./iterations/neb0_image01_iter38_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 08:15:03
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 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.63 55 1.63 59 1.64
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 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 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 1.67 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.514 0.694- 92 1.63 100 1.63 95 1.64 94 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 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.383 0.688 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.861 0.519- 12 1.64 14 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 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- 17 1.64 21 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 0.844 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 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.668 0.580 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.65 10 1.66
95 0.571 0.346 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.579- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.642 0.632- 114 0.97 10 1.63
100 0.610 0.551 0.759- 115 0.97 31 1.63
101 0.363 0.694 0.799- 116 0.98 117 0.98
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.706 0.539 0.770- 100 0.97
116 0.451 0.645 0.801- 101 0.98
117 0.343 0.696 0.758- 101 0.98
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
0.302167900 0.087494580 0.608433990
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346172570 0.344267600 0.536116110
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332079980 0.588387860 0.618620660
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347603680 0.837611960 0.539415850
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814640880 0.121175830 0.616712040
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840147300 0.352613120 0.535864570
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817944310 0.654908220 0.649615760
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843109300 0.855293120 0.544357450
0.965316450 0.385704310 0.651303580
0.543225770 0.216008950 0.647518680
0.566395950 0.514315690 0.693735710
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297791920 0.185529100 0.551719860
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361028140 0.434798750 0.594777070
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200182020 0.407119430 0.513037740
0.268303470 0.069554680 0.356021960
0.151829640 0.068181350 0.637707900
0.014977020 0.143995640 0.335854020
0.897126710 0.229228230 0.658636260
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.382641560 0.688354600 0.566320880
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377904680 0.945244480 0.591000950
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188545590 0.861019010 0.519362340
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916735190 0.533797770 0.679885230
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786082770 0.200800740 0.556174830
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926086370 0.426990190 0.585754050
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707426380 0.434989120 0.514237200
0.759774050 0.096805540 0.359557990
0.667597010 0.098756330 0.650245970
0.509230030 0.185260820 0.337651730
0.393359810 0.152008480 0.661341730
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.843861400 0.717394460 0.584750550
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887449740 0.978012830 0.593616060
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694494290 0.905247250 0.518998680
0.777189760 0.621330640 0.359507640
0.668401590 0.580360940 0.645857130
0.521155360 0.680751250 0.333947090
0.417689900 0.587335230 0.679711230
0.570993420 0.346413670 0.688729740
0.538925100 0.260832870 0.579447830
0.826936860 0.775777720 0.697955670
0.121338620 0.366984120 0.674309100
0.177165330 0.642484880 0.631999140
0.609907000 0.550957190 0.759391880
0.363121230 0.694022440 0.798951590
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
0.615686750 0.223472550 0.557051900
0.081501920 0.011262560 0.619724510
0.766702260 0.854760160 0.694367410
0.150842450 0.271122790 0.676642020
0.130638560 0.609344140 0.666028820
0.705775920 0.538989120 0.769588620
0.450555550 0.645104450 0.801040630
0.342995090 0.695910090 0.758014100
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
0.30216790 0.08749458 0.60843399
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34617257 0.34426760 0.53611611
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33207998 0.58838786 0.61862066
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34760368 0.83761196 0.53941585
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81464088 0.12117583 0.61671204
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84014730 0.35261312 0.53586457
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81794431 0.65490822 0.64961576
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84310930 0.85529312 0.54435745
0.96531645 0.38570431 0.65130358
0.54322577 0.21600895 0.64751868
0.56639595 0.51431569 0.69373571
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29779192 0.18552910 0.55171986
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36102814 0.43479875 0.59477707
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20018202 0.40711943 0.51303774
0.26830347 0.06955468 0.35602196
0.15182964 0.06818135 0.63770790
0.01497702 0.14399564 0.33585402
0.89712671 0.22922823 0.65863626
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38264156 0.68835460 0.56632088
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37790468 0.94524448 0.59100095
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18854559 0.86101901 0.51936234
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91673519 0.53379777 0.67988523
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78608277 0.20080074 0.55617483
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92608637 0.42699019 0.58575405
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70742638 0.43498912 0.51423720
0.75977405 0.09680554 0.35955799
0.66759701 0.09875633 0.65024597
0.50923003 0.18526082 0.33765173
0.39335981 0.15200848 0.66134173
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84386140 0.71739446 0.58475055
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88744974 0.97801283 0.59361606
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69449429 0.90524725 0.51899868
0.77718976 0.62133064 0.35950764
0.66840159 0.58036094 0.64585713
0.52115536 0.68075125 0.33394709
0.41768990 0.58733523 0.67971123
0.57099342 0.34641367 0.68872974
0.53892510 0.26083287 0.57944783
0.82693686 0.77577772 0.69795567
0.12133862 0.36698412 0.67430910
0.17716533 0.64248488 0.63199914
0.60990700 0.55095719 0.75939188
0.36312123 0.69402244 0.79895159
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
0.61568675 0.22347255 0.55705190
0.08150192 0.01126256 0.61972451
0.76670226 0.85476016 0.69436741
0.15084245 0.27112279 0.67664202
0.13063856 0.60934414 0.66602882
0.70577592 0.53898912 0.76958862
0.45055555 0.64510445 0.80104063
0.34299509 0.69591009 0.75801410
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94442071 0.85257519 14.25419682
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37321630 3.35465366 12.55995667
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23589359 5.73343959 14.49284686
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38716149 8.16195897 12.63726192
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93812142 1.18077606 14.44813233
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18666414 3.43597508 12.55406367
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97031110 6.38163527 15.21899015
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21552681 8.33424986 12.75303214
9.40635239 3.75842622 15.25853186
5.29336574 2.10486033 15.16986043
5.51914338 5.01165666 16.25261822
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90177976 1.80785492 12.92551633
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51797373 4.23681816 13.93424687
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95063766 3.96710200 12.01928400
2.61443487 0.67776306 8.34076855
1.47947660 0.66438089 14.94001661
0.14594088 1.40313959 7.86828051
8.74188974 2.23367323 15.43031954
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.72858181 6.70754750 13.26758435
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68242413 9.21076469 13.84578114
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83724856 8.39004476 12.16745471
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93296105 5.20149629 15.92813361
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65984206 1.95666667 13.02988594
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02408194 4.16072905 13.72285844
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89338902 4.23867318 12.04738457
7.40348147 0.94330416 8.42360953
6.50527890 0.96231328 15.23375451
4.96210037 1.80524071 7.91039668
3.83302386 1.48121927 15.49370242
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22285552 6.99052118 13.69934877
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64759425 9.53006998 13.90704710
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76737460 8.82101888 12.15893500
7.57318572 6.05444458 8.42242995
6.51311898 5.65522271 15.13093417
5.07830460 6.63345802 7.82360556
4.07010405 5.72318243 15.92405719
5.56394260 3.37556565 16.13533996
5.25145863 2.54163895 13.57511834
8.05793738 7.55942635 16.35148209
1.18236234 3.57601070 15.79749782
1.72635567 6.26057827 14.80627361
5.94312898 5.36870317 17.79078996
3.53836946 6.76277674 18.71758219
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
5.99944871 2.17758804 13.05043366
0.79418079 0.10974599 14.51870751
7.47099217 8.32905652 16.26741748
1.46985710 2.64190723 15.85215272
1.27298393 5.93764429 15.60351007
6.87730641 5.25208246 18.02967592
4.39035746 6.28610419 18.76652355
3.34225392 6.78117061 17.75851177
--------------------------------------------------------------------------------------------------------
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 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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 1349
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) : 0.4231459E+04 (-0.2386360E+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 = 45861.03860336
-Hartree energ DENC = -75966.37165880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80229662
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00873511
eigenvalues EBANDS = -1936.06175753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.45866494 eV
energy without entropy = 4231.46740005 energy(sigma->0) = 4231.46157664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662195E+04 (-0.4559123E+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 = 45861.03860336
-Hartree energ DENC = -75966.37165880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80229662
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01780388
eigenvalues EBANDS = -6598.28318106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.73621961 eV
energy without entropy = -430.75402349 energy(sigma->0) = -430.74215424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127720E+03 (-0.5105633E+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 = 45861.03860336
-Hartree energ DENC = -75966.37165880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80229662
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01197116
eigenvalues EBANDS = -7111.04935260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.50822386 eV
energy without entropy = -943.52019502 energy(sigma->0) = -943.51221425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221704E+02 (-0.1217218E+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 = 45861.03860336
-Hartree energ DENC = -75966.37165880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80229662
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01191707
eigenvalues EBANDS = -7123.26634053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72526588 eV
energy without entropy = -955.73718296 energy(sigma->0) = -955.72923824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3956178E+00 (-0.3950890E+00)
number of electron 559.9999872 magnetization
augmentation part 51.8891473 magnetization
Broyden mixing:
rms(total) = 0.81254E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -75966.37165880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80229662
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01190461
eigenvalues EBANDS = -7123.66194586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.12088367 eV
energy without entropy = -956.13278828 energy(sigma->0) = -956.12485188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080901E+03 (-0.4711436E+02)
number of electron 559.9999898 magnetization
augmentation part 42.2444095 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77271.71595297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78795132
PAW double counting = 45916.48116214 -45519.85339632
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.49792360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.03078927 eV
energy without entropy = -848.04238508 energy(sigma->0) = -848.03465454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4661722E+00 (-0.1438802E+01)
number of electron 559.9999900 magnetization
augmentation part 41.5657440 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= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77479.96708224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94173141
PAW double counting = 65578.42878160 -65181.47023490
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.26518316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56461712 eV
energy without entropy = -847.57621295 energy(sigma->0) = -847.56848240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3367959E+00 (-0.9602306E-01)
number of electron 559.9999899 magnetization
augmentation part 41.7791399 magnetization
Broyden mixing:
rms(total) = 0.59230E+00 rms(broyden)= 0.59228E+00
rms(prec ) = 0.60959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0865 1.0865 2.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77577.19379753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.92220773
PAW double counting = 75640.43612936 -75243.53285082
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.62688017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22782123 eV
energy without entropy = -847.23941707 energy(sigma->0) = -847.23168651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4550443E-01 (-0.4109687E-01)
number of electron 559.9999899 magnetization
augmentation part 41.7041093 magnetization
Broyden mixing:
rms(total) = 0.85687E-01 rms(broyden)= 0.85643E-01
rms(prec ) = 0.96260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.5221 1.0372 1.0372 1.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77701.38033964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83269053
PAW double counting = 83470.66957522 -83074.34077608
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.73083703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18231680 eV
energy without entropy = -847.19391265 energy(sigma->0) = -847.18618209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6444175E-02 (-0.7064613E-02)
number of electron 559.9999899 magnetization
augmentation part 41.6613650 magnetization
Broyden mixing:
rms(total) = 0.59004E-01 rms(broyden)= 0.58975E-01
rms(prec ) = 0.67253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
2.5552 1.6684 1.0270 1.0270 0.6547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77724.62493583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38808873
PAW double counting = 83038.14990848 -82641.78474550
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.08444704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18876098 eV
energy without entropy = -847.20035682 energy(sigma->0) = -847.19262626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1973523E-03 (-0.6519159E-03)
number of electron 559.9999899 magnetization
augmentation part 41.6747070 magnetization
Broyden mixing:
rms(total) = 0.33162E-01 rms(broyden)= 0.33159E-01
rms(prec ) = 0.42058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
2.5025 2.2619 1.0306 1.0306 1.0169 1.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77735.43507596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49294327
PAW double counting = 82823.49169863 -82427.04469586
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.46080389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18856363 eV
energy without entropy = -847.20015947 energy(sigma->0) = -847.19242891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1373543E-02 (-0.6956792E-03)
number of electron 559.9999899 magnetization
augmentation part 41.6752989 magnetization
Broyden mixing:
rms(total) = 0.11672E-01 rms(broyden)= 0.11660E-01
rms(prec ) = 0.20767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.9621 2.5196 1.1496 1.1496 0.9050 0.9289 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77752.43009143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63270802
PAW double counting = 82503.48734056 -82106.97365727
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.67360725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18993717 eV
energy without entropy = -847.20153301 energy(sigma->0) = -847.19380245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3378962E-02 (-0.4395142E-03)
number of electron 559.9999899 magnetization
augmentation part 41.6804352 magnetization
Broyden mixing:
rms(total) = 0.13430E-01 rms(broyden)= 0.13424E-01
rms(prec ) = 0.17539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
3.1329 2.5408 1.1499 1.1499 1.1484 1.1484 0.8869 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77765.07472909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70357842
PAW double counting = 82408.25305382 -82011.69139284
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.15119663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19331613 eV
energy without entropy = -847.20491197 energy(sigma->0) = -847.19718141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3973772E-02 (-0.2825680E-03)
number of electron 559.9999899 magnetization
augmentation part 41.6797034 magnetization
Broyden mixing:
rms(total) = 0.93457E-02 rms(broyden)= 0.93373E-02
rms(prec ) = 0.12207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6033
3.4983 2.4421 2.2242 1.1473 1.1473 0.8956 1.0327 1.0212 1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77772.32269323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72935233
PAW double counting = 82457.85145730 -82061.29003437
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.93274213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19728990 eV
energy without entropy = -847.20888575 energy(sigma->0) = -847.20115518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4854394E-02 (-0.1243942E-03)
number of electron 559.9999899 magnetization
augmentation part 41.6775853 magnetization
Broyden mixing:
rms(total) = 0.36921E-02 rms(broyden)= 0.36859E-02
rms(prec ) = 0.54348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
4.8404 2.7754 2.4833 1.0826 1.0826 1.0856 1.0856 0.9245 0.9245 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77780.91341508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76409821
PAW double counting = 82556.72276327 -82160.16944797
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.37351291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20214430 eV
energy without entropy = -847.21374014 energy(sigma->0) = -847.20600958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2177292E-02 (-0.3936628E-04)
number of electron 559.9999899 magnetization
augmentation part 41.6763933 magnetization
Broyden mixing:
rms(total) = 0.36870E-02 rms(broyden)= 0.36857E-02
rms(prec ) = 0.43480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
5.3448 2.8283 2.4689 1.0282 1.0282 1.2225 1.0259 1.0259 1.1078 0.9553
0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77784.94612149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76806921
PAW double counting = 82571.04575393 -82174.49621557
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.34317786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20432159 eV
energy without entropy = -847.21591743 energy(sigma->0) = -847.20818687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1050922E-02 (-0.2105481E-04)
number of electron 559.9999899 magnetization
augmentation part 41.6766079 magnetization
Broyden mixing:
rms(total) = 0.25554E-02 rms(broyden)= 0.25536E-02
rms(prec ) = 0.30186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7274
5.6643 2.8324 2.4573 1.3269 1.3269 1.2826 1.0561 1.0561 0.8700 0.8700
0.9931 0.9931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77786.02435200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76298124
PAW double counting = 82555.63529422 -82159.08633833
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.26032783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20537251 eV
energy without entropy = -847.21696836 energy(sigma->0) = -847.20923779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.7132121E-03 (-0.2829821E-05)
number of electron 559.9999899 magnetization
augmentation part 41.6768483 magnetization
Broyden mixing:
rms(total) = 0.13639E-02 rms(broyden)= 0.13637E-02
rms(prec ) = 0.17303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
6.8979 3.2460 2.5381 2.4881 0.9675 0.9675 1.1781 1.1781 1.0481 1.0481
0.8665 0.9659 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77786.69872789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76001174
PAW double counting = 82545.51878070 -82148.97069492
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.58282555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20608572 eV
energy without entropy = -847.21768157 energy(sigma->0) = -847.20995101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5565170E-03 (-0.4220399E-05)
number of electron 559.9999899 magnetization
augmentation part 41.6771684 magnetization
Broyden mixing:
rms(total) = 0.72417E-03 rms(broyden)= 0.72339E-03
rms(prec ) = 0.86651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8596
7.1176 3.4150 2.6124 2.4822 1.2378 1.2378 0.9858 0.9858 1.0263 1.0263
0.8671 0.8671 1.0866 1.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77787.41066246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75749849
PAW double counting = 82538.18776959 -82141.64049270
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.86812535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20664224 eV
energy without entropy = -847.21823808 energy(sigma->0) = -847.21050752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.9071983E-04 (-0.3150624E-05)
number of electron 559.9999899 magnetization
augmentation part 41.6769019 magnetization
Broyden mixing:
rms(total) = 0.68327E-03 rms(broyden)= 0.68214E-03
rms(prec ) = 0.75967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8172
7.3495 3.5380 2.8074 2.4771 1.2571 1.2571 0.9806 0.9806 1.1366 1.1166
0.9247 0.9247 0.9586 0.8066 0.7430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77787.54245178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76019309
PAW double counting = 82539.98225640 -82143.43469840
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.73940246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20673296 eV
energy without entropy = -847.21832880 energy(sigma->0) = -847.21059824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3453054E-04 (-0.3210837E-06)
number of electron 559.9999899 magnetization
augmentation part 41.6770433 magnetization
Broyden mixing:
rms(total) = 0.59042E-03 rms(broyden)= 0.59038E-03
rms(prec ) = 0.63952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8238
7.4292 3.7535 2.8151 2.4466 1.6611 1.2394 1.2394 1.0525 1.0525 0.8631
0.8976 0.8976 0.9740 0.9740 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77787.58753076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75995278
PAW double counting = 82539.33859131 -82142.78997225
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.69517877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20676749 eV
energy without entropy = -847.21836334 energy(sigma->0) = -847.21063277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2040736E-04 (-0.2113008E-06)
number of electron 559.9999899 magnetization
augmentation part 41.6770855 magnetization
Broyden mixing:
rms(total) = 0.27299E-03 rms(broyden)= 0.27288E-03
rms(prec ) = 0.30835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
7.7947 4.6768 2.9303 2.4973 2.2279 1.2374 1.2374 0.9842 0.9842 0.9770
0.9770 1.0117 1.0117 1.0267 1.0267 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77787.62958303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76047223
PAW double counting = 82541.61996175 -82145.07078640
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.65422263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20678790 eV
energy without entropy = -847.21838374 energy(sigma->0) = -847.21065318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8734576E-05 (-0.1617888E-06)
number of electron 559.9999899 magnetization
augmentation part 41.6770855 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45861.03860336
-Hartree energ DENC = -77787.69077706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76118494
PAW double counting = 82542.10405181 -82145.55462846
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.59399806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20679663 eV
energy without entropy = -847.21839248 energy(sigma->0) = -847.21066191
--------------------------------------------------------------------------------------------------------
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 -90.3054 2 -90.2969 3 -90.2371 4 -89.9474 5 -90.0601
6 -90.2162 7 -90.4217 8 -90.1756 9 -90.2372 10 -90.1981
11 -89.9182 12 -90.4395 13 -90.2030 14 -90.3747 15 -90.4565
16 -90.2782 17 -91.1926 18 -89.9639 19 -90.3978 20 -90.1878
21 -90.4767 22 -90.2407 23 -90.1681 24 -90.6631 25 -89.9412
26 -90.5843 27 -90.1811 28 -91.2064 29 -90.7891 30 -90.6944
31 -90.5135 32 -75.4326 33 -76.3140 34 -76.1475 35 -75.9959
36 -76.4481 37 -76.1188 38 -76.1390 39 -75.9406 40 -76.0564
41 -76.2333 42 -76.0640 43 -75.7032 44 -76.1930 45 -76.3130
46 -76.1937 47 -76.7554 48 -75.4622 49 -75.9653 50 -76.0980
51 -76.1989 52 -76.4124 53 -76.2054 54 -76.1554 55 -76.2087
56 -76.0431 57 -76.3423 58 -76.0429 59 -76.3575 60 -76.1148
61 -76.0672 62 -76.5218 63 -75.4648 64 -76.5161 65 -76.1298
66 -76.9444 67 -76.5038 68 -76.4302 69 -76.1128 70 -76.5994
71 -76.0664 72 -76.3729 73 -76.0516 74 -76.5498 75 -76.2720
76 -76.7861 77 -76.2885 78 -76.3963 79 -75.4920 80 -76.1103
81 -76.0838 82 -76.5309 83 -76.4846 84 -76.2442 85 -76.1561
86 -76.9552 87 -76.0412 88 -76.5430 89 -76.0332 90 -76.4987
91 -76.1762 92 -76.2999 93 -76.1860 94 -76.2783 95 -76.6181
96 -76.6003 97 -76.3005 98 -76.4006 99 -76.0474 100 -76.4890
101 -74.7004 102 -38.9204 103 -40.6572 104 -38.9559 105 -40.6052
106 -38.9382 107 -40.7097 108 -38.9673 109 -40.6870 110 -40.5035
111 -40.3255 112 -40.5663 113 -40.2908 114 -40.1872 115 -40.7389
116 -38.6084 117 -38.6862
E-fermi : -1.2119 XC(G=0): -6.1507 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1967 2.00000
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258 -3.1304 2.00000
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260 -3.0773 2.00000
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263 -3.0272 2.00000
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265 -2.9918 2.00000
266 -2.9781 2.00000
267 -2.9644 2.00000
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270 -2.8393 2.00000
271 -2.8040 2.00000
272 -2.7427 2.00000
273 -2.7136 2.00000
274 -2.6882 2.00000
275 -2.6533 2.00000
276 -2.5560 2.00000
277 -2.4972 2.00000
278 -2.4524 2.00000
279 -2.4196 2.00000
280 -1.3803 1.99993
281 2.5466 -0.00000
282 3.1387 -0.00000
283 3.6244 -0.00000
284 4.0147 -0.00000
285 4.3712 0.00000
286 4.4672 0.00000
287 4.4974 0.00000
288 4.5665 0.00000
289 4.6109 0.00000
290 4.8072 0.00000
291 4.8386 0.00000
292 5.0989 0.00000
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295 5.2399 0.00000
296 5.2927 0.00000
297 5.3638 0.00000
298 5.3786 0.00000
299 5.4492 0.00000
300 5.4856 0.00000
301 5.5909 0.00000
302 5.6383 0.00000
303 5.7110 0.00000
304 5.7171 0.00000
305 5.8503 0.00000
306 5.9076 0.00000
307 5.9850 0.00000
308 6.0307 0.00000
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310 6.1145 0.00000
311 6.1917 0.00000
312 6.2240 0.00000
313 6.2513 0.00000
314 6.2619 0.00000
315 6.3400 0.00000
316 6.3533 0.00000
317 6.3660 0.00000
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319 6.4542 0.00000
320 6.5186 0.00000
321 6.5490 0.00000
322 6.5603 0.00000
323 6.5753 0.00000
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325 6.6337 0.00000
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333 6.8548 0.00000
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335 6.8832 0.00000
336 6.9236 0.00000
337 6.9933 0.00000
338 7.0008 0.00000
339 7.0438 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9522 2.00000
3 -21.8009 2.00000
4 -21.7046 2.00000
5 -21.6920 2.00000
6 -21.5937 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.082 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 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57518.93555 57463.39028-69121.47577 -97.91192 437.39957 -164.24988
Hartree 67459.80631 67167.02368-56839.02029 -5.94471 464.15096 -107.65013
E(xc) -2610.92727 -2609.44394 -2611.05198 0.53588 -0.15340 -0.35044
Local ************************118058.26560 105.98938 -920.49645 242.46838
n-local -800.44495 -795.40163 -780.49870 -10.78711 -4.18658 -0.09626
augment 335.36789 332.20246 329.61044 1.11091 1.57495 1.88204
Kinetic 10531.13954 10479.46043 10439.03495 14.96753 23.76511 26.67935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1149167 -24.6709238 -41.5385505 7.9599622 2.0541593 -1.3169425
in kB -13.0471172 -17.7690265 -29.9177936 5.7330962 1.4794910 -0.9485168
external PRESSURE = -20.2446458 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
-----------------------------------------------------------------------------------------------
0.486E+01 0.111E+02 0.734E+02 -.439E+01 -.103E+02 -.732E+02 -.449E+00 -.746E+00 -.395E-01 -.249E-04 -.120E-03 -.252E-03
0.233E+01 0.782E+01 0.231E+03 -.249E+01 -.762E+01 -.231E+03 0.774E-01 -.258E+00 -.309E+00 -.157E-04 -.554E-04 0.170E-03
0.448E+02 0.563E+02 -.459E+03 -.448E+02 -.574E+02 0.458E+03 0.203E-02 0.104E+01 0.327E+00 0.112E-04 -.298E-03 0.429E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.822E-04 -.322E-04 0.165E-03
0.184E+02 0.482E-01 -.775E+02 -.156E+02 0.135E+01 0.781E+02 -.291E+01 -.870E+00 -.115E+01 -.991E-04 -.663E-04 -.461E-03
0.814E+01 0.280E+00 0.375E+03 -.796E+01 -.981E-01 -.375E+03 -.188E+00 -.170E+00 0.289E+00 -.703E-04 -.347E-04 0.379E-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 0.253E-03 -.346E-03 0.111E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.791E-05 -.605E-04 -.278E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.137E-04 0.312E-05 0.134E-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-04 0.738E-04 -.116E-03
-.351E+02 0.373E+02 -.269E+02 0.410E+02 -.402E+02 0.225E+02 -.586E+01 0.282E+01 0.434E+01 -.183E-04 -.434E-04 0.232E-04
0.458E+02 0.544E+02 -.970E+02 -.516E+02 -.590E+02 0.936E+02 0.583E+01 0.463E+01 0.331E+01 -.893E-05 -.108E-03 0.759E-04
0.467E+02 -.765E+02 -.146E+03 -.517E+02 0.832E+02 0.146E+03 0.494E+01 -.667E+01 0.453E+00 -.858E-04 -.178E-04 0.140E-03
-.259E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.258E+01 0.773E+01 -.573E+00 0.472E-04 -.545E-04 0.275E-03
0.330E+02 -.174E+01 -.203E+03 -.370E+02 -.915E+00 0.209E+03 0.406E+01 0.263E+01 -.678E+01 -.237E-06 0.575E-04 0.366E-03
-.881E+02 0.923E+01 -.164E+03 0.961E+02 -.101E+02 0.167E+03 -.796E+01 0.895E+00 -.229E+01 -.437E-04 0.750E-04 0.127E-03
-.551E+02 0.240E+02 -.123E+03 0.622E+02 -.279E+02 0.124E+03 -.713E+01 0.396E+01 -.642E+00 -.162E-03 0.846E-04 0.121E-03
0.351E+02 -.246E+02 -.551E+02 -.368E+02 0.248E+02 0.474E+02 0.181E+01 -.257E+00 0.789E+01 -.611E-04 0.663E-04 0.278E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.197E+02 0.103E+03 -.497E-12 -.107E-12 0.796E-12 0.138E+03 0.197E+02 -.103E+03 -.586E-03 0.966E-03 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.015157 0.083275 0.070238
3.65212 1.18156 7.18930 -0.085513 -0.053487 -0.081791
2.94442 0.85258 14.25420 0.008044 -0.008200 -0.001947
0.98910 3.84707 3.50002 -0.006920 -0.017755 -0.035118
0.92085 3.69558 10.83033 -0.043946 0.525351 -0.579388
3.43530 3.58730 5.34971 -0.010982 0.012127 -0.085733
3.37322 3.35465 12.55996 0.001091 -0.025622 0.002963
1.26609 6.12413 8.94221 -0.111946 -0.234759 0.230560
3.70954 6.05660 7.17783 -0.031189 0.002704 0.034646
3.23589 5.73344 14.49285 -0.009633 -0.052251 -0.039475
1.11662 8.70475 3.42756 0.000976 -0.009217 -0.043082
0.87078 8.50959 10.85368 0.410994 -0.201968 -0.032318
3.51474 8.46827 5.34655 -0.020117 -0.031031 -0.094934
3.38716 8.16196 12.63726 0.000067 0.075492 -0.031199
6.09869 1.66134 9.05363 0.033711 -0.040590 -0.230184
8.48284 0.93746 7.21389 0.068729 -0.035973 -0.116900
7.93812 1.18078 14.44813 -0.010505 0.011287 0.027181
5.82459 3.56938 3.47336 0.043795 -0.007760 -0.015762
5.85726 4.11193 10.79327 -0.260588 0.855294 -0.186363
8.26296 3.36034 5.36980 0.008904 0.067217 -0.090396
8.18666 3.43598 12.55406 0.014504 0.009782 0.010435
6.17059 6.58832 9.01652 -0.061333 -0.081235 0.103714
8.54518 5.86533 7.14066 0.072050 0.014759 0.011973
7.97031 6.38164 15.21899 -0.059709 -0.035644 0.000742
5.89578 8.44666 3.45139 0.049304 -0.008850 0.000826
5.76001 8.98597 10.84576 0.372023 -0.651829 0.560282
8.36136 8.25931 5.29831 0.010807 0.003950 -0.109586
8.21553 8.33425 12.75303 0.011801 0.002277 0.017749
9.40635 3.75843 15.25853 0.008358 -0.008255 -0.023876
5.29337 2.10486 15.16986 0.037758 0.003629 -0.017826
5.51914 5.01166 16.25262 -0.323650 0.114357 -0.234523
0.70693 0.14143 2.41478 -0.017059 -0.015091 0.022560
0.80354 0.27316 10.26625 -0.112536 -0.011555 -0.030146
2.94701 2.33916 6.28181 0.005232 0.007548 0.036698
2.90178 1.80785 12.92552 -0.015291 0.036475 -0.033956
1.51405 2.61122 2.51433 0.000531 0.037635 0.011779
1.53129 2.68814 9.71572 -0.029945 -0.171774 -0.067076
4.08418 4.76374 6.26957 0.020766 -0.068127 -0.005396
3.51797 4.23682 13.93425 -0.009369 0.040740 -0.016589
4.54227 3.00340 4.30632 0.032359 -0.020487 0.012151
4.37915 3.64663 11.25426 -0.494725 -0.669422 1.161814
2.17960 4.23687 4.54798 -0.037798 0.019953 0.021230
1.95064 3.96710 12.01928 0.021417 0.005235 0.011985
2.61443 0.67776 8.34077 0.026522 -0.005348 -0.013634
1.47948 0.66438 14.94002 -0.015439 0.004356 0.003992
0.14594 1.40314 7.86828 -0.036434 0.026152 -0.021528
8.74189 2.23367 15.43032 -0.003912 -0.002004 0.010924
0.50429 5.06347 2.56386 -0.008849 -0.017535 0.023913
0.70026 5.12930 10.09721 -0.298445 0.180339 -0.495139
3.01379 7.22496 6.27768 -0.013026 0.050342 -0.007015
3.72858 6.70755 13.26758 0.046949 -0.009375 -0.000316
1.62502 7.42434 2.49227 0.003263 0.006847 0.024445
1.41301 7.57706 9.64875 -0.041170 0.134493 0.031973
4.11910 9.66193 6.27926 0.020819 -0.023657 0.026143
3.68242 9.21076 13.84578 0.001399 -0.029552 -0.022930
4.65353 7.88023 4.34164 0.015159 0.004347 0.032568
4.29534 8.47306 11.32413 0.109256 -0.092714 0.063771
2.28489 9.10392 4.49575 -0.011953 0.025610 0.035372
1.83725 8.39004 12.16745 0.043584 -0.061470 0.009830
2.70938 5.61923 8.39061 0.068531 0.019683 -0.070156
0.28934 6.25201 7.65414 -0.016421 0.065541 -0.080983
8.93296 5.20150 15.92813 0.030794 -0.002964 0.022123
5.44646 9.61874 2.44216 0.012181 -0.010929 0.014672
5.61774 0.77526 10.33697 0.069643 -0.056235 0.256618
7.97477 1.89250 6.00260 -0.026049 0.023733 0.041911
7.65984 1.95667 13.02989 0.007795 0.031695 -0.020861
6.34807 2.30089 2.53032 -0.009567 0.026404 0.007410
6.42912 3.15709 9.60395 0.086141 -0.053302 0.202117
8.57548 4.32833 6.63677 -0.010886 -0.087134 -0.031519
9.02408 4.16073 13.72286 0.015293 -0.010796 -0.014140
9.51132 3.20221 4.34874 0.052153 -0.032332 0.004499
9.23204 3.17467 11.40587 1.088038 -0.332895 -1.724702
6.98899 3.94268 4.55149 -0.044597 0.013007 0.015344
6.89339 4.23867 12.04738 0.002578 0.001338 -0.001080
7.40348 0.94330 8.42361 -0.097771 0.025361 0.085893
6.50528 0.96231 15.23375 0.030573 -0.029132 -0.022449
4.96210 1.80524 7.91040 0.077693 0.018246 0.095439
3.83302 1.48122 15.49370 -0.033955 0.006684 -0.011481
5.40975 4.75821 2.47045 -0.008141 -0.002307 -0.007592
5.73783 5.63544 10.25661 -0.194520 0.061423 -0.330359
8.05979 6.77225 5.88408 -0.032602 0.040509 0.008609
8.22286 6.99052 13.69935 0.041518 0.013025 -0.019264
6.38818 7.16377 2.51243 0.008901 0.017953 0.014497
6.32809 8.08806 9.62085 -0.011709 0.128062 -0.046440
8.67768 9.19784 6.59030 0.012202 -0.021634 0.022476
8.64759 9.53007 13.90705 0.015307 -0.020005 -0.014941
9.60864 8.12604 4.27782 0.060334 -0.026598 0.023898
9.13650 8.06737 11.37972 -0.671200 0.459758 1.605045
7.09137 8.85605 4.48321 -0.051004 0.036896 0.003391
6.76737 8.82102 12.15893 0.007199 0.000350 0.000173
7.57319 6.05444 8.42243 -0.024374 -0.005363 -0.000382
6.51312 5.65522 15.13093 0.059039 0.003996 -0.103214
5.07830 6.63346 7.82361 0.012022 0.022397 -0.042332
4.07010 5.72318 15.92406 0.236841 -0.106596 0.063059
5.56394 3.37557 16.13534 0.054081 -0.041574 -0.029964
5.25146 2.54164 13.57512 -0.009596 -0.038068 -0.048216
8.05794 7.55943 16.35148 0.004296 -0.006703 0.005062
1.18236 3.57601 15.79750 0.000817 -0.009156 -0.001308
1.72636 6.26058 14.80627 -0.059046 0.073907 -0.001342
5.94313 5.36870 17.79079 -0.105970 0.141800 0.059381
3.53837 6.76278 18.71758 -0.133265 0.076077 -0.041210
1.01464 1.08523 2.51103 0.002793 -0.016215 -0.013498
1.95568 2.89529 1.69761 0.007074 -0.015289 -0.005258
0.94436 5.95778 2.56480 0.010461 0.012217 -0.011947
2.05618 7.67303 1.65822 -0.000243 -0.016118 0.001079
5.78160 0.81113 2.52924 0.002026 -0.015219 -0.027673
6.72430 2.56641 1.67514 0.000069 -0.011937 0.003871
5.78424 5.68039 2.53562 0.012771 0.019793 -0.010809
6.77779 7.41649 1.65929 0.003802 -0.018397 0.004774
5.99945 2.17759 13.05043 0.011388 -0.013502 -0.029042
0.79418 0.10975 14.51871 -0.014553 -0.005526 -0.003265
7.47099 8.32906 16.26742 0.003396 -0.011102 -0.001455
1.46986 2.64191 15.85215 0.004662 0.003556 0.002663
1.27298 5.93764 15.60351 0.063148 -0.033325 0.099818
6.87731 5.25208 18.02968 -0.012909 0.035619 0.065826
4.39036 6.28610 18.76652 -0.062739 0.065824 -0.084153
3.34225 6.78117 17.75851 0.122211 -0.053545 0.273063
-----------------------------------------------------------------------------------
total drift: 0.104530 0.024274 -0.002369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2067966339 eV
energy without entropy= -847.2183924771 energy(sigma->0) = -847.21066191
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.922 0.470 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.969 0.492 2.085
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.511 2.111
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
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 0.944 0.469 2.032
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.941
29 0.624 0.959 0.477 2.060
30 0.627 0.976 0.493 2.096
31 0.624 0.969 0.490 2.083
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.000 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 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.005 4.228
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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 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 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
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 2.974 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.967 0.006 4.211
95 1.232 2.991 0.005 4.228
96 1.244 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.964 0.011 4.217
100 1.240 2.966 0.010 4.216
101 1.249 2.932 0.015 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.154 0.006 0.000 0.161
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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): 1058.512
User time (sec): 868.335
System time (sec): 190.177
Elapsed time (sec): 1059.458
Maximum memory used (kb): 939964.
Average memory used (kb): N/A
Minor page faults: 293731
Major page faults: 0
Voluntary context switches: 22262