./iterations/neb0_image01_iter70_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 22:18:00
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 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 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.844 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.566 0.514 0.692- 94 1.63 92 1.63 100 1.64 95 1.64
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 0.551- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.068 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.946 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.859 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.918 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 0.927 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 0.098 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 0.846 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.593- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.670 0.578 0.644- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.586 0.679- 31 1.63 10 1.66
95 0.573 0.346 0.688- 30 1.62 31 1.64
96 0.538 0.259 0.579- 110 0.98 30 1.66
97 0.826 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.178 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.556 0.758- 115 0.97 31 1.64
101 0.365 0.693 0.800- 117 0.97 116 0.97
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.556- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.135 0.609 0.668- 99 0.97
115 0.702 0.541 0.770- 100 0.97
116 0.453 0.646 0.802- 101 0.97
117 0.346 0.694 0.759- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301722310 0.087764570 0.608214620
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346005240 0.344004510 0.535915000
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331826790 0.588720180 0.618294520
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347950450 0.837606020 0.539349350
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815172860 0.121328130 0.616635300
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840469010 0.353258750 0.535899180
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818592220 0.654243580 0.649311030
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843525500 0.855545760 0.544351970
0.965797070 0.385732110 0.651260040
0.543820470 0.215227380 0.647011650
0.566454360 0.514385520 0.692214220
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296706260 0.185545540 0.551433880
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360691220 0.435156320 0.594361100
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200236550 0.407441900 0.512924950
0.268303470 0.069554680 0.356021960
0.151320340 0.068469310 0.637452250
0.014977020 0.143995640 0.335854020
0.896807100 0.229583520 0.658741840
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384108270 0.688792580 0.566411070
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377464220 0.945505420 0.590866810
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188707960 0.858533280 0.519216780
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917508510 0.533618020 0.679937950
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786390300 0.201492040 0.556260640
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927177720 0.427158230 0.585647830
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707492970 0.435255190 0.514266060
0.759774050 0.096805540 0.359557990
0.667860220 0.097542960 0.649827370
0.509230030 0.185260820 0.337651730
0.393289840 0.152757240 0.660993700
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845821870 0.717691680 0.584695100
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888300280 0.978469060 0.593422140
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694689060 0.905243250 0.519015430
0.777189760 0.621330640 0.359507640
0.669731960 0.578489970 0.644207410
0.521155360 0.680751250 0.333947090
0.418668390 0.586488950 0.679031510
0.573385530 0.346068020 0.687933190
0.538251790 0.258546040 0.578714730
0.826331740 0.774525750 0.697919650
0.121941220 0.366619660 0.674058310
0.177860230 0.644113840 0.633013930
0.608001640 0.555592510 0.757873800
0.365030170 0.693008310 0.799783800
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
0.616139650 0.223048580 0.556413310
0.080774150 0.011385720 0.619642080
0.766988450 0.854117540 0.694345510
0.151157410 0.270720130 0.676516090
0.134996690 0.608927090 0.667601010
0.702467140 0.541079730 0.769782250
0.452948850 0.646170940 0.801535530
0.346272270 0.693751230 0.759090940
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
0.30172231 0.08776457 0.60821462
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34600524 0.34400451 0.53591500
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33182679 0.58872018 0.61829452
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34795045 0.83760602 0.53934935
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81517286 0.12132813 0.61663530
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84046901 0.35325875 0.53589918
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81859222 0.65424358 0.64931103
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84352550 0.85554576 0.54435197
0.96579707 0.38573211 0.65126004
0.54382047 0.21522738 0.64701165
0.56645436 0.51438552 0.69221422
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29670626 0.18554554 0.55143388
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36069122 0.43515632 0.59436110
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20023655 0.40744190 0.51292495
0.26830347 0.06955468 0.35602196
0.15132034 0.06846931 0.63745225
0.01497702 0.14399564 0.33585402
0.89680710 0.22958352 0.65874184
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38410827 0.68879258 0.56641107
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37746422 0.94550542 0.59086681
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18870796 0.85853328 0.51921678
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91750851 0.53361802 0.67993795
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78639030 0.20149204 0.55626064
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92717772 0.42715823 0.58564783
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70749297 0.43525519 0.51426606
0.75977405 0.09680554 0.35955799
0.66786022 0.09754296 0.64982737
0.50923003 0.18526082 0.33765173
0.39328984 0.15275724 0.66099370
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84582187 0.71769168 0.58469510
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88830028 0.97846906 0.59342214
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69468906 0.90524325 0.51901543
0.77718976 0.62133064 0.35950764
0.66973196 0.57848997 0.64420741
0.52115536 0.68075125 0.33394709
0.41866839 0.58648895 0.67903151
0.57338553 0.34606802 0.68793319
0.53825179 0.25854604 0.57871473
0.82633174 0.77452575 0.69791965
0.12194122 0.36661966 0.67405831
0.17786023 0.64411384 0.63301393
0.60800164 0.55559251 0.75787380
0.36503017 0.69300831 0.79978380
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
0.61613965 0.22304858 0.55641331
0.08077415 0.01138572 0.61964208
0.76698845 0.85411754 0.69434551
0.15115741 0.27072013 0.67651609
0.13499669 0.60892709 0.66760101
0.70246714 0.54107973 0.76978225
0.45294885 0.64617094 0.80153553
0.34627227 0.69375123 0.75909094
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94007874 0.85520605 14.24905749
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37158578 3.35209003 12.55524513
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23342643 5.73667782 14.48520616
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39054053 8.16190109 12.63570398
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94330520 1.18226012 14.44633449
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18979898 3.44226630 12.55487450
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97662454 6.37515880 15.21185103
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21958240 8.33671166 12.75290376
9.41103571 3.75869711 15.25751181
5.29916068 2.09724446 15.15798189
5.51971255 5.01233711 16.21697324
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89120074 1.80801512 12.91881648
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51469067 4.24030243 13.92450166
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95116902 3.97024426 12.01664159
2.61443487 0.67776306 8.34076855
1.47451382 0.66718687 14.93402733
0.14594088 1.40313959 7.86828051
8.73877536 2.23713529 15.43279303
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74287390 6.71181531 13.26969730
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67813215 9.21330737 13.84263855
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83883075 8.36582301 12.16404457
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94049652 5.19974474 15.92936871
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66283873 1.96340292 13.03189627
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03471640 4.16236648 13.72036995
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89403790 4.24126585 12.04806069
7.40348147 0.94330416 8.42360953
6.50784370 0.95048982 15.22394768
4.96210037 1.80524071 7.91039668
3.83234205 1.48851543 15.48554889
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24195896 6.99341739 13.69804970
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65588218 9.53451563 13.90250400
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76927250 8.82097991 12.15932741
7.57318572 6.05444458 8.42242995
6.52608253 5.63699138 15.09228506
5.07830460 6.63345802 7.82360556
4.07963877 5.71493601 15.90813293
5.58725209 3.37219753 16.11667864
5.24489768 2.51935535 13.55794351
8.05204090 7.54722676 16.35063823
1.18823427 3.57245929 15.79162239
1.73312700 6.27645137 14.83004779
5.92456254 5.41387121 17.75522487
3.55697079 6.75289474 18.73707894
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00386191 2.17345674 13.03547297
0.78708917 0.11094610 14.51677636
7.47378089 8.32279463 16.26690442
1.47292617 2.63798358 15.84920247
1.31545095 5.93358042 15.64034283
6.84506460 5.27245403 18.03421222
4.41367854 6.29649641 18.77811791
3.37418781 6.76013399 17.78373963
--------------------------------------------------------------------------------------------------------
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 426172. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12106. 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 1360
Maximum index for augmentation-charges 1354 (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) : 0.4232505E+04 (-0.2386443E+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 = 45999.22699676
-Hartree energ DENC = -76103.42311735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87125220
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00698884
eigenvalues EBANDS = -1936.22329461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.50476457 eV
energy without entropy = 4232.51175340 energy(sigma->0) = 4232.50709418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663181E+04 (-0.4560251E+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 = 45999.22699676
-Hartree energ DENC = -76103.42311735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87125220
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02403844
eigenvalues EBANDS = -6599.43523137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.67614491 eV
energy without entropy = -430.70018335 energy(sigma->0) = -430.68415772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128688E+03 (-0.5106506E+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 = 45999.22699676
-Hartree energ DENC = -76103.42311735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87125220
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01309345
eigenvalues EBANDS = -7112.29306264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.54492117 eV
energy without entropy = -943.55801462 energy(sigma->0) = -943.54928566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220444E+02 (-0.1216005E+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 = 45999.22699676
-Hartree energ DENC = -76103.42311735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87125220
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01294853
eigenvalues EBANDS = -7124.49735339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.74935684 eV
energy without entropy = -955.76230538 energy(sigma->0) = -955.75367302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3949529E+00 (-0.3944306E+00)
number of electron 559.9999890 magnetization
augmentation part 51.8891349 magnetization
Broyden mixing:
rms(total) = 0.81264E+01 rms(broyden)= 0.81208E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -76103.42311735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87125220
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01290322
eigenvalues EBANDS = -7124.89226097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.14430974 eV
energy without entropy = -956.15721296 energy(sigma->0) = -956.14861082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080842E+03 (-0.4709463E+02)
number of electron 559.9999905 magnetization
augmentation part 42.2464783 magnetization
Broyden mixing:
rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77408.91045909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85517301
PAW double counting = 45922.54966139 -45525.92223419
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.58799487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.06009019 eV
energy without entropy = -848.07168600 energy(sigma->0) = -848.06395546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4687296E+00 (-0.1441615E+01)
number of electron 559.9999905 magnetization
augmentation part 41.5656705 magnetization
Broyden mixing:
rms(total) = 0.14624E+01 rms(broyden)= 0.14621E+01
rms(prec ) = 0.14904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77617.43887090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02800440
PAW double counting = 65599.07068664 -65202.11583794
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.09110635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59136057 eV
energy without entropy = -847.60295641 energy(sigma->0) = -847.59522585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3381378E+00 (-0.9615890E-01)
number of electron 559.9999906 magnetization
augmentation part 41.7801825 magnetization
Broyden mixing:
rms(total) = 0.59267E+00 rms(broyden)= 0.59265E+00
rms(prec ) = 0.60997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0865 1.0865 2.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77714.59618814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00541264
PAW double counting = 75659.21852340 -75262.31580387
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.52093036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25322274 eV
energy without entropy = -847.26481859 energy(sigma->0) = -847.25708802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4688580E-01 (-0.4108951E-01)
number of electron 559.9999906 magnetization
augmentation part 41.7050173 magnetization
Broyden mixing:
rms(total) = 0.85592E-01 rms(broyden)= 0.85547E-01
rms(prec ) = 0.96205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
2.5218 1.0374 1.0374 1.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77838.85319380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92088263
PAW double counting = 83499.05553275 -83102.72880437
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5361.55651774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20633694 eV
energy without entropy = -847.21793279 energy(sigma->0) = -847.21020222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6332581E-02 (-0.7005867E-02)
number of electron 559.9999906 magnetization
augmentation part 41.6621160 magnetization
Broyden mixing:
rms(total) = 0.58838E-01 rms(broyden)= 0.58809E-01
rms(prec ) = 0.67130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
2.5555 1.6683 1.0267 1.0267 0.6578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77862.13273710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47682218
PAW double counting = 83064.99000965 -82668.62726424
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.87526361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21266952 eV
energy without entropy = -847.22426537 energy(sigma->0) = -847.21653480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1658800E-03 (-0.6459338E-03)
number of electron 559.9999906 magnetization
augmentation part 41.6755824 magnetization
Broyden mixing:
rms(total) = 0.33021E-01 rms(broyden)= 0.33018E-01
rms(prec ) = 0.41968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
2.5018 2.2645 1.0304 1.0304 1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77872.96754133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58131808
PAW double counting = 82850.87338152 -82454.42860662
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5328.22681888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21250364 eV
energy without entropy = -847.22409949 energy(sigma->0) = -847.21636893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1500584E-02 (-0.7031043E-03)
number of electron 559.9999906 magnetization
augmentation part 41.6761590 magnetization
Broyden mixing:
rms(total) = 0.11694E-01 rms(broyden)= 0.11682E-01
rms(prec ) = 0.20779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.9624 2.5194 1.1493 1.1493 0.9049 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77890.04767204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72154957
PAW double counting = 82529.64923134 -82133.13752354
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5311.35535315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21400423 eV
energy without entropy = -847.22560007 energy(sigma->0) = -847.21786951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3423942E-02 (-0.4359483E-03)
number of electron 559.9999906 magnetization
augmentation part 41.6813280 magnetization
Broyden mixing:
rms(total) = 0.13475E-01 rms(broyden)= 0.13469E-01
rms(prec ) = 0.17595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
3.1336 2.5397 1.1475 1.1475 1.1477 1.1477 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77902.61627957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79189989
PAW double counting = 82435.56610221 -82039.00679808
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.90811620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21742817 eV
energy without entropy = -847.22902402 energy(sigma->0) = -847.22129345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4014332E-02 (-0.2787576E-03)
number of electron 559.9999906 magnetization
augmentation part 41.6804624 magnetization
Broyden mixing:
rms(total) = 0.93726E-02 rms(broyden)= 0.93644E-02
rms(prec ) = 0.12252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
3.5157 2.4359 2.2507 1.1366 1.1366 0.8971 1.0323 1.0206 1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77909.86486136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81827231
PAW double counting = 82485.08264867 -82088.52373914
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.68952657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22144250 eV
energy without entropy = -847.23303835 energy(sigma->0) = -847.22530778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4938983E-02 (-0.1234779E-03)
number of electron 559.9999906 magnetization
augmentation part 41.6784965 magnetization
Broyden mixing:
rms(total) = 0.36159E-02 rms(broyden)= 0.36097E-02
rms(prec ) = 0.53756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
4.8495 2.7795 2.4845 1.0792 1.0792 1.0870 1.0870 0.9223 0.9223 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77918.53335256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85192774
PAW double counting = 82584.66390851 -82188.11267796
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.05195080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22638149 eV
energy without entropy = -847.23797733 energy(sigma->0) = -847.23024677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2185695E-02 (-0.4036586E-04)
number of electron 559.9999906 magnetization
augmentation part 41.6771827 magnetization
Broyden mixing:
rms(total) = 0.36720E-02 rms(broyden)= 0.36707E-02
rms(prec ) = 0.43337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
5.3413 2.8256 2.4701 1.0179 1.0179 1.0219 1.0219 1.1821 1.1236 0.8502
0.9636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77922.56184843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85661256
PAW double counting = 82598.94942741 -82202.40234925
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.02617306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22856718 eV
energy without entropy = -847.24016303 energy(sigma->0) = -847.23243246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1039192E-02 (-0.1882253E-04)
number of electron 559.9999906 magnetization
augmentation part 41.6773717 magnetization
Broyden mixing:
rms(total) = 0.24777E-02 rms(broyden)= 0.24762E-02
rms(prec ) = 0.29514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
5.6646 2.8278 2.4563 1.3467 1.3467 1.2752 1.0546 1.0546 0.8784 0.8784
0.9908 0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77923.62135573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85166594
PAW double counting = 82583.46269855 -82186.91617848
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.96220023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22960637 eV
energy without entropy = -847.24120222 energy(sigma->0) = -847.23347165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7403605E-03 (-0.2749949E-05)
number of electron 559.9999906 magnetization
augmentation part 41.6776141 magnetization
Broyden mixing:
rms(total) = 0.13340E-02 rms(broyden)= 0.13338E-02
rms(prec ) = 0.17033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
6.9111 3.2414 2.5423 2.4655 0.9660 0.9660 1.1764 1.1764 0.8648 1.0419
1.0419 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77924.31103443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84843859
PAW double counting = 82572.74621721 -82176.20047320
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.26925850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23034673 eV
energy without entropy = -847.24194258 energy(sigma->0) = -847.23421202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5488291E-03 (-0.3936404E-05)
number of electron 559.9999906 magnetization
augmentation part 41.6779597 magnetization
Broyden mixing:
rms(total) = 0.72710E-03 rms(broyden)= 0.72641E-03
rms(prec ) = 0.87360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
7.1010 3.4195 2.6227 2.4784 1.2541 1.2541 0.9874 0.9874 1.0305 1.0305
0.8727 0.8727 1.0882 1.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77925.01082559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84575188
PAW double counting = 82565.95030009 -82169.40529940
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.56658613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23089556 eV
energy without entropy = -847.24249141 energy(sigma->0) = -847.23476084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9786268E-04 (-0.3240074E-05)
number of electron 559.9999906 magnetization
augmentation part 41.6776837 magnetization
Broyden mixing:
rms(total) = 0.68436E-03 rms(broyden)= 0.68319E-03
rms(prec ) = 0.75861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
7.3645 3.5511 2.8072 2.4766 1.2563 1.2563 0.9831 0.9831 1.1273 1.1273
0.9091 0.9091 0.9512 0.8191 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77925.14886758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84866887
PAW double counting = 82567.36223651 -82170.81700603
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.43178878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23099342 eV
energy without entropy = -847.24258927 energy(sigma->0) = -847.23485871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3199543E-04 (-0.3486010E-06)
number of electron 559.9999906 magnetization
augmentation part 41.6778400 magnetization
Broyden mixing:
rms(total) = 0.59448E-03 rms(broyden)= 0.59444E-03
rms(prec ) = 0.64200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8208
7.3898 3.7396 2.8208 2.4535 1.5750 1.2743 1.2743 1.0525 1.0525 0.8586
0.9031 0.9031 0.9752 0.9752 0.9429 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77925.19687100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84827289
PAW double counting = 82566.70822892 -82170.16194554
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.38447429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23102542 eV
energy without entropy = -847.24262127 energy(sigma->0) = -847.23489070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1910054E-04 (-0.2008726E-06)
number of electron 559.9999906 magnetization
augmentation part 41.6778660 magnetization
Broyden mixing:
rms(total) = 0.28107E-03 rms(broyden)= 0.28096E-03
rms(prec ) = 0.31610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9055
7.8413 4.6842 2.9345 2.4954 2.2119 1.2544 1.2544 0.9922 0.9922 1.0095
1.0095 1.0300 1.0171 0.8675 0.8675 0.9658 0.9658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77925.23500754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84888687
PAW double counting = 82568.84264585 -82172.29585454
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.34747875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23104452 eV
energy without entropy = -847.24264037 energy(sigma->0) = -847.23490980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8666728E-05 (-0.1583034E-06)
number of electron 559.9999906 magnetization
augmentation part 41.6778660 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.22699676
-Hartree energ DENC = -77925.29932718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84951628
PAW double counting = 82569.45666352 -82172.90958815
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.28408125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23105319 eV
energy without entropy = -847.24264903 energy(sigma->0) = -847.23491847
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.3126 2 -90.3002 3 -90.2467 4 -89.9484 5 -90.0529
6 -90.2175 7 -90.4173 8 -90.1680 9 -90.2371 10 -90.2137
11 -89.9192 12 -90.4397 13 -90.2041 14 -90.3718 15 -90.4620
16 -90.2814 17 -91.1910 18 -89.9651 19 -90.4061 20 -90.1891
21 -90.4754 22 -90.2427 23 -90.1676 24 -90.6450 25 -89.9424
26 -90.5954 27 -90.1823 28 -91.1939 29 -90.7741 30 -90.7079
31 -90.4829 32 -75.4335 33 -76.3305 34 -76.1497 35 -75.9999
36 -76.4490 37 -76.1217 38 -76.1398 39 -75.9543 40 -76.0577
41 -76.2390 42 -76.0651 43 -75.6996 44 -76.1976 45 -76.3124
46 -76.1986 47 -76.7546 48 -75.4631 49 -75.9566 50 -76.0984
51 -76.2151 52 -76.4131 53 -76.1882 54 -76.1576 55 -76.2215
56 -76.0443 57 -76.3615 58 -76.0440 59 -76.3563 60 -76.1121
61 -76.0635 62 -76.4871 63 -75.4660 64 -76.5241 65 -76.1321
66 -76.9430 67 -76.5051 68 -76.4360 69 -76.1133 70 -76.5997
71 -76.0676 72 -76.3703 73 -76.0529 74 -76.5522 75 -76.2759
76 -76.7874 77 -76.2927 78 -76.4008 79 -75.4932 80 -76.1124
81 -76.0843 82 -76.5114 83 -76.4858 84 -76.2489 85 -76.1579
86 -76.9638 87 -76.0422 88 -76.5340 89 -76.0345 90 -76.4963
91 -76.1767 92 -76.2809 93 -76.1871 94 -76.3124 95 -76.6130
96 -76.6049 97 -76.2873 98 -76.4018 99 -76.0746 100 -76.4409
101 -74.6916 102 -38.9213 103 -40.6580 104 -38.9567 105 -40.6057
106 -38.9394 107 -40.7111 108 -38.9685 109 -40.6882 110 -40.4939
111 -40.3164 112 -40.5575 113 -40.2955 114 -40.1865 115 -40.6735
116 -38.6516 117 -38.7822
E-fermi : -1.2105 XC(G=0): -6.1494 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8788 2.00000
3 -21.8686 2.00000
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205 -4.3173 2.00000
206 -4.2928 2.00000
207 -4.2797 2.00000
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215 -4.0785 2.00000
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250 -3.2809 2.00000
251 -3.2628 2.00000
252 -3.2458 2.00000
253 -3.2397 2.00000
254 -3.2140 2.00000
255 -3.1979 2.00000
256 -3.1690 2.00000
257 -3.1430 2.00000
258 -3.1297 2.00000
259 -3.0993 2.00000
260 -3.0779 2.00000
261 -3.0738 2.00000
262 -3.0529 2.00000
263 -3.0288 2.00000
264 -3.0051 2.00000
265 -2.9937 2.00000
266 -2.9855 2.00000
267 -2.9660 2.00000
268 -2.9477 2.00000
269 -2.8698 2.00000
270 -2.8410 2.00000
271 -2.8050 2.00000
272 -2.7490 2.00000
273 -2.7189 2.00000
274 -2.6897 2.00000
275 -2.6526 2.00000
276 -2.5570 2.00000
277 -2.4983 2.00000
278 -2.4503 2.00000
279 -2.4206 2.00000
280 -1.3788 1.99990
281 2.5574 -0.00000
282 3.1384 -0.00000
283 3.6290 -0.00000
284 4.0280 -0.00000
285 4.3834 0.00000
286 4.4663 0.00000
287 4.4965 0.00000
288 4.5722 0.00000
289 4.6207 0.00000
290 4.8072 0.00000
291 4.8415 0.00000
292 5.1124 0.00000
293 5.1608 0.00000
294 5.1920 0.00000
295 5.2396 0.00000
296 5.2891 0.00000
297 5.3718 0.00000
298 5.3784 0.00000
299 5.4526 0.00000
300 5.4890 0.00000
301 5.5897 0.00000
302 5.6430 0.00000
303 5.7163 0.00000
304 5.7207 0.00000
305 5.8529 0.00000
306 5.9101 0.00000
307 5.9949 0.00000
308 6.0388 0.00000
309 6.0912 0.00000
310 6.1250 0.00000
311 6.1903 0.00000
312 6.2219 0.00000
313 6.2544 0.00000
314 6.2729 0.00000
315 6.3388 0.00000
316 6.3483 0.00000
317 6.3649 0.00000
318 6.4102 0.00000
319 6.4546 0.00000
320 6.5122 0.00000
321 6.5484 0.00000
322 6.5585 0.00000
323 6.5878 0.00000
324 6.5925 0.00000
325 6.6326 0.00000
326 6.6551 0.00000
327 6.6648 0.00000
328 6.7448 0.00000
329 6.7662 0.00000
330 6.8013 0.00000
331 6.8278 0.00000
332 6.8440 0.00000
333 6.8593 0.00000
334 6.8772 0.00000
335 6.8803 0.00000
336 6.9262 0.00000
337 6.9918 0.00000
338 6.9969 0.00000
339 7.0351 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9531 2.00000
3 -21.8044 2.00000
4 -21.6943 2.00000
5 -21.6896 2.00000
6 -21.5965 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
19.211 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57677.76388 57600.57735-69279.30282 -101.53001 445.83666 -170.51986
Hartree 67611.50557 67303.20973-56989.29697 -6.73589 469.80688 -113.20691
E(xc) -2611.03987 -2609.53732 -2611.13485 0.54723 -0.15484 -0.33113
Local ************************118366.96529 110.13606 -935.04660 255.15942
n-local -799.97722 -795.30299 -780.86566 -11.01429 -4.01869 -0.33668
augment 335.35538 332.16423 329.59773 1.13285 1.57371 1.84580
Kinetic 10531.95738 10479.49925 10439.64501 15.00002 23.57529 26.22640
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4235573 -24.6623674 -40.7950675 7.5359517 1.5724106 -1.1629565
in kB -12.5491715 -17.7628639 -29.3823062 5.4277062 1.1325156 -0.8376097
external PRESSURE = -19.8981138 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
-----------------------------------------------------------------------------------------------
0.492E+01 0.112E+02 0.736E+02 -.444E+01 -.104E+02 -.735E+02 -.457E+00 -.763E+00 -.323E-01 -.276E-04 -.118E-03 -.242E-03
0.232E+01 0.784E+01 0.231E+03 -.249E+01 -.764E+01 -.231E+03 0.768E-01 -.258E+00 -.306E+00 -.101E-04 -.501E-04 0.181E-03
0.446E+02 0.564E+02 -.460E+03 -.447E+02 -.575E+02 0.459E+03 0.393E-01 0.107E+01 0.451E+00 0.592E-05 -.302E-03 0.416E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.510E+03 0.320E+00 -.270E+01 0.146E+01 0.979E-04 -.641E-04 0.184E-03
0.188E+02 0.378E+00 -.771E+02 -.159E+02 0.107E+01 0.777E+02 -.296E+01 -.913E+00 -.122E+01 -.105E-03 -.793E-04 -.481E-03
0.814E+01 0.289E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.289E+00 -.716E-04 -.386E-04 0.391E-03
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-.145E+02 -.494E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.234E-04 0.988E-05 -.124E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.897E-06 -.685E-04 -.735E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.987E-05 0.168E-04 0.182E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.464E-05 0.685E-04 -.100E-03
-.357E+02 0.361E+02 -.268E+02 0.416E+02 -.388E+02 0.225E+02 -.592E+01 0.267E+01 0.431E+01 -.217E-04 -.462E-04 0.213E-04
0.454E+02 0.544E+02 -.976E+02 -.512E+02 -.591E+02 0.944E+02 0.582E+01 0.462E+01 0.327E+01 -.146E-04 -.115E-03 0.715E-04
0.461E+02 -.772E+02 -.146E+03 -.509E+02 0.839E+02 0.146E+03 0.487E+01 -.673E+01 0.450E+00 -.946E-04 -.530E-05 0.138E-03
-.257E+02 0.752E+02 -.164E+03 0.283E+02 -.830E+02 0.165E+03 -.256E+01 0.774E+01 -.597E+00 0.506E-04 -.596E-04 0.276E-03
0.311E+02 0.408E-01 -.205E+03 -.349E+02 -.281E+01 0.212E+03 0.373E+01 0.278E+01 -.685E+01 0.632E-05 0.532E-04 0.375E-03
-.866E+02 0.112E+02 -.167E+03 0.943E+02 -.122E+02 0.170E+03 -.781E+01 0.109E+01 -.262E+01 -.530E-04 0.775E-04 0.127E-03
-.566E+02 0.229E+02 -.123E+03 0.642E+02 -.269E+02 0.123E+03 -.738E+01 0.390E+01 -.558E+00 -.171E-03 0.861E-04 0.114E-03
0.346E+02 -.233E+02 -.534E+02 -.364E+02 0.235E+02 0.451E+02 0.175E+01 -.157E+00 0.816E+01 -.635E-04 0.655E-04 0.283E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.188E+02 0.100E+03 -.213E-12 0.455E-12 -.668E-12 0.139E+03 0.188E+02 -.100E+03 -.578E-03 0.819E-03 0.258E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.021532 0.094916 0.059764
3.65212 1.18156 7.18930 -0.085572 -0.053555 -0.085588
2.94008 0.85521 14.24906 0.004884 0.006372 0.021671
0.98910 3.84707 3.50002 -0.006537 -0.017466 -0.035508
0.92085 3.69558 10.83033 -0.069744 0.537626 -0.613003
3.43530 3.58730 5.34971 -0.010628 0.013890 -0.086198
3.37159 3.35209 12.55525 -0.005761 -0.020830 0.005799
1.26609 6.12413 8.94221 -0.114218 -0.220845 0.243309
3.70954 6.05660 7.17783 -0.034970 0.002166 0.037396
3.23343 5.73668 14.48521 0.037601 -0.047644 -0.055852
1.11662 8.70475 3.42756 0.001244 -0.009533 -0.043461
0.87078 8.50959 10.85368 0.417224 -0.280406 -0.042793
3.51474 8.46827 5.34655 -0.020734 -0.032946 -0.095206
3.39054 8.16190 12.63570 -0.045960 0.037910 0.000718
6.09869 1.66134 9.05363 0.036329 -0.040003 -0.235000
8.48284 0.93746 7.21389 0.067449 -0.037550 -0.120411
7.94331 1.18226 14.44633 -0.036024 0.017079 0.031872
5.82459 3.56938 3.47336 0.044036 -0.007489 -0.015957
5.85726 4.11193 10.79327 -0.245193 0.865990 -0.168812
8.26296 3.36034 5.36980 0.009607 0.069101 -0.090466
8.18980 3.44227 12.55487 -0.006733 -0.010926 0.006627
6.17059 6.58832 9.01652 -0.059653 -0.085331 0.100868
8.54518 5.86533 7.14066 0.077810 0.016099 0.014030
7.97662 6.37516 15.21185 -0.026689 -0.042330 -0.007282
5.89578 8.44666 3.45139 0.049477 -0.008945 0.000648
5.76001 8.98597 10.84576 0.414398 -0.652923 0.576840
8.36136 8.25931 5.29831 0.011286 0.002358 -0.109872
8.21958 8.33671 12.75290 0.004244 -0.018443 0.010805
9.41104 3.75870 15.25751 -0.008197 -0.000224 -0.006749
5.29916 2.09724 15.15798 0.023695 0.024014 -0.016429
5.51971 5.01234 16.21697 0.100484 -0.008320 0.059956
0.70693 0.14143 2.41478 -0.016837 -0.014984 0.022683
0.80354 0.27316 10.26625 -0.097294 -0.026192 0.006854
2.94701 2.33916 6.28181 0.005642 0.006311 0.037908
2.89120 1.80802 12.91882 -0.014579 0.028202 -0.025452
1.51405 2.61122 2.51433 0.000742 0.037626 0.011907
1.53129 2.68814 9.71572 -0.028527 -0.181841 -0.069558
4.08418 4.76374 6.26957 0.021600 -0.069047 -0.006191
3.51469 4.24030 13.92450 0.010061 0.022283 0.024254
4.54227 3.00340 4.30632 0.032559 -0.020730 0.012328
4.37915 3.64663 11.25426 -0.463684 -0.663803 1.102793
2.17960 4.23687 4.54798 -0.037388 0.019618 0.021336
1.95117 3.97024 12.01664 0.014980 0.006502 0.009731
2.61443 0.67776 8.34077 0.025125 -0.005741 -0.010649
1.47451 0.66719 14.93403 -0.000525 -0.000795 0.011684
0.14594 1.40314 7.86828 -0.034271 0.024246 -0.016866
8.73878 2.23714 15.43279 0.016271 -0.005852 0.000016
0.50429 5.06347 2.56386 -0.008659 -0.017650 0.024059
0.70026 5.12930 10.09721 -0.305297 0.182504 -0.507321
3.01379 7.22496 6.27768 -0.011997 0.051379 -0.008061
3.74287 6.71182 13.26970 -0.022391 -0.032493 0.002446
1.62502 7.42434 2.49227 0.003446 0.006990 0.024671
1.41301 7.57706 9.64875 -0.050164 0.131902 -0.007440
4.11910 9.66193 6.27926 0.021237 -0.022276 0.027468
3.67813 9.21331 13.84264 -0.001002 -0.017010 -0.018148
4.65353 7.88023 4.34164 0.015598 0.004662 0.032584
4.29534 8.47306 11.32413 0.169746 -0.057815 -0.003544
2.28489 9.10392 4.49575 -0.011451 0.025973 0.035605
1.83883 8.36582 12.16404 0.024208 0.026203 0.023030
2.70938 5.61923 8.39061 0.073265 0.017952 -0.073813
0.28934 6.25201 7.65414 -0.020758 0.063448 -0.086984
8.94050 5.19974 15.92937 -0.020136 0.001332 0.005489
5.44646 9.61874 2.44216 0.012517 -0.010809 0.014722
5.61774 0.77526 10.33697 0.067948 -0.058661 0.260769
7.97477 1.89250 6.00260 -0.025559 0.022839 0.043132
7.66284 1.96340 13.03190 0.004885 0.022906 -0.021270
6.34807 2.30089 2.53032 -0.009289 0.026374 0.007389
6.42912 3.15709 9.60395 0.087166 -0.052304 0.208199
8.57548 4.32833 6.63677 -0.011562 -0.088825 -0.032451
9.03472 4.16237 13.72037 0.009572 -0.002109 0.000462
9.51132 3.20221 4.34874 0.052179 -0.032645 0.004696
9.23204 3.17467 11.40587 1.104278 -0.330851 -1.756258
6.98899 3.94268 4.55149 -0.044429 0.012733 0.015279
6.89404 4.24127 12.04806 -0.007403 -0.004555 -0.012567
7.40348 0.94330 8.42361 -0.098675 0.025781 0.087541
6.50784 0.95049 15.22395 0.013874 0.010297 -0.007713
4.96210 1.80524 7.91040 0.078948 0.018185 0.097756
3.83234 1.48852 15.48555 -0.035432 -0.011146 -0.012949
5.40975 4.75821 2.47045 -0.007786 -0.002424 -0.007706
5.73783 5.63544 10.25661 -0.197128 0.060950 -0.331922
8.05979 6.77225 5.88408 -0.033082 0.041262 0.007813
8.24196 6.99342 13.69805 0.012241 0.020050 -0.017958
6.38818 7.16377 2.51243 0.009208 0.017938 0.014499
6.32809 8.08806 9.62085 -0.015540 0.131733 -0.041950
8.67768 9.19784 6.59030 0.012389 -0.020009 0.023423
8.65588 9.53452 13.90250 0.010843 -0.018052 -0.012198
9.60864 8.12604 4.27782 0.060472 -0.026300 0.023975
9.13650 8.06737 11.37972 -0.634943 0.490184 1.549129
7.09137 8.85605 4.48321 -0.050756 0.037179 0.003500
6.76927 8.82098 12.15933 -0.002814 0.001192 0.000047
7.57319 6.05444 8.42243 -0.026578 -0.004859 0.000502
6.52608 5.63699 15.09229 0.017201 0.026726 -0.023232
5.07830 6.63346 7.82361 0.013695 0.023384 -0.041584
4.07964 5.71494 15.90813 -0.058886 0.042250 -0.027790
5.58725 3.37220 16.11668 -0.006903 -0.005794 -0.034259
5.24490 2.51936 13.55794 -0.011157 -0.016446 0.002703
8.05204 7.54723 16.35064 -0.004030 -0.011345 0.005735
1.18823 3.57246 15.79162 0.006567 0.003712 0.005236
1.73313 6.27645 14.83005 -0.013947 -0.018329 -0.001222
5.92456 5.41387 17.75522 -0.010129 0.010995 -0.029089
3.55697 6.75289 18.73708 -0.256967 0.166051 0.242095
1.01464 1.08523 2.51103 0.003073 -0.016198 -0.013571
1.95568 2.89529 1.69761 0.007345 -0.015223 -0.005399
0.94436 5.95778 2.56480 0.010775 0.012290 -0.012020
2.05618 7.67303 1.65822 0.000066 -0.016176 0.000848
5.78160 0.81113 2.52924 0.002249 -0.015292 -0.027711
6.72430 2.56641 1.67514 0.000333 -0.011932 0.003936
5.78424 5.68039 2.53562 0.012980 0.019844 -0.010793
6.77779 7.41649 1.65929 0.004024 -0.018333 0.004804
6.00386 2.17346 13.03547 -0.004482 -0.003689 -0.012601
0.78709 0.11095 14.51678 0.011334 0.003628 0.000097
7.47378 8.32279 16.26690 -0.014587 -0.004269 -0.011701
1.47293 2.63798 15.84920 0.010537 -0.006475 0.002886
1.31545 5.93358 15.64034 0.022481 0.009498 0.039187
6.84506 5.27245 18.03421 -0.062263 0.021866 0.008623
4.41368 6.29650 18.77812 0.212623 -0.084831 0.014022
3.37419 6.76013 17.78374 -0.061678 0.015319 -0.131625
-----------------------------------------------------------------------------------
total drift: 0.073784 0.021905 -0.000371
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2310531874 eV
energy without entropy= -847.2426490340 energy(sigma->0) = -847.23491847
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.970 0.492 2.086
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.441 1.943
29 0.624 0.960 0.478 2.061
30 0.627 0.973 0.490 2.091
31 0.625 0.971 0.492 2.088
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 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 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.983 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.973 0.006 4.218
95 1.233 2.988 0.005 4.225
96 1.243 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 1.244 2.961 0.011 4.215
100 1.240 2.964 0.010 4.214
101 1.250 2.940 0.016 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 0.146 0.006 0.000 0.153
111 0.147 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 0.151 0.006 0.000 0.158
116 0.156 0.006 0.000 0.163
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.14 239.33 16.13 363.60
total amount of memory used by VASP MPI-rank0 426172. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12106. 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): 1049.095
User time (sec): 862.583
System time (sec): 186.512
Elapsed time (sec): 1051.525
Maximum memory used (kb): 946708.
Average memory used (kb): N/A
Minor page faults: 308407
Major page faults: 0
Voluntary context switches: 23841