iterations/neb0_image01_iter82_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 04:14:43
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 0.588 0.618- 39 1.62 99 1.63 51 1.64 94 1.65
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.841 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
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- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.567 0.514 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 0.296 0.186 0.551- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.408 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.069 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.946 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 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 0.917 0.533 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.202 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.928 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.847 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.889 0.979 0.593- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
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 0.587 0.679- 31 1.63 10 1.65
95 0.574 0.346 0.688- 30 1.62 31 1.64
96 0.538 0.258 0.578- 110 0.98 30 1.65
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.178 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.557 0.757- 115 0.97 31 1.64
101 0.365 0.693 0.801- 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 0.556- 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 0.676- 98 0.98
114 0.137 0.609 0.668- 99 0.97
115 0.701 0.542 0.770- 100 0.97
116 0.454 0.647 0.802- 101 0.98
117 0.347 0.693 0.759- 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
0.301551160 0.087906200 0.608159410
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345865780 0.343857840 0.535849910
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332189200 0.588455760 0.618120020
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347661960 0.837784130 0.539308660
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815172800 0.121450710 0.616655200
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840532210 0.353447620 0.535911410
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818894370 0.653904380 0.649128500
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843637960 0.855612500 0.544343500
0.966017790 0.385753480 0.651231590
0.543945530 0.215043920 0.646775480
0.567190390 0.514433540 0.691822570
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296093860 0.185684690 0.551279750
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360843270 0.434971210 0.594289300
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200326610 0.407699910 0.512920170
0.268303470 0.069554680 0.356021960
0.151198340 0.068592190 0.637463150
0.014977020 0.143995640 0.335854020
0.896917070 0.229616860 0.658760570
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383926230 0.688710030 0.566270030
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377189450 0.945617690 0.590781530
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188574900 0.858512960 0.519269610
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917424420 0.533320130 0.679998630
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786456350 0.201778080 0.556267660
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927556030 0.427219410 0.585606240
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707486000 0.435249090 0.514247780
0.759774050 0.096805540 0.359557990
0.667959080 0.097388950 0.649719430
0.509230030 0.185260820 0.337651730
0.393093710 0.152966610 0.660858970
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.846516810 0.717918320 0.584594220
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888573940 0.978638080 0.593328640
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694683340 0.905230530 0.519027080
0.777189760 0.621330640 0.359507640
0.670259760 0.578070710 0.643590570
0.521155360 0.680751250 0.333947090
0.419167820 0.586584150 0.678759840
0.573971550 0.346086320 0.687532160
0.537854190 0.257666260 0.578450150
0.825857700 0.773866960 0.697918140
0.122227970 0.366490890 0.673996080
0.178342660 0.643862890 0.633300590
0.607528980 0.556985030 0.757364390
0.365314720 0.693017970 0.800627020
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
0.616120930 0.222892140 0.556155640
0.080712630 0.011498260 0.619596080
0.766872140 0.853717980 0.694227960
0.151387170 0.270522750 0.676460060
0.136824060 0.609155760 0.668273600
0.701295140 0.542047350 0.769856750
0.454394130 0.646681510 0.801972440
0.346780630 0.693111320 0.759356220
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
0.30155116 0.08790620 0.60815941
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34586578 0.34385784 0.53584991
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33218920 0.58845576 0.61812002
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34766196 0.83778413 0.53930866
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81517280 0.12145071 0.61665520
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84053221 0.35344762 0.53591141
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81889437 0.65390438 0.64912850
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84363796 0.85561250 0.54434350
0.96601779 0.38575348 0.65123159
0.54394553 0.21504392 0.64677548
0.56719039 0.51443354 0.69182257
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29609386 0.18568469 0.55127975
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36084327 0.43497121 0.59428930
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20032661 0.40769991 0.51292017
0.26830347 0.06955468 0.35602196
0.15119834 0.06859219 0.63746315
0.01497702 0.14399564 0.33585402
0.89691707 0.22961686 0.65876057
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38392623 0.68871003 0.56627003
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37718945 0.94561769 0.59078153
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18857490 0.85851296 0.51926961
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91742442 0.53332013 0.67999863
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78645635 0.20177808 0.55626766
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92755603 0.42721941 0.58560624
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70748600 0.43524909 0.51424778
0.75977405 0.09680554 0.35955799
0.66795908 0.09738895 0.64971943
0.50923003 0.18526082 0.33765173
0.39309371 0.15296661 0.66085897
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84651681 0.71791832 0.58459422
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88857394 0.97863808 0.59332864
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69468334 0.90523053 0.51902708
0.77718976 0.62133064 0.35950764
0.67025976 0.57807071 0.64359057
0.52115536 0.68075125 0.33394709
0.41916782 0.58658415 0.67875984
0.57397155 0.34608632 0.68753216
0.53785419 0.25766626 0.57845015
0.82585770 0.77386696 0.69791814
0.12222797 0.36649089 0.67399608
0.17834266 0.64386289 0.63330059
0.60752898 0.55698503 0.75736439
0.36531472 0.69301797 0.80062702
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
0.61612093 0.22289214 0.55615564
0.08071263 0.01149826 0.61959608
0.76687214 0.85371798 0.69422796
0.15138717 0.27052275 0.67646006
0.13682406 0.60915576 0.66827360
0.70129514 0.54204735 0.76985675
0.45439413 0.64668151 0.80197244
0.34678063 0.69311132 0.75935622
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.93841100 0.85658614 14.24776405
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37022684 3.35066083 12.55372022
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23695787 5.73410123 14.48111803
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38772939 8.16363665 12.63475071
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94330462 1.18345458 14.44680070
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.19041482 3.44410671 12.55516102
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97956879 6.37185353 15.20757478
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.22067825 8.33736200 12.75270533
9.41318647 3.75890535 15.25684530
5.30037931 2.09545677 15.15244898
5.52688466 5.01280503 16.20779779
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.88523332 1.80937104 12.91520557
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51617229 4.23849866 13.92281955
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95204659 3.97275839 12.01652961
2.61443487 0.67776306 8.34076855
1.47332501 0.66838425 14.93428269
0.14594088 1.40313959 7.86828051
8.73984694 2.23746016 15.43323183
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74110004 6.71101092 13.26639306
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67545470 9.21440137 13.84064063
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83753417 8.36562501 12.16528226
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93967712 5.19684201 15.93079030
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66348234 1.96619018 13.03206073
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03840277 4.16296264 13.71939560
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89396998 4.24120641 12.04763243
7.40348147 0.94330416 8.42360953
6.50880702 0.94898909 15.22141890
4.96210037 1.80524071 7.91039668
3.83043090 1.49055560 15.48239247
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24873068 6.99562584 13.69568632
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65854882 9.53616262 13.90031351
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76921676 8.82085596 12.15960034
7.57318572 6.05444458 8.42242995
6.53122558 5.63290598 15.07783392
5.07830460 6.63345802 7.82360556
4.08450537 5.71586366 15.90176833
5.59296245 3.37237585 16.10728343
5.24102334 2.51078249 13.55174501
8.04742170 7.54080730 16.35060285
1.19102845 3.57120451 15.79016448
1.73782795 6.27400604 14.83676357
5.91995679 5.42744037 17.74329057
3.55974353 6.75298887 18.75683362
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
6.00367950 2.17193234 13.02943636
0.78648969 0.11204272 14.51569869
7.47264753 8.31890119 16.26415049
1.47516503 2.63606024 15.84788982
1.33325742 5.93580866 15.65610005
6.83364426 5.28188283 18.03595758
4.42776181 6.30147157 18.78835369
3.37914143 6.75389850 17.78995453
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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 1355 (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) : 0.4232487E+04 (-0.2386395E+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 = 46043.18994371
-Hartree energ DENC = -76147.97313850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85866438
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00601107
eigenvalues EBANDS = -1935.64190259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.48747233 eV
energy without entropy = 4232.49348340 energy(sigma->0) = 4232.48947602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663078E+04 (-0.4560301E+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 = 46043.18994371
-Hartree energ DENC = -76147.97313850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85866438
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02544196
eigenvalues EBANDS = -6598.75171363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.59088568 eV
energy without entropy = -430.61632764 energy(sigma->0) = -430.59936633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129024E+03 (-0.5106776E+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 = 46043.18994371
-Hartree energ DENC = -76147.97313850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85866438
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01181473
eigenvalues EBANDS = -7111.64049559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.49329487 eV
energy without entropy = -943.50510960 energy(sigma->0) = -943.49723312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220021E+02 (-0.1215523E+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 = 46043.18994371
-Hartree energ DENC = -76147.97313850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85866438
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01178074
eigenvalues EBANDS = -7123.84067182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69350508 eV
energy without entropy = -955.70528582 energy(sigma->0) = -955.69743200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4009033E+00 (-0.4003722E+00)
number of electron 559.9999821 magnetization
augmentation part 51.8824919 magnetization
Broyden mixing:
rms(total) = 0.81260E+01 rms(broyden)= 0.81204E+01
rms(prec ) = 0.84375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -76147.97313850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85866438
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01177329
eigenvalues EBANDS = -7124.24156768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.09440840 eV
energy without entropy = -956.10618169 energy(sigma->0) = -956.09833283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080346E+03 (-0.4707913E+02)
number of electron 559.9999844 magnetization
augmentation part 42.2405777 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77453.05278744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82254305
PAW double counting = 45924.39466064 -45527.75857651
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5771.38434690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.05979665 eV
energy without entropy = -848.07139246 energy(sigma->0) = -848.06366192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4649945E+00 (-0.1441004E+01)
number of electron 559.9999845 magnetization
augmentation part 41.5606048 magnetization
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14621E+01
rms(prec ) = 0.14903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.2795 1.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77661.61126120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98723210
PAW double counting = 65602.67825991 -65205.71090003
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.85684345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59480212 eV
energy without entropy = -847.60639796 energy(sigma->0) = -847.59866740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3383999E+00 (-0.9631013E-01)
number of electron 559.9999845 magnetization
augmentation part 41.7751179 magnetization
Broyden mixing:
rms(total) = 0.59234E+00 rms(broyden)= 0.59232E+00
rms(prec ) = 0.60965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0864 1.0864 2.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77758.88280123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96222088
PAW double counting = 75667.97684733 -75271.06254738
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.16883237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25640223 eV
energy without entropy = -847.26799807 energy(sigma->0) = -847.26026751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4715341E-01 (-0.4114930E-01)
number of electron 559.9999845 magnetization
augmentation part 41.6996383 magnetization
Broyden mixing:
rms(total) = 0.85580E-01 rms(broyden)= 0.85535E-01
rms(prec ) = 0.96219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.5226 1.0366 1.0366 1.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77883.23361361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87571719
PAW double counting = 83506.02921399 -83109.68927956
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5361.10999737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20924882 eV
energy without entropy = -847.22084466 energy(sigma->0) = -847.21311410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6387948E-02 (-0.6981267E-02)
number of electron 559.9999845 magnetization
augmentation part 41.6571679 magnetization
Broyden mixing:
rms(total) = 0.59059E-01 rms(broyden)= 0.59030E-01
rms(prec ) = 0.67366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
2.5557 1.6615 1.0259 1.0259 0.6597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77906.46028212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43008982
PAW double counting = 83079.63510624 -82683.25830183
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.48095943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21563677 eV
energy without entropy = -847.22723261 energy(sigma->0) = -847.21950205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1525093E-03 (-0.6419109E-03)
number of electron 559.9999845 magnetization
augmentation part 41.6703779 magnetization
Broyden mixing:
rms(total) = 0.33056E-01 rms(broyden)= 0.33053E-01
rms(prec ) = 0.42030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4790
2.5003 2.2760 1.0289 1.0289 1.0198 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77917.37546306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53567081
PAW double counting = 82863.12724187 -82466.66811071
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5327.75353372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21548426 eV
energy without entropy = -847.22708010 energy(sigma->0) = -847.21934954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1499735E-02 (-0.7066293E-03)
number of electron 559.9999845 magnetization
augmentation part 41.6710335 magnetization
Broyden mixing:
rms(total) = 0.11663E-01 rms(broyden)= 0.11651E-01
rms(prec ) = 0.20755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
2.9670 2.5198 1.1497 1.1497 0.9058 0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77934.63262163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67697224
PAW double counting = 82537.83728973 -82141.30979707
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5310.70753782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21698399 eV
energy without entropy = -847.22857984 energy(sigma->0) = -847.22084927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3431411E-02 (-0.4407918E-03)
number of electron 559.9999845 magnetization
augmentation part 41.6761053 magnetization
Broyden mixing:
rms(total) = 0.13483E-01 rms(broyden)= 0.13477E-01
rms(prec ) = 0.17590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
3.1384 2.5398 1.1448 1.1448 1.1496 1.1496 0.8824 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77947.24090769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74785452
PAW double counting = 82445.58304138 -82049.00849888
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.22061528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22041540 eV
energy without entropy = -847.23201125 energy(sigma->0) = -847.22428068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4015823E-02 (-0.2761502E-03)
number of electron 559.9999845 magnetization
augmentation part 41.6751596 magnetization
Broyden mixing:
rms(total) = 0.93766E-02 rms(broyden)= 0.93684E-02
rms(prec ) = 0.12253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6080
3.5153 2.4225 2.2827 1.1421 1.1421 0.8962 1.0288 1.0212 1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77954.47356260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77433287
PAW double counting = 82495.13116227 -82098.55747669
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.01759762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22443123 eV
energy without entropy = -847.23602707 energy(sigma->0) = -847.22829651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.5018534E-02 (-0.1268222E-03)
number of electron 559.9999845 magnetization
augmentation part 41.6732119 magnetization
Broyden mixing:
rms(total) = 0.37270E-02 rms(broyden)= 0.37207E-02
rms(prec ) = 0.54218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7205
4.8745 2.7814 2.4842 1.0785 1.0785 1.0892 1.0892 0.9254 0.9254 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77963.25675346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80790814
PAW double counting = 82597.10312437 -82200.53747762
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.26496174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22944976 eV
energy without entropy = -847.24104561 energy(sigma->0) = -847.23331504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2132894E-02 (-0.3921783E-04)
number of electron 559.9999845 magnetization
augmentation part 41.6719022 magnetization
Broyden mixing:
rms(total) = 0.36999E-02 rms(broyden)= 0.36986E-02
rms(prec ) = 0.43535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7122
5.3407 2.8256 2.4695 1.0189 1.0189 1.0202 1.0202 1.1972 1.1147 0.9615
0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77967.20889990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81245094
PAW double counting = 82609.34950849 -82212.78787078
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.31548196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23158265 eV
energy without entropy = -847.24317850 energy(sigma->0) = -847.23544794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1021071E-02 (-0.1946359E-04)
number of electron 559.9999845 magnetization
augmentation part 41.6721233 magnetization
Broyden mixing:
rms(total) = 0.25347E-02 rms(broyden)= 0.25332E-02
rms(prec ) = 0.30062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7291
5.6645 2.8272 2.4578 1.3533 1.3533 1.2490 1.0556 1.0556 0.8777 0.8777
0.9889 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77968.22322480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80739564
PAW double counting = 82593.76057994 -82197.19936555
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.29669951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23260372 eV
energy without entropy = -847.24419957 energy(sigma->0) = -847.23646901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.7437790E-03 (-0.2751376E-05)
number of electron 559.9999845 magnetization
augmentation part 41.6723630 magnetization
Broyden mixing:
rms(total) = 0.13413E-02 rms(broyden)= 0.13410E-02
rms(prec ) = 0.17134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8746
6.9228 3.2559 2.5395 2.4772 0.9642 0.9642 1.1719 1.1719 1.0475 1.0475
0.8630 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77968.91719443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80429183
PAW double counting = 82583.09940418 -82186.53903251
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.59952713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23334750 eV
energy without entropy = -847.24494335 energy(sigma->0) = -847.23721279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5603755E-03 (-0.4166144E-05)
number of electron 559.9999845 magnetization
augmentation part 41.6727022 magnetization
Broyden mixing:
rms(total) = 0.73611E-03 rms(broyden)= 0.73539E-03
rms(prec ) = 0.87900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8622
7.1045 3.4161 2.6141 2.4807 1.2587 1.2587 0.9845 0.9845 1.0286 1.0286
0.8700 0.8700 1.0856 1.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77969.62834421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80154011
PAW double counting = 82575.90244075 -82179.34281959
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.88543549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23390788 eV
energy without entropy = -847.24550373 energy(sigma->0) = -847.23777316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.9444495E-04 (-0.3292102E-05)
number of electron 559.9999845 magnetization
augmentation part 41.6724172 magnetization
Broyden mixing:
rms(total) = 0.70071E-03 rms(broyden)= 0.69953E-03
rms(prec ) = 0.77558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
7.3453 3.5332 2.7965 2.4782 1.2502 1.2502 0.9806 0.9806 1.1247 1.1247
0.9125 0.9125 0.9398 0.8164 0.8164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77969.75929355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80448467
PAW double counting = 82577.68058480 -82181.12066002
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.75782877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23400232 eV
energy without entropy = -847.24559817 energy(sigma->0) = -847.23786761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3131121E-04 (-0.3403619E-06)
number of electron 559.9999845 magnetization
augmentation part 41.6725789 magnetization
Broyden mixing:
rms(total) = 0.59658E-03 rms(broyden)= 0.59654E-03
rms(prec ) = 0.64571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8153
7.3762 3.7193 2.8039 2.4488 1.5487 1.2746 1.2746 1.0495 1.0495 0.8621
0.9097 0.9097 0.9795 0.9795 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77969.80257230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80402008
PAW double counting = 82576.95361434 -82180.39266727
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.71513905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23403364 eV
energy without entropy = -847.24562948 energy(sigma->0) = -847.23789892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1985301E-04 (-0.2029351E-06)
number of electron 559.9999845 magnetization
augmentation part 41.6726042 magnetization
Broyden mixing:
rms(total) = 0.27895E-03 rms(broyden)= 0.27884E-03
rms(prec ) = 0.31578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9034
7.8305 4.6863 2.9299 2.4958 2.2098 1.2533 1.2533 1.0103 1.0103 1.0428
0.9971 0.8650 0.8650 0.9874 0.9874 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77969.84142401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80465651
PAW double counting = 82579.11714611 -82182.55572421
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.67741845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23405349 eV
energy without entropy = -847.24564934 energy(sigma->0) = -847.23791877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9443072E-05 (-0.1604492E-06)
number of electron 559.9999845 magnetization
augmentation part 41.6726042 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.18994371
-Hartree energ DENC = -77969.90889437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80529298
PAW double counting = 82579.64355162 -82183.08181679
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.61090691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23406293 eV
energy without entropy = -847.24565878 energy(sigma->0) = -847.23792821
--------------------------------------------------------------------------------------------------------
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 -90.3124 2 -90.2991 3 -90.2505 4 -89.9476 5 -90.0526
6 -90.2165 7 -90.4078 8 -90.1667 9 -90.2355 10 -90.1930
11 -89.9183 12 -90.4408 13 -90.2031 14 -90.3679 15 -90.4601
16 -90.2802 17 -91.1938 18 -89.9644 19 -90.4037 20 -90.1880
21 -90.4750 22 -90.2401 23 -90.1661 24 -90.6483 25 -89.9417
26 -90.5919 27 -90.1812 28 -91.1818 29 -90.7687 30 -90.7243
31 -90.4888 32 -75.4328 33 -76.3306 34 -76.1486 35 -75.9986
36 -76.4483 37 -76.1223 38 -76.1385 39 -75.9582 40 -76.0568
41 -76.2332 42 -76.0641 43 -75.6947 44 -76.1969 45 -76.3091
46 -76.1979 47 -76.7527 48 -75.4624 49 -75.9536 50 -76.0971
51 -76.2059 52 -76.4122 53 -76.1887 54 -76.1565 55 -76.2273
56 -76.0433 57 -76.3550 58 -76.0430 59 -76.3662 60 -76.1104
61 -76.0621 62 -76.4835 63 -75.4654 64 -76.5221 65 -76.1309
66 -76.9423 67 -76.5046 68 -76.4335 69 -76.1121 70 -76.6021
71 -76.0667 72 -76.3676 73 -76.0520 74 -76.5553 75 -76.2743
76 -76.8063 77 -76.2912 78 -76.4077 79 -75.4927 80 -76.1090
81 -76.0830 82 -76.5138 83 -76.4852 84 -76.2459 85 -76.1567
86 -76.9568 87 -76.0413 88 -76.5266 89 -76.0335 90 -76.4903
91 -76.1746 92 -76.2902 93 -76.1851 94 -76.2939 95 -76.6269
96 -76.6169 97 -76.2871 98 -76.3915 99 -76.0560 100 -76.4709
101 -74.6816 102 -38.9206 103 -40.6573 104 -38.9559 105 -40.6048
106 -38.9388 107 -40.7108 108 -38.9679 109 -40.6878 110 -40.4975
111 -40.3090 112 -40.5552 113 -40.2811 114 -40.1694 115 -40.7152
116 -38.5526 117 -38.6186
E-fermi : -1.1876 XC(G=0): -6.1496 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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251 -3.2623 2.00000
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255 -3.1970 2.00000
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258 -3.1292 2.00000
259 -3.0991 2.00000
260 -3.0776 2.00000
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262 -3.0520 2.00000
263 -3.0276 2.00000
264 -3.0037 2.00000
265 -2.9923 2.00000
266 -2.9846 2.00000
267 -2.9646 2.00000
268 -2.9466 2.00000
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270 -2.8396 2.00000
271 -2.8042 2.00000
272 -2.7477 2.00000
273 -2.7180 2.00000
274 -2.6888 2.00000
275 -2.6516 2.00000
276 -2.5563 2.00000
277 -2.4974 2.00000
278 -2.4472 2.00000
279 -2.4198 2.00000
280 -1.3559 1.99987
281 2.5599 -0.00000
282 3.1392 -0.00000
283 3.6296 -0.00000
284 4.0286 -0.00000
285 4.3880 0.00000
286 4.4666 0.00000
287 4.4966 0.00000
288 4.5703 0.00000
289 4.6244 0.00000
290 4.8030 0.00000
291 4.8401 0.00000
292 5.1096 0.00000
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294 5.1925 0.00000
295 5.2408 0.00000
296 5.2894 0.00000
297 5.3751 0.00000
298 5.3768 0.00000
299 5.4501 0.00000
300 5.4904 0.00000
301 5.5889 0.00000
302 5.6419 0.00000
303 5.7154 0.00000
304 5.7221 0.00000
305 5.8535 0.00000
306 5.9111 0.00000
307 5.9942 0.00000
308 6.0401 0.00000
309 6.0915 0.00000
310 6.1230 0.00000
311 6.1899 0.00000
312 6.2225 0.00000
313 6.2527 0.00000
314 6.2739 0.00000
315 6.3410 0.00000
316 6.3484 0.00000
317 6.3652 0.00000
318 6.4107 0.00000
319 6.4576 0.00000
320 6.5117 0.00000
321 6.5474 0.00000
322 6.5540 0.00000
323 6.5887 0.00000
324 6.5931 0.00000
325 6.6317 0.00000
326 6.6561 0.00000
327 6.6658 0.00000
328 6.7465 0.00000
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330 6.8026 0.00000
331 6.8283 0.00000
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333 6.8608 0.00000
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335 6.8800 0.00000
336 6.9268 0.00000
337 6.9900 0.00000
338 6.9966 0.00000
339 7.0307 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9577 2.00000
3 -21.8031 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 26.807 -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 57727.42267 57642.77012-69327.19139 -99.89797 452.13089 -172.46910
Hartree 67661.31700 67346.03382-57037.32426 -6.00026 472.91721 -114.93021
E(xc) -2610.99862 -2609.49919 -2611.08287 0.54435 -0.15193 -0.33063
Local ************************118463.11388 108.02044 -944.07674 258.92027
n-local -799.74867 -795.04976 -780.46390 -10.98662 -3.86551 -0.32773
augment 335.34489 332.14022 329.51337 1.12271 1.54164 1.84247
Kinetic 10532.22583 10479.52112 10438.69619 14.89787 23.02984 26.20177
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4588439 -24.6269967 -41.1417957 7.7005287 1.5254015 -1.0931691
in kB -12.5745863 -17.7373884 -29.6320342 5.5462414 1.0986577 -0.7873459
external PRESSURE = -19.9813363 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
-----------------------------------------------------------------------------------------------
0.494E+01 0.113E+02 0.738E+02 -.446E+01 -.104E+02 -.737E+02 -.458E+00 -.761E+00 -.316E-01 -.277E-04 -.119E-03 -.251E-03
0.232E+01 0.785E+01 0.232E+03 -.248E+01 -.765E+01 -.231E+03 0.761E-01 -.259E+00 -.306E+00 -.110E-04 -.483E-04 0.176E-03
0.445E+02 0.565E+02 -.460E+03 -.445E+02 -.576E+02 0.459E+03 0.275E-01 0.110E+01 0.322E+00 0.112E-04 -.314E-03 0.413E-03
0.248E+01 -.905E+01 0.508E+03 -.281E+01 0.117E+02 -.510E+03 0.320E+00 -.270E+01 0.146E+01 0.110E-03 -.872E-04 0.214E-03
0.188E+02 0.460E+00 -.771E+02 -.159E+02 0.101E+01 0.777E+02 -.293E+01 -.923E+00 -.118E+01 -.106E-03 -.852E-04 -.501E-03
0.814E+01 0.290E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.289E+00 -.763E-04 -.358E-04 0.405E-03
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-.145E+02 -.494E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.306E-04 0.265E-04 -.679E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.107E-05 -.715E-04 -.236E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.321E-06 0.377E-04 0.257E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.406E-05 0.684E-04 -.945E-04
-.359E+02 0.357E+02 -.267E+02 0.419E+02 -.383E+02 0.224E+02 -.594E+01 0.262E+01 0.430E+01 -.336E-04 -.399E-04 0.271E-04
0.453E+02 0.545E+02 -.977E+02 -.511E+02 -.591E+02 0.944E+02 0.581E+01 0.462E+01 0.327E+01 -.165E-04 -.117E-03 0.705E-04
0.458E+02 -.774E+02 -.146E+03 -.506E+02 0.842E+02 0.145E+03 0.484E+01 -.675E+01 0.471E+00 -.105E-03 0.704E-05 0.133E-03
-.256E+02 0.751E+02 -.164E+03 0.282E+02 -.828E+02 0.165E+03 -.255E+01 0.773E+01 -.597E+00 0.541E-04 -.646E-04 0.279E-03
0.306E+02 -.241E+00 -.206E+03 -.342E+02 -.248E+01 0.213E+03 0.362E+01 0.274E+01 -.692E+01 0.111E-04 0.557E-04 0.376E-03
-.862E+02 0.115E+02 -.168E+03 0.941E+02 -.127E+02 0.171E+03 -.781E+01 0.113E+01 -.275E+01 -.514E-04 0.762E-04 0.126E-03
-.563E+02 0.219E+02 -.122E+03 0.635E+02 -.255E+02 0.122E+03 -.722E+01 0.373E+01 -.449E+00 -.175E-03 0.858E-04 0.114E-03
0.340E+02 -.226E+02 -.546E+02 -.356E+02 0.227E+02 0.473E+02 0.163E+01 -.939E-01 0.779E+01 -.678E-04 0.661E-04 0.282E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.191E+02 0.100E+03 0.853E-12 -.203E-12 -.190E-11 0.140E+03 0.192E+02 -.100E+03 -.578E-03 0.837E-03 0.261E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.021703 0.093875 0.058320
3.65212 1.18156 7.18930 -0.084507 -0.053404 -0.085714
2.93841 0.85659 14.24776 -0.027699 0.017236 -0.031313
0.98910 3.84707 3.50002 -0.006299 -0.017473 -0.035208
0.92085 3.69558 10.83033 -0.055615 0.549288 -0.594280
3.43530 3.58730 5.34971 -0.010351 0.014132 -0.085772
3.37023 3.35066 12.55372 0.023250 0.009781 -0.006993
1.26609 6.12413 8.94221 -0.114366 -0.224680 0.243972
3.70954 6.05660 7.17783 -0.034214 0.002208 0.038295
3.23696 5.73410 14.48112 -0.020433 0.022560 -0.005930
1.11662 8.70475 3.42756 0.001504 -0.009722 -0.043234
0.87078 8.50959 10.85368 0.397187 -0.281965 -0.046130
3.51474 8.46827 5.34655 -0.020565 -0.033187 -0.094830
3.38773 8.16364 12.63475 0.028444 -0.039421 0.003791
6.09869 1.66134 9.05363 0.036935 -0.039173 -0.234233
8.48284 0.93746 7.21389 0.066651 -0.037780 -0.120077
7.94330 1.18345 14.44680 0.040535 -0.000887 -0.032371
5.82459 3.56938 3.47336 0.044161 -0.007457 -0.015346
5.85726 4.11193 10.79327 -0.259160 0.866072 -0.179720
8.26296 3.36034 5.36980 0.009833 0.069163 -0.089978
8.19041 3.44411 12.55516 0.008577 -0.006507 -0.004708
6.17059 6.58832 9.01652 -0.060016 -0.085248 0.103045
8.54518 5.86533 7.14066 0.077488 0.016222 0.014972
7.97957 6.37185 15.20757 0.007428 0.003116 -0.011024
5.89578 8.44666 3.45139 0.049579 -0.008956 0.001209
5.76001 8.98597 10.84576 0.412487 -0.657896 0.585138
8.36136 8.25931 5.29831 0.011472 0.002085 -0.109437
8.22068 8.33736 12.75271 -0.001531 0.028212 -0.026154
9.41319 3.75891 15.25685 0.019703 -0.025415 0.005107
5.30038 2.09546 15.15245 -0.036941 0.016566 0.014085
5.52688 5.01281 16.20780 -0.019949 0.011829 -0.010268
0.70693 0.14143 2.41478 -0.016707 -0.014928 0.022484
0.80354 0.27316 10.26625 -0.093614 -0.027605 0.008225
2.94701 2.33916 6.28181 0.005693 0.006190 0.037781
2.88523 1.80937 12.91521 -0.013807 -0.045073 0.031520
1.51405 2.61122 2.51433 0.000924 0.037551 0.011692
1.53129 2.68814 9.71572 -0.026972 -0.180806 -0.065530
4.08418 4.76374 6.26957 0.021699 -0.069417 -0.006670
3.51617 4.23850 13.92282 0.026592 -0.022345 0.006922
4.54227 3.00340 4.30632 0.032900 -0.020802 0.011973
4.37915 3.64663 11.25426 -0.457754 -0.664990 1.090334
2.17960 4.23687 4.54798 -0.037319 0.019533 0.021062
1.95205 3.97276 12.01653 -0.031406 0.012540 -0.027957
2.61443 0.67776 8.34077 0.024762 -0.005659 -0.010251
1.47333 0.66838 14.93428 0.005410 -0.007937 0.003020
0.14594 1.40314 7.86828 -0.033286 0.024381 -0.016186
8.73985 2.23746 15.43323 0.006058 -0.004932 -0.008257
0.50429 5.06347 2.56386 -0.008549 -0.017698 0.023872
0.70026 5.12930 10.09721 -0.307148 0.184503 -0.511896
3.01379 7.22496 6.27768 -0.011927 0.051605 -0.008467
3.74110 6.71101 13.26639 -0.026269 0.014949 -0.032209
1.62502 7.42434 2.49227 0.003588 0.006980 0.024564
1.41301 7.57706 9.64875 -0.047077 0.135591 -0.002338
4.11910 9.66193 6.27926 0.021292 -0.022320 0.027297
3.67545 9.21440 13.84064 0.011163 0.002451 0.008837
4.65353 7.88023 4.34164 0.015956 0.004665 0.032237
4.29534 8.47306 11.32413 0.154649 -0.052581 0.001003
2.28489 9.10392 4.49575 -0.011356 0.025991 0.035364
1.83753 8.36563 12.16528 -0.025894 0.037302 -0.009917
2.70938 5.61923 8.39061 0.073218 0.018231 -0.074289
0.28934 6.25201 7.65414 -0.020205 0.064040 -0.087098
8.93968 5.19684 15.93079 -0.023659 0.013890 -0.000568
5.44646 9.61874 2.44216 0.012766 -0.010753 0.014429
5.61774 0.77526 10.33697 0.068998 -0.056718 0.260284
7.97477 1.89250 6.00260 -0.025265 0.022856 0.042872
7.66348 1.96619 13.03206 -0.008116 -0.009334 0.015409
6.34807 2.30089 2.53032 -0.009039 0.026264 0.007027
6.42912 3.15709 9.60395 0.088155 -0.053053 0.207604
8.57548 4.32833 6.63677 -0.011283 -0.089107 -0.032872
9.03840 4.16296 13.71940 -0.001653 0.004739 0.001138
9.51132 3.20221 4.34874 0.052456 -0.032700 0.004408
9.23204 3.17467 11.40587 1.109214 -0.327322 -1.760595
6.98899 3.94268 4.55149 -0.044402 0.012658 0.014869
6.89397 4.24121 12.04763 -0.001998 0.004648 0.002292
7.40348 0.94330 8.42361 -0.098030 0.025642 0.086902
6.50881 0.94899 15.22142 -0.025982 0.005824 0.014306
4.96210 1.80524 7.91040 0.078611 0.017931 0.097267
3.83043 1.49056 15.48239 0.041260 0.018997 0.004782
5.40975 4.75821 2.47045 -0.007513 -0.002443 -0.008078
5.73783 5.63544 10.25661 -0.196157 0.060845 -0.333129
8.05979 6.77225 5.88408 -0.032848 0.041422 0.007335
8.24873 6.99563 13.69569 0.000331 -0.042743 0.048038
6.38818 7.16377 2.51243 0.009478 0.017792 0.014157
6.32809 8.08806 9.62085 -0.015166 0.131894 -0.042552
8.67768 9.19784 6.59030 0.012726 -0.019999 0.023166
8.65855 9.53616 13.90031 -0.016261 0.013938 0.008589
9.60864 8.12604 4.27782 0.060744 -0.026288 0.023709
9.13650 8.06737 11.37972 -0.619122 0.496393 1.521742
7.09137 8.85605 4.48321 -0.050712 0.037168 0.003148
6.76922 8.82086 12.15960 0.007455 -0.000759 0.005023
7.57319 6.05444 8.42243 -0.025759 -0.005088 -0.000389
6.53123 5.63291 15.07783 -0.023031 0.003224 0.007321
5.07830 6.63346 7.82361 0.013412 0.023286 -0.042468
4.08451 5.71586 15.90177 0.011409 0.016632 -0.004120
5.59296 3.37238 16.10728 -0.001462 0.007938 -0.004552
5.24102 2.51078 13.55175 0.009370 -0.020490 -0.018307
8.04742 7.54081 16.35060 -0.006737 -0.001390 -0.005951
1.19103 3.57120 15.79016 -0.002395 -0.012474 0.004130
1.73783 6.27401 14.83676 -0.021242 -0.033090 -0.003604
5.91996 5.42744 17.74329 -0.024633 -0.001999 -0.005095
3.55974 6.75299 18.75683 -0.052410 -0.000756 -0.357055
1.01464 1.08523 2.51103 0.003276 -0.016268 -0.013594
1.95568 2.89529 1.69761 0.007550 -0.015240 -0.005433
0.94436 5.95778 2.56480 0.011012 0.012280 -0.012071
2.05618 7.67303 1.65822 0.000300 -0.016261 0.000706
5.78160 0.81113 2.52924 0.002403 -0.015422 -0.027699
6.72430 2.56641 1.67514 0.000512 -0.011985 0.004075
5.78424 5.68039 2.53562 0.013120 0.019785 -0.010768
6.77779 7.41649 1.65929 0.004174 -0.018330 0.004921
6.00368 2.17193 13.02944 -0.010082 -0.000817 -0.006614
0.78649 0.11204 14.51570 0.010387 0.008435 0.003988
7.47265 8.31890 16.26415 -0.008432 -0.013847 -0.013452
1.47517 2.63606 15.84789 -0.000875 0.014351 0.001790
1.33326 5.93581 15.65610 0.028205 0.012421 0.013269
6.83364 5.28188 18.03596 0.023885 0.008866 0.034584
4.42776 6.30147 18.78835 -0.076458 0.063852 0.024551
3.37914 6.75390 17.78995 0.019602 0.028122 0.438802
-----------------------------------------------------------------------------------
total drift: 0.051600 0.027217 0.006824
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2340629313 eV
energy without entropy= -847.2456587789 energy(sigma->0) = -847.23792821
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.972 0.494 2.090
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.442 1.946
29 0.624 0.960 0.478 2.061
30 0.627 0.973 0.490 2.089
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 4.243
40 1.235 2.990 0.006 4.230
41 1.233 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 4.229
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 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.962 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.983 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.973 0.006 4.218
95 1.232 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 4.214
99 1.244 2.960 0.011 4.214
100 1.240 2.965 0.010 4.216
101 1.251 2.927 0.015 4.192
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 0.152 0.006 0.000 0.158
116 0.154 0.006 0.000 0.160
117 0.154 0.005 0.000 0.160
--------------------------------------------------
tot 108.13 239.32 16.13 363.59
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1050.104
User time (sec): 869.474
System time (sec): 180.630
Elapsed time (sec): 1052.474
Maximum memory used (kb): 942564.
Average memory used (kb): N/A
Minor page faults: 293112
Major page faults: 0
Voluntary context switches: 22004