559.9999789 magnetization
augmentation part 41.6784996 magnetization
Broyden mixing:
rms(total) = 0.36447E-02 rms(broyden)= 0.36433E-02
rms(prec ) = 0.43018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
5.3004 2.8191 2.4701 1.0071 1.0071 1.0180 1.0180 1.1436 1.1436 0.9719
0.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77747.19552480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61660135
PAW double counting = 82486.51217878 -82089.96924429
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.61254211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05755172 eV
energy without entropy = -847.06914756 energy(sigma->0) = -847.06141700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.9945134E-03 (-0.1685407E-04)
number of electron 559.9999789 magnetization
augmentation part 41.6785988 magnetization
Broyden mixing:
rms(total) = 0.23782E-02 rms(broyden)= 0.23767E-02
rms(prec ) = 0.28587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7295
5.6575 2.8190 2.4582 1.3388 1.3388 1.2892 1.0479 1.0479 0.8875 0.8875
0.9907 0.9907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77748.25615015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61241324
PAW double counting = 82471.81340606 -82075.27132916
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.54786556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05854624 eV
energy without entropy = -847.07014208 energy(sigma->0) = -847.06241152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.7320404E-03 (-0.2640309E-05)
number of electron 559.9999789 magnetization
augmentation part 41.6788463 magnetization
Broyden mixing:
rms(total) = 0.12886E-02 rms(broyden)= 0.12884E-02
rms(prec ) = 0.16590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8709
6.9212 3.2288 2.5405 2.4560 0.9638 0.9638 1.1727 1.1727 0.8660 1.0349
1.0349 0.9829 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77748.96222644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60900190
PAW double counting = 82461.03016690 -82064.48889468
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.83830529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05927828 eV
energy without entropy = -847.07087412 energy(sigma->0) = -847.06314356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.5324385E-03 (-0.3687465E-05)
number of electron 559.9999789 magnetization
augmentation part 41.6792206 magnetization
Broyden mixing:
rms(total) = 0.73310E-03 rms(broyden)= 0.73248E-03
rms(prec ) = 0.87790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
7.1019 3.4043 2.6237 2.4705 1.2660 1.2660 0.9885 0.9885 1.0328 1.0328
0.8775 0.8775 1.0912 1.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77749.63873238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60593760
PAW double counting = 82454.19811891 -82057.65762145
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.15849273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05981072 eV
energy without entropy = -847.07140655 energy(sigma->0) = -847.06367600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1009646E-03 (-0.3308684E-05)
number of electron 559.9999789 magnetization
augmentation part 41.6789755 magnetization
Broyden mixing:
rms(total) = 0.67906E-03 rms(broyden)= 0.67784E-03
rms(prec ) = 0.75011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8265
7.3915 3.5583 2.8020 2.4753 1.2604 1.2604 0.9851 0.9851 1.1309 1.1309
0.9195 0.9195 0.9329 0.8231 0.8231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77749.77420891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60895537
PAW double counting = 82455.51101825 -82058.97030438
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.02635134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05991168 eV
energy without entropy = -847.07150752 energy(sigma->0) = -847.06377696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3047481E-04 (-0.3695714E-06)
number of electron 559.9999789 magnetization
augmentation part 41.6791193 magnetization
Broyden mixing:
rms(total) = 0.60220E-03 rms(broyden)= 0.60215E-03
rms(prec ) = 0.64709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8175
7.3994 3.7290 2.8218 2.4601 1.4936 1.3042 1.3042 1.0476 1.0476 0.8563
0.9085 0.9085 0.9712 0.9712 0.9284 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77749.81961892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60856588
PAW double counting = 82454.76554951 -82058.22385901
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.98155894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05994216 eV
energy without entropy = -847.07153799 energy(sigma->0) = -847.06380744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1748270E-04 (-0.1853416E-06)
number of electron 559.9999789 magnetization
augmentation part 41.6791337 magnetization
Broyden mixing:
rms(total) = 0.30946E-03 rms(broyden)= 0.30937E-03
rms(prec ) = 0.34225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
7.8781 4.6529 2.9333 2.4895 2.1979 1.2708 1.2708 1.0030 1.0030 1.0274
1.0274 0.8720 0.8720 0.9961 0.9961 0.9572 0.9572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77749.84933621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60918888
PAW double counting = 82456.61009344 -82060.06791912
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.95296596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05995964 eV
energy without entropy = -847.07155548 energy(sigma->0) = -847.06382492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9011979E-05 (-0.1664032E-06)
number of electron 559.9999789 magnetization
augmentation part 41.6791337 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.86221251
-Hartree energ DENC = -77749.90612284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60973327
PAW double counting = 82457.37711314 -82060.83459923
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.89707232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05996865 eV
energy without entropy = -847.07156449 energy(sigma->0) = -847.06383393
--------------------------------------------------------------------------------------------------------
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 -90.3005 2 -90.2954 3 -90.2560 4 -89.9478 5 -90.0518
6 -90.2154 7 -90.4269 8 -90.1728 9 -90.2353 10 -90.2943
11 -89.9188 12 -90.4301 13 -90.2024 14 -90.3679 15 -90.4534
16 -90.2754 17 -91.1780 18 -89.9640 19 -90.3914 20 -90.1865
21 -90.4533 22 -90.2368 23 -90.1656 24 -90.5983 25 -89.9416
26 -90.5813 27 -90.1800 28 -91.1811 29 -90.7629 30 -90.6774
31 -90.5499 32 -75.4336 33 -76.3032 34 -76.1463 35 -76.0145
36 -76.4491 37 -76.1162 38 -76.1377 39 -75.9367 40 -76.0561
41 -76.2373 42 -76.0638 43 -75.7077 44 -76.1915 45 -76.3114
46 -76.1897 47 -76.7335 48 -75.4633 49 -75.9570 50 -76.0969
51 -76.1927 52 -76.4139 53 -76.2079 54 -76.1544 55 -76.2444
56 -76.0431 57 -76.3599 58 -76.0429 59 -76.3816 60 -76.1123
61 -76.0647 62 -76.4749 63 -75.4657 64 -76.5140 65 -76.1279
66 -76.9218 67 -76.5043 68 -76.4249 69 -76.1107 70 -76.5725
71 -76.0660 72 -76.3573 73 -76.0511 74 -76.5320 75 -76.2683
76 -76.7866 77 -76.2865 78 -76.4021 79 -75.4929 80 -76.1056
81 -76.0822 82 -76.4796 83 -76.4858 84 -76.2402 85 -76.1540
86 -76.9284 87 -76.0410 88 -76.5193 89 -76.0329 90 -76.4802
91 -76.1723 92 -76.2003 93 -76.1835 94 -76.4234 95 -76.5399
96 -76.5925 97 -76.2601 98 -76.3886 99 -76.1330 100 -76.2430
101 -74.7979 102 -38.9214 103 -40.6586 104 -38.9571 105 -40.6073
106 -38.9389 107 -40.7103 108 -38.9683 109 -40.6886 110 -40.4976
111 -40.3177 112 -40.5343 113 -40.2873 114 -40.2073 115 -40.4777
116 -39.2466 117 -38.5111
E-fermi : -1.3070 XC(G=0): -6.1533 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -2.9843 2.00000
266 -2.9630 2.00000
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270 -2.8372 2.00000
271 -2.8035 2.00000
272 -2.7479 2.00000
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275 -2.6525 2.00000
276 -2.5566 2.00000
277 -2.4974 2.00000
278 -2.4616 2.00000
279 -2.4200 2.00000
280 -1.4754 1.99996
281 2.5559 -0.00000
282 3.1390 -0.00000
283 3.6260 -0.00000
284 3.9830 -0.00000
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286 4.4650 0.00000
287 4.4945 0.00000
288 4.5782 0.00000
289 4.6133 0.00000
290 4.7790 0.00000
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292 5.0429 0.00000
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294 5.1986 0.00000
295 5.2409 0.00000
296 5.2917 0.00000
297 5.3536 0.00000
298 5.3751 0.00000
299 5.4176 0.00000
300 5.4842 0.00000
301 5.5785 0.00000
302 5.6395 0.00000
303 5.7088 0.00000
304 5.7261 0.00000
305 5.8565 0.00000
306 5.9080 0.00000
307 5.9714 0.00000
308 6.0268 0.00000
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310 6.1160 0.00000
311 6.1897 0.00000
312 6.2256 0.00000
313 6.2532 0.00000
314 6.2771 0.00000
315 6.3365 0.00000
316 6.3473 0.00000
317 6.3781 0.00000
318 6.4111 0.00000
319 6.4422 0.00000
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321 6.5395 0.00000
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323 6.5779 0.00000
324 6.5834 0.00000
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333 6.8590 0.00000
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335 6.8998 0.00000
336 6.9262 0.00000
337 6.9896 0.00000
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339 7.0637 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 37.411 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.017 0.074 -0.082 -0.008 -0.033
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0.017 -0.011 0.057 6.441 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57493.07984 57436.78316-69110.18938 -93.62484 415.92728 -145.54266
Hartree 67427.71855 67144.13576-56821.83832 0.06522 449.38902 -103.49289
E(xc) -2610.81189 -2609.28865 -2610.81443 0.55995 -0.17581 -0.27341
Local ************************118028.92092 94.34181 -884.84424 222.88794
n-local -800.03084 -795.80168 -781.51082 -10.91269 -4.30119 0.07449
augment 335.36506 332.29983 329.69986 1.17707 1.61914 1.64036
Kinetic 10529.95081 10479.73172 10437.47793 15.65940 24.62304 22.23002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2581336 -24.6293569 -44.6570380 7.2659151 2.2372399 -2.4761536
in kB -12.4300264 -17.7390883 -32.1638581 5.2332146 1.6113533 -1.7834289
external PRESSURE = -20.7776576 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
-----------------------------------------------------------------------------------------------
0.489E+01 0.111E+02 0.734E+02 -.444E+01 -.102E+02 -.732E+02 -.445E+00 -.737E+00 -.489E-01 -.240E-04 -.119E-03 -.266E-03
0.229E+01 0.781E+01 0.231E+03 -.245E+01 -.761E+01 -.231E+03 0.771E-01 -.258E+00 -.311E+00 -.103E-04 -.538E-04 0.166E-03
0.432E+02 0.567E+02 -.459E+03 -.433E+02 -.577E+02 0.459E+03 0.994E-01 0.909E+00 0.641E-01 0.947E-05 -.321E-03 0.396E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.105E-03 -.824E-04 0.212E-03
0.190E+02 0.635E+00 -.772E+02 -.161E+02 0.788E+00 0.778E+02 -.296E+01 -.896E+00 -.120E+01 -.117E-03 -.859E-04 -.489E-03
0.813E+01 0.291E+00 0.375E+03 -.795E+01 -.109E+00 -.375E+03 -.188E+00 -.170E+00 0.288E+00 -.743E-04 -.404E-04 0.406E-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 0.279E-04 0.241E-04 0.607E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.548E-05 -.778E-04 0.267E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.566E-05 0.285E-04 0.397E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.111E-05 0.667E-04 -.657E-04
-.349E+02 0.380E+02 -.272E+02 0.407E+02 -.409E+02 0.228E+02 -.583E+01 0.290E+01 0.435E+01 -.215E-04 -.481E-04 0.297E-04
0.460E+02 0.541E+02 -.966E+02 -.518E+02 -.587E+02 0.933E+02 0.581E+01 0.460E+01 0.334E+01 -.192E-04 -.117E-03 0.662E-04
0.475E+02 -.761E+02 -.145E+03 -.525E+02 0.827E+02 0.145E+03 0.499E+01 -.661E+01 0.530E+00 -.939E-04 -.109E-05 0.131E-03
-.262E+02 0.752E+02 -.163E+03 0.288E+02 -.830E+02 0.164E+03 -.260E+01 0.774E+01 -.557E+00 0.504E-04 -.750E-04 0.269E-03
0.290E+02 -.271E+01 -.205E+03 -.326E+02 0.229E+00 0.212E+03 0.360E+01 0.252E+01 -.693E+01 0.103E-04 0.579E-04 0.365E-03
-.864E+02 0.596E+01 -.165E+03 0.937E+02 -.651E+01 0.167E+03 -.769E+01 0.555E+00 -.256E+01 -.495E-04 0.698E-04 0.111E-03
-.598E+02 0.271E+02 -.122E+03 0.698E+02 -.327E+02 0.123E+03 -.821E+01 0.460E+01 -.101E+01 -.178E-03 0.922E-04 0.917E-04
0.381E+02 -.250E+02 -.583E+02 -.394E+02 0.251E+02 0.529E+02 0.211E+01 -.406E+00 0.696E+01 -.389E-04 0.533E-04 0.281E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.221E+02 0.976E+02 -.476E-12 -.313E-12 0.988E-12 0.139E+03 0.221E+02 -.977E+02 -.569E-03 0.662E-03 0.268E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.006028 0.077661 0.075179
3.65212 1.18156 7.18930 -0.084767 -0.052887 -0.081186
2.94914 0.85530 14.25980 -0.029662 -0.035454 -0.070221
0.98910 3.84707 3.50002 -0.007103 -0.018101 -0.032699
0.92085 3.69558 10.83033 -0.096920 0.526564 -0.607427
3.43530 3.58730 5.34971 -0.010623 0.012265 -0.083885
3.37051 3.35337 12.55589 0.047034 0.081079 0.116686
1.26609 6.12413 8.94221 -0.115433 -0.246371 0.234624
3.70954 6.05660 7.17783 -0.030452 0.002421 0.036586
3.20754 5.73974 14.47319 0.080294 -0.016490 -0.043716
1.11662 8.70475 3.42756 0.000624 -0.008801 -0.040597
0.87078 8.50959 10.85368 0.308967 -0.168399 -0.079017
3.51474 8.46827 5.34655 -0.019873 -0.031135 -0.093171
3.38075 8.17403 12.63016 0.064387 -0.174631 0.070084
6.09869 1.66134 9.05363 0.038257 -0.037604 -0.229248
8.48284 0.93746 7.21389 0.069806 -0.035320 -0.113339
7.93793 1.17854 14.45025 0.042845 0.000380 -0.043955
5.82459 3.56938 3.47336 0.044308 -0.008128 -0.013750
5.85726 4.11193 10.79327 -0.249044 0.853726 -0.175577
8.26296 3.36034 5.36980 0.009018 0.066887 -0.087682
8.18541 3.43270 12.55409 0.002349 0.017321 -0.017741
6.17059 6.58832 9.01652 -0.058924 -0.082347 0.106655
8.54518 5.86533 7.14066 0.071446 0.014904 0.015232
7.96114 6.38080 15.22705 -0.027760 -0.034801 -0.052679
5.89578 8.44666 3.45139 0.049695 -0.008427 0.003114
5.76001 8.98597 10.84576 0.397455 -0.648756 0.552483
8.36136 8.25931 5.29831 0.010888 0.003863 -0.106762
8.21271 8.32922 12.75513 0.008509 0.008822 -0.010924
9.40185 3.75656 15.25865 0.028904 0.001843 0.005986
5.29658 2.11200 15.17745 -0.027535 0.076464 -0.004159
5.48254 5.02629 16.25763 1.087871 -0.218895 0.511013
0.70693 0.14143 2.41478 -0.016785 -0.014970 0.021758
0.80354 0.27316 10.26625 -0.110100 -0.000086 -0.051197
2.94701 2.33916 6.28181 0.005348 0.007815 0.035996
2.89794 1.81109 12.92921 0.001006 -0.048945 -0.002418
1.51405 2.61122 2.51433 0.000796 0.037403 0.010997
1.53129 2.68814 9.71572 -0.024058 -0.173141 -0.066679
4.08418 4.76374 6.26957 0.020756 -0.068641 -0.006457
3.50892 4.24499 13.92918 0.022499 -0.100036 -0.030857
4.54227 3.00340 4.30632 0.032774 -0.020403 0.011213
4.37915 3.64663 11.25426 -0.505269 -0.685987 1.147651
2.17960 4.23687 4.54798 -0.038172 0.020086 0.020092
1.95046 3.96925 12.01762 0.002031 -0.004419 -0.003181
2.61443 0.67776 8.34077 0.029278 -0.005629 -0.014422
1.48546 0.65871 14.94578 -0.040038 -0.010945 -0.006358
0.14594 1.40314 7.86828 -0.036620 0.027110 -0.024369
8.74786 2.22744 15.43071 -0.010246 0.004478 0.001044
0.50429 5.06347 2.56386 -0.008565 -0.016965 0.022857
0.70026 5.12930 10.09721 -0.299244 0.186606 -0.505324
3.01379 7.22496 6.27768 -0.013036 0.051065 -0.008043
3.70042 6.69996 13.23727 0.042339 0.130571 0.109074
1.62502 7.42434 2.49227 0.003627 0.006340 0.023341
1.41301 7.57706 9.64875 -0.030564 0.140225 0.048198
4.11910 9.66193 6.27926 0.020814 -0.024085 0.025364
3.68421 9.20972 13.84611 -0.000783 0.040938 0.018739
4.65353 7.88023 4.34164 0.015639 0.004378 0.031494
4.29534 8.47306 11.32413 0.140287 -0.030878 -0.029851
2.28489 9.10392 4.49575 -0.012247 0.025634 0.034260
1.83314 8.39887 12.16814 -0.006372 -0.008646 -0.001049
2.70938 5.61923 8.39061 0.069552 0.020740 -0.071670
0.28934 6.25201 7.65414 -0.015261 0.067376 -0.081531
8.92512 5.19748 15.92614 0.030335 0.009621 0.042384
5.44646 9.61874 2.44216 0.012186 -0.010937 0.013902
5.61774 0.77526 10.33697 0.064293 -0.055127 0.256590
7.97477 1.89250 6.00260 -0.026159 0.024449 0.040424
7.65867 1.95435 13.03035 0.003914 -0.016622 0.015892
6.34807 2.30089 2.53032 -0.009499 0.026242 0.006938
6.42912 3.15709 9.60395 0.083613 -0.054808 0.198214
8.57548 4.32833 6.63677 -0.010651 -0.087498 -0.032878
9.02353 4.15484 13.72175 0.030231 0.008237 0.014189
9.51132 3.20221 4.34874 0.053107 -0.032032 0.003125
9.23204 3.17467 11.40587 1.082755 -0.336787 -1.733549
6.98899 3.94268 4.55149 -0.045165 0.013206 0.014140
6.89125 4.23603 12.04891 0.019527 0.000621 -0.010630
7.40348 0.94330 8.42361 -0.098530 0.025239 0.084798
6.50680 0.96874 15.23832 -0.013045 -0.055529 -0.003454
4.96210 1.80524 7.91040 0.076288 0.017810 0.094517
3.83257 1.48899 15.49633 0.018531 -0.022238 0.009619
5.40975 4.75821 2.47045 -0.008154 -0.001688 -0.008461
5.73783 5.63544 10.25661 -0.192791 0.057695 -0.329657
8.05979 6.77225 5.88408 -0.032476 0.041181 0.007180
8.20893 6.98622 13.70081 0.069200 0.001893 0.012796
6.38818 7.16377 2.51243 0.009026 0.017563 0.013519
6.32809 8.08806 9.62085 -0.019669 0.127395 -0.047981
8.67768 9.19784 6.59030 0.012274 -0.022448 0.020891
8.64458 9.52454 13.90907 0.003432 0.035558 0.005277
9.60864 8.12604 4.27782 0.061346 -0.026439 0.022466
9.13650 8.06737 11.37972 -0.700349 0.438761 1.642865
7.09137 8.85605 4.48321 -0.051606 0.036939 0.002060
6.76600 8.82004 12.15863 0.007951 0.001203 -0.003050
7.57319 6.05444 8.42243 -0.023943 -0.005190 -0.002365
6.50136 5.67061 15.14785 -0.183651 -0.091609 -0.066915
5.07830 6.63346 7.82361 0.010737 0.022459 -0.043784
4.06370 5.73872 15.90875 -0.497755 0.120931 -0.089949
5.56101 3.37979 16.14901 -0.091446 0.125731 -0.148200
5.25076 2.54724 13.58057 -0.024815 -0.037169 -0.016364
8.05789 7.56329 16.35327 0.028871 0.025250 0.016351
1.17876 3.57912 15.80237 -0.016203 0.012016 -0.014972
1.67929 6.24983 14.76606 0.241669 -0.060234 0.273764
5.97080 5.33597 17.81474 -0.408595 0.202545 -0.348208
3.52394 6.77922 18.72739 -2.554882 1.325298 -1.166660
1.01464 1.08523 2.51103 0.002883 -0.016201 -0.013329
1.95568 2.89529 1.69761 0.007245 -0.015321 -0.004930
0.94436 5.95778 2.56480 0.010472 0.012037 -0.011592
2.05618 7.67303 1.65822 -0.000152 -0.015874 0.001684
5.78160 0.81113 2.52924 0.002244 -0.015028 -0.027567
6.72430 2.56641 1.67514 0.000229 -0.011933 0.003845
5.78424 5.68039 2.53562 0.012926 0.019606 -0.010536
6.77779 7.41649 1.65929 0.004058 -0.018258 0.005199
5.99418 2.17431 13.05609 0.025913 -0.001383 -0.043831
0.80040 0.10643 14.51986 -0.002424 0.011770 0.007892
7.46403 8.32668 16.26045 0.010237 0.002619 0.019551
1.46848 2.64609 15.85493 0.012350 -0.012949 0.008654
1.27231 5.93555 15.59619 0.021088 0.035852 -0.047709
6.90553 5.25809 18.09162 -0.398925 0.008437 -0.331556
4.33798 6.31881 18.79616 1.762076 -1.004374 -0.262318
3.26318 6.81593 17.75378 0.769906 -0.255130 1.563139
-----------------------------------------------------------------------------------
total drift: 0.088005 0.019624 -0.000294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0599686510 eV
energy without entropy= -847.0715644883 energy(sigma->0) = -847.06383393
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.500 2.115
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 0.961 0.483 2.067
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.119
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.471 2.035
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 0.623 0.959 0.477 2.060
30 0.627 0.974 0.491 2.093
31 0.619 0.955 0.480 2.054
32 1.239 2.973 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 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
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 1.235 2.986 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.240 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
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 2.949 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 1.239 2.987 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.970 0.006 4.213
95 1.233 2.984 0.005 4.223
96 1.244 2.985 0.010 4.239
97 1.244 2.955 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.245 2.953 0.011 4.210
100 1.235 2.959 0.009 4.203
101 1.246 2.945 0.015 4.205
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.149 0.006 0.000 0.155
116 0.166 0.007 0.001 0.174
117 0.146 0.005 0.000 0.151
--------------------------------------------------
tot 108.12 239.30 16.11 363.52
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1064.554
User time (sec): 882.508
System time (sec): 182.046
Elapsed time (sec): 1066.744
Maximum memory used (kb): 945192.
Average memory used (kb): N/A
Minor page faults: 308652
Major page faults: 0
Voluntary context switches: 23709