iterations/neb0_image08_iter83_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 04:35:11
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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.314 0.597 0.613- 39 1.62 94 1.62 99 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.538- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.661 0.654- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.612 0.495 0.721- 95 1.64 92 1.66 101 1.66 100 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.187 0.552- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.351 0.441 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.149 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.369 0.687 0.559- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.871 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.927 0.545 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.431 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.664 0.106 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.720 0.588- 28 1.66 24 1.66
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.881 0.980 0.595- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.668 0.584 0.666- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.672- 117 0.96 10 1.62
95 0.556 0.345 0.699- 30 1.61 31 1.64
96 0.540 0.278 0.586- 110 0.98 30 1.65
97 0.837 0.786 0.700- 112 0.97 24 1.64
98 0.121 0.369 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.63
100 0.742 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.574 0.765- 116 0.97 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.611 0.234 0.563- 96 0.98
111 0.079 0.016 0.619- 45 0.98
112 0.774 0.863 0.698- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.108 0.618 0.656- 99 0.98
115 0.815 0.520 0.766- 100 0.97
116 0.539 0.571 0.804- 101 0.97
117 0.368 0.662 0.705- 94 0.96
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)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302440620 0.089236200 0.609145110
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341549190 0.348923560 0.537006580
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.313873960 0.596749610 0.613293420
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339311620 0.842484880 0.538487050
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.809610320 0.124808570 0.617878390
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832699070 0.354339340 0.536184960
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813792550 0.660870140 0.654045480
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834715710 0.856747380 0.545568860
0.963548900 0.390448830 0.650793000
0.539612530 0.223462980 0.653137100
0.611732660 0.494532820 0.721266420
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304286350 0.187334480 0.552143530
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.350906210 0.440881730 0.595005230
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192728530 0.405642960 0.514219860
0.261885800 0.073200270 0.356510000
0.149439640 0.073511180 0.636789630
0.008559350 0.147641230 0.336342060
0.895811070 0.233355420 0.658480630
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.368645990 0.687264340 0.558875900
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373062880 0.944037420 0.592021650
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180645280 0.870911470 0.519944260
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927462330 0.544595720 0.678176300
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.779708000 0.202354510 0.556780990
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915799800 0.430934690 0.586180670
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700791120 0.437699030 0.514600510
0.753356380 0.100451130 0.360046030
0.664444310 0.105541880 0.653120800
0.502812360 0.188906410 0.338139770
0.390628490 0.152163320 0.662863780
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823727800 0.720008300 0.587504460
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880629010 0.979973340 0.594729960
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687825810 0.908466890 0.519442340
0.770772090 0.624976230 0.359995680
0.667522970 0.583834870 0.665774480
0.514737690 0.684396840 0.334435130
0.401714100 0.616278770 0.671689550
0.555936490 0.345057250 0.699213770
0.540081800 0.278240660 0.586434640
0.837280420 0.785970130 0.699994550
0.120577690 0.369096990 0.672389340
0.155949600 0.648916100 0.622279150
0.741506640 0.452958870 0.764091740
0.503995500 0.574244220 0.765237480
0.097708310 0.115016470 0.107670390
0.194281350 0.300771950 0.072949800
0.090496510 0.615055630 0.109965350
0.204595300 0.791082100 0.071268450
0.586913040 0.086887250 0.108447700
0.683656500 0.267020260 0.071990670
0.587183350 0.586589550 0.108719710
0.689145210 0.764754320 0.071313980
0.611260530 0.233536990 0.563206640
0.079363990 0.016336170 0.618658240
0.773905550 0.862748150 0.697730540
0.147983670 0.272406180 0.673714830
0.107547300 0.618342020 0.656480850
0.815167790 0.520052740 0.766493840
0.538670460 0.570977470 0.804020330
0.368318320 0.662115780 0.705223530
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)
0.12270821 0.13100301 0.38622428
0.36837736 0.12490156 0.30736002
0.30244062 0.08923620 0.60914511
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34154919 0.34892356 0.53700658
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31387396 0.59674961 0.61329342
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33931162 0.84248488 0.53848705
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.80961032 0.12480857 0.61787839
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83269907 0.35433934 0.53618496
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81379255 0.66087014 0.65404548
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83471571 0.85674738 0.54556886
0.96354890 0.39044883 0.65079300
0.53961253 0.22346298 0.65313710
0.61173266 0.49453282 0.72126642
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30428635 0.18733448 0.55214353
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35090621 0.44088173 0.59500523
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19272853 0.40564296 0.51421986
0.26188580 0.07320027 0.35651000
0.14943964 0.07351118 0.63678963
0.00855935 0.14764123 0.33634206
0.89581107 0.23335542 0.65848063
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36864599 0.68726434 0.55887590
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37306288 0.94403742 0.59202165
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18064528 0.87091147 0.51994426
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92746233 0.54459572 0.67817630
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.77970800 0.20235451 0.55678099
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91579980 0.43093469 0.58618067
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70079112 0.43769903 0.51460051
0.75335638 0.10045113 0.36004603
0.66444431 0.10554188 0.65312080
0.50281236 0.18890641 0.33813977
0.39062849 0.15216332 0.66286378
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82372780 0.72000830 0.58750446
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88062901 0.97997334 0.59472996
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68782581 0.90846689 0.51944234
0.77077209 0.62497623 0.35999568
0.66752297 0.58383487 0.66577448
0.51473769 0.68439684 0.33443513
0.40171410 0.61627877 0.67168955
0.55593649 0.34505725 0.69921377
0.54008180 0.27824066 0.58643464
0.83728042 0.78597013 0.69999455
0.12057769 0.36909699 0.67238934
0.15594960 0.64891610 0.62227915
0.74150664 0.45295887 0.76409174
0.50399550 0.57424422 0.76523748
0.09770831 0.11501647 0.10767039
0.19428135 0.30077195 0.07294980
0.09049651 0.61505563 0.10996535
0.20459530 0.79108210 0.07126845
0.58691304 0.08688725 0.10844770
0.68365650 0.26702026 0.07199067
0.58718335 0.58658955 0.10871971
0.68914521 0.76475432 0.07131398
0.61126053 0.23353699 0.56320664
0.07936399 0.01633617 0.61865824
0.77390555 0.86274815 0.69773054
0.14798367 0.27240618 0.67371483
0.10754730 0.61834202 0.65648085
0.81516779 0.52005274 0.76649384
0.53867046 0.57097747 0.80402033
0.36831832 0.66211578 0.70522353
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94707818 0.86954609 14.27085671
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32816460 3.40002282 12.58081831
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.05848831 5.81491916 14.36804199
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30636100 8.20944227 12.61550229
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.88910203 1.21617464 14.47545720
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11408620 3.45279592 12.56156966
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92985502 6.43973012 15.32276821
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13373699 8.34842063 12.78141267
9.38912882 3.80465834 15.24657015
5.25815717 2.17749479 15.30148697
5.96091879 4.81888605 16.89759888
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96506357 1.82544712 12.93544193
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.41934240 4.29609266 13.93959213
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87800847 3.95271481 12.04697833
2.55189904 0.71328685 8.35220220
1.45618767 0.71631646 14.91850368
0.08340505 1.43866339 7.87971415
8.72906973 2.27388989 15.42667349
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.59220449 6.69692365 13.09316574
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63524408 9.19900271 13.86969377
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76026541 8.48644006 12.18108774
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03748973 5.30671497 15.88809734
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.59772426 1.97180710 13.04408686
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92384631 4.19916552 13.73285316
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82873293 4.26507941 12.05589608
7.34094564 0.97882796 8.43504318
6.47455798 1.02843385 15.30110510
4.89956454 1.84076451 7.92183033
3.80640901 1.48272808 15.52936052
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02666728 7.01599128 13.76386649
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.58113087 9.54917382 13.93314319
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70239480 8.85239209 12.16932892
7.51064989 6.08996838 8.43386359
6.50455743 5.68907380 15.59755147
5.01576877 6.66898182 7.83503921
3.91443074 6.00521754 15.73612784
5.41722306 3.36234826 16.38095646
5.26272989 2.71126603 13.73880309
8.15872834 7.65874446 16.39924832
1.17494760 3.59659918 15.75252229
1.51962281 6.32324613 14.57855680
7.22547798 4.41377618 17.90089678
4.91109343 5.59561944 17.92773881
0.95210104 1.12075729 2.52246744
1.89313964 2.93081813 1.70904457
0.88182695 5.99329888 2.57623303
1.99364207 7.70855713 1.66965444
5.71906847 0.84665717 2.54067801
6.66176771 2.60193086 1.68657438
5.72170246 5.71591628 2.54705058
6.71525145 7.45201082 1.67072110
5.95631821 2.27565916 13.19462494
0.77334812 0.15918487 14.49372728
7.54118333 8.40689405 16.34620782
1.44200024 2.65441299 15.78357545
1.04797531 6.02532251 15.37982328
7.94325580 5.06756032 17.95717241
5.24897734 5.56378718 18.83633100
3.58901157 6.45186804 16.52175119
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
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) : 0.4236674E+04 (-0.2386339E+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 = 46079.26015368
-Hartree energ DENC = -76185.14247617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96491717
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00751507
eigenvalues EBANDS = -1930.46081095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.67418507 eV
energy without entropy = 4236.68170014 energy(sigma->0) = 4236.67669009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4666754E+04 (-0.4568116E+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 = 46079.26015368
-Hartree energ DENC = -76185.14247617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96491717
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161310
eigenvalues EBANDS = -6597.23409379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.07996960 eV
energy without entropy = -430.09158270 energy(sigma->0) = -430.08384063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129419E+03 (-0.5107871E+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 = 46079.26015368
-Hartree energ DENC = -76185.14247617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96491717
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17701083
eigenvalues EBANDS = -7110.34142842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.02190650 eV
energy without entropy = -943.19891733 energy(sigma->0) = -943.08091011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1216911E+02 (-0.1212434E+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 = 46079.26015368
-Hartree energ DENC = -76185.14247617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96491717
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18158350
eigenvalues EBANDS = -7122.51511264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19101805 eV
energy without entropy = -955.37260155 energy(sigma->0) = -955.25154588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3988506E+00 (-0.3983178E+00)
number of electron 560.0000361 magnetization
augmentation part 51.8887757 magnetization
Broyden mixing:
rms(total) = 0.81248E+01 rms(broyden)= 0.81191E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -76185.14247617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96491717
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18120870
eigenvalues EBANDS = -7122.91358841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58986862 eV
energy without entropy = -955.77107732 energy(sigma->0) = -955.65027152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079802E+03 (-0.4715424E+02)
number of electron 560.0000300 magnetization
augmentation part 42.2506859 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -77512.25168378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81800648
PAW double counting = 45890.79011829 -45494.16103530
entropy T*S EENTRO = 0.06616433
eigenvalues EBANDS = -5747.84854452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.60964982 eV
energy without entropy = -847.67581415 energy(sigma->0) = -847.63170460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6095082E+00 (-0.1489604E+01)
number of electron 560.0000300 magnetization
augmentation part 41.5647209 magnetization
Broyden mixing:
rms(total) = 0.14801E+01 rms(broyden)= 0.14799E+01
rms(prec ) = 0.15098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
1.2862 1.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -77730.02769900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96979654
PAW double counting = 65477.36055074 -65080.41056699
entropy T*S EENTRO = 0.09655912
eigenvalues EBANDS = -5540.96610675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00014167 eV
energy without entropy = -847.09670079 energy(sigma->0) = -847.03232804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3231798E+00 (-0.1766685E+00)
number of electron 560.0000303 magnetization
augmentation part 41.7852794 magnetization
Broyden mixing:
rms(total) = 0.60301E+00 rms(broyden)= 0.60293E+00
rms(prec ) = 0.62246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
1.0763 1.0763 2.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -77843.50904701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02474317
PAW double counting = 75894.77171224 -75497.84545610
entropy T*S EENTRO = 0.04232727
eigenvalues EBANDS = -5431.13856606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67696182 eV
energy without entropy = -846.71928909 energy(sigma->0) = -846.69107091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.8564385E-01 (-0.7583170E-01)
number of electron 560.0000300 magnetization
augmentation part 41.7060726 magnetization
Broyden mixing:
rms(total) = 0.15521E+00 rms(broyden)= 0.15490E+00
rms(prec ) = 0.17159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
2.4696 1.1241 1.1241 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -77963.99945828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15702443
PAW double counting = 82690.25476807 -82293.88895344
entropy T*S EENTRO = 0.07086998
eigenvalues EBANDS = -5315.16289342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59131798 eV
energy without entropy = -846.66218796 energy(sigma->0) = -846.61494130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.4631303E-01 (-0.1774350E-01)
number of electron 560.0000303 magnetization
augmentation part 41.6769899 magnetization
Broyden mixing:
rms(total) = 0.14928E+00 rms(broyden)= 0.14873E+00
rms(prec ) = 0.16568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
2.5022 1.1395 1.1395 0.6283 0.6283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -77989.82063542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12030059
PAW double counting = 83127.75892851 -82731.40749242
entropy T*S EENTRO = 0.12813614
eigenvalues EBANDS = -5290.30156702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54500494 eV
energy without entropy = -846.67314109 energy(sigma->0) = -846.58771699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.1626587E-01 (-0.1027549E-01)
number of electron 560.0000300 magnetization
augmentation part 41.6752676 magnetization
Broyden mixing:
rms(total) = 0.99999E-01 rms(broyden)= 0.99424E-01
rms(prec ) = 0.11342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
2.5505 1.2448 1.0975 0.7906 0.7906 0.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -77997.58590173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27022009
PAW double counting = 83089.85428550 -82693.47431112
entropy T*S EENTRO = 0.13382606
eigenvalues EBANDS = -5282.70418255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52873908 eV
energy without entropy = -846.66256513 energy(sigma->0) = -846.57334776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.1606676E-02 (-0.1343110E-01)
number of electron 560.0000301 magnetization
augmentation part 41.6757742 magnetization
Broyden mixing:
rms(total) = 0.82380E-01 rms(broyden)= 0.81917E-01
rms(prec ) = 0.10228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.5478 1.6793 0.9494 0.9494 0.5919 0.5919 0.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78009.28561087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45112556
PAW double counting = 83020.63751271 -82624.22246093
entropy T*S EENTRO = 0.13549443
eigenvalues EBANDS = -5271.22051797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52713240 eV
energy without entropy = -846.66262683 energy(sigma->0) = -846.57229721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.8282979E-02 (-0.1127112E-01)
number of electron 560.0000300 magnetization
augmentation part 41.6754101 magnetization
Broyden mixing:
rms(total) = 0.74981E-01 rms(broyden)= 0.74277E-01
rms(prec ) = 0.94610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0686
2.5560 1.6491 0.8905 0.8905 1.0148 0.8641 0.4276 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78019.09267595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56809603
PAW double counting = 82753.82362480 -82357.35447171
entropy T*S EENTRO = 0.14233500
eigenvalues EBANDS = -5261.58308227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51884942 eV
energy without entropy = -846.66118442 energy(sigma->0) = -846.56629442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.5846948E-02 (-0.4277852E-02)
number of electron 560.0000301 magnetization
augmentation part 41.6725647 magnetization
Broyden mixing:
rms(total) = 0.41143E-01 rms(broyden)= 0.40769E-01
rms(prec ) = 0.50958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0751
2.5465 2.3183 1.0348 1.0348 0.7619 0.7619 0.4924 0.4532 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78028.47119060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63119794
PAW double counting = 82676.73112504 -82280.24169620
entropy T*S EENTRO = 0.14301038
eigenvalues EBANDS = -5252.28277371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51300247 eV
energy without entropy = -846.65601285 energy(sigma->0) = -846.56067260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.3701426E-02 (-0.1840743E-02)
number of electron 560.0000301 magnetization
augmentation part 41.6734230 magnetization
Broyden mixing:
rms(total) = 0.24891E-01 rms(broyden)= 0.24699E-01
rms(prec ) = 0.35478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
2.5154 2.5154 1.0584 1.0584 0.9050 0.9050 0.5493 0.5493 0.3697 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78041.15401127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72456918
PAW double counting = 82448.66742120 -82052.12271208
entropy T*S EENTRO = 0.14603126
eigenvalues EBANDS = -5239.74792402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50930105 eV
energy without entropy = -846.65533231 energy(sigma->0) = -846.55797813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.6233061E-04 (-0.7711688E-03)
number of electron 560.0000301 magnetization
augmentation part 41.6733026 magnetization
Broyden mixing:
rms(total) = 0.22659E-01 rms(broyden)= 0.22597E-01
rms(prec ) = 0.30226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0623
2.5957 2.5957 1.1261 1.1261 0.9198 0.9198 0.8304 0.4710 0.4710 0.3687
0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78049.78128589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75469272
PAW double counting = 82394.98871117 -81998.42532528
entropy T*S EENTRO = 0.14772459
eigenvalues EBANDS = -5231.17108070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50923872 eV
energy without entropy = -846.65696331 energy(sigma->0) = -846.55848025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) :-0.7671885E-03 (-0.5770900E-03)
number of electron 560.0000301 magnetization
augmentation part 41.6751636 magnetization
Broyden mixing:
rms(total) = 0.16799E-01 rms(broyden)= 0.16698E-01
rms(prec ) = 0.22494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
2.7165 2.5981 1.1674 1.1674 1.1425 1.1425 0.7421 0.7421 0.4920 0.4920
0.3520 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78058.43242646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78877963
PAW double counting = 82381.92579631 -81985.34615717
entropy T*S EENTRO = 0.14765108
eigenvalues EBANDS = -5222.57097396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51000590 eV
energy without entropy = -846.65765699 energy(sigma->0) = -846.55922293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2246095E-02 (-0.3675699E-03)
number of electron 560.0000301 magnetization
augmentation part 41.6741449 magnetization
Broyden mixing:
rms(total) = 0.10222E-01 rms(broyden)= 0.10136E-01
rms(prec ) = 0.14437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
3.1006 2.5910 1.3948 1.2470 1.2470 1.1503 0.7697 0.7697 0.5776 0.5335
0.5335 0.3422 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78067.58385812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82453768
PAW double counting = 82402.39192915 -82005.80871095
entropy T*S EENTRO = 0.14945670
eigenvalues EBANDS = -5213.46293112
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51225200 eV
energy without entropy = -846.66170870 energy(sigma->0) = -846.56207090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3106654E-02 (-0.1422423E-03)
number of electron 560.0000301 magnetization
augmentation part 41.6731934 magnetization
Broyden mixing:
rms(total) = 0.61201E-02 rms(broyden)= 0.60930E-02
rms(prec ) = 0.88938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
3.7862 2.5989 2.2014 1.0348 1.0451 1.0451 0.9657 0.9657 0.6506 0.6506
0.5016 0.5016 0.2606 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78075.26947276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85539557
PAW double counting = 82411.72530663 -82015.13950399
entropy T*S EENTRO = 0.14980349
eigenvalues EBANDS = -5205.81421226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51535865 eV
energy without entropy = -846.66516214 energy(sigma->0) = -846.56529315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3181010E-02 (-0.7329395E-04)
number of electron 560.0000301 magnetization
augmentation part 41.6728770 magnetization
Broyden mixing:
rms(total) = 0.54776E-02 rms(broyden)= 0.54277E-02
rms(prec ) = 0.73675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
4.5042 2.6019 2.3578 1.1944 1.1944 1.0296 1.0296 0.9464 0.7315 0.7315
0.5236 0.5236 0.5000 0.2605 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78081.51678516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87004875
PAW double counting = 82437.79609717 -82041.21206858
entropy T*S EENTRO = 0.15034655
eigenvalues EBANDS = -5199.58350306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51853966 eV
energy without entropy = -846.66888621 energy(sigma->0) = -846.56865518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1882189E-02 (-0.3360547E-04)
number of electron 560.0000301 magnetization
augmentation part 41.6726834 magnetization
Broyden mixing:
rms(total) = 0.42946E-02 rms(broyden)= 0.42903E-02
rms(prec ) = 0.53557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
5.0462 2.6196 2.2001 1.6549 1.1084 1.1084 0.9756 0.9756 0.7763 0.7763
0.5530 0.5530 0.5170 0.5170 0.2606 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78084.71887637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87582404
PAW double counting = 82446.74957441 -82050.16814112
entropy T*S EENTRO = 0.15065142
eigenvalues EBANDS = -5196.38677890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52042185 eV
energy without entropy = -846.67107327 energy(sigma->0) = -846.57063899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.9322232E-03 (-0.1227607E-04)
number of electron 560.0000301 magnetization
augmentation part 41.6724875 magnetization
Broyden mixing:
rms(total) = 0.21931E-02 rms(broyden)= 0.21579E-02
rms(prec ) = 0.27852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
5.6441 2.6530 2.3533 1.6778 1.0848 1.0848 1.1096 1.1096 0.7874 0.7874
0.6682 0.5662 0.5662 0.5400 0.5400 0.2605 0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78085.89871333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87660668
PAW double counting = 82444.88709432 -82048.30696662
entropy T*S EENTRO = 0.15062064
eigenvalues EBANDS = -5195.20732043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52135408 eV
energy without entropy = -846.67197472 energy(sigma->0) = -846.57156096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.6160784E-03 (-0.6182372E-05)
number of electron 560.0000301 magnetization
augmentation part 41.6724793 magnetization
Broyden mixing:
rms(total) = 0.14937E-02 rms(broyden)= 0.14906E-02
rms(prec ) = 0.18406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
6.3905 2.9469 2.5393 1.6568 1.6568 1.0910 1.0910 0.8923 0.8923 0.7727
0.7402 0.7402 0.5503 0.5503 0.5151 0.5151 0.2606 0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78086.47923915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87387720
PAW double counting = 82449.69922470 -82053.12030577
entropy T*S EENTRO = 0.15036097
eigenvalues EBANDS = -5194.62321276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52197015 eV
energy without entropy = -846.67233112 energy(sigma->0) = -846.57209048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.4768588E-03 (-0.4883758E-05)
number of electron 560.0000301 magnetization
augmentation part 41.6727743 magnetization
Broyden mixing:
rms(total) = 0.15263E-02 rms(broyden)= 0.15179E-02
rms(prec ) = 0.17690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3585
6.8477 3.0445 2.5691 2.0875 1.3645 1.0943 1.0943 1.0217 1.0217 0.7686
0.7686 0.7074 0.7074 0.5367 0.5367 0.5189 0.5189 0.2606 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78086.96022237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87088772
PAW double counting = 82453.65206852 -82057.07396825
entropy T*S EENTRO = 0.15029985
eigenvalues EBANDS = -5194.13883716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52244701 eV
energy without entropy = -846.67274686 energy(sigma->0) = -846.57254696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1423851E-03 (-0.1872889E-05)
number of electron 560.0000301 magnetization
augmentation part 41.6726752 magnetization
Broyden mixing:
rms(total) = 0.80665E-03 rms(broyden)= 0.80205E-03
rms(prec ) = 0.97945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
7.0424 3.0526 2.5324 1.9868 1.4075 1.1702 1.1702 1.1460 1.1460 0.8230
0.8230 0.7655 0.7655 0.2606 0.3416 0.5435 0.5435 0.5982 0.5556 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78087.11212077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87201658
PAW double counting = 82451.79638980 -82055.21853663
entropy T*S EENTRO = 0.15028426
eigenvalues EBANDS = -5193.98794731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52258940 eV
energy without entropy = -846.67287366 energy(sigma->0) = -846.57268415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.9197740E-04 (-0.1014911E-05)
number of electron 560.0000301 magnetization
augmentation part 41.6726037 magnetization
Broyden mixing:
rms(total) = 0.50981E-03 rms(broyden)= 0.50823E-03
rms(prec ) = 0.61903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
7.4311 3.3508 2.4210 2.4210 2.2768 1.0246 1.0246 1.1325 1.1325 0.9719
0.8431 0.8431 0.7759 0.7759 0.7000 0.2606 0.3416 0.5428 0.5428 0.5365
0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78087.20158012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87257511
PAW double counting = 82450.65404709 -82054.07608369
entropy T*S EENTRO = 0.15032379
eigenvalues EBANDS = -5193.89928823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52268137 eV
energy without entropy = -846.67300517 energy(sigma->0) = -846.57278931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.9379727E-04 (-0.4824315E-06)
number of electron 560.0000301 magnetization
augmentation part 41.6726059 magnetization
Broyden mixing:
rms(total) = 0.34358E-03 rms(broyden)= 0.34169E-03
rms(prec ) = 0.42329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
7.7402 3.7510 2.5569 2.5569 1.8900 1.2619 1.0505 1.0505 1.0731 1.0731
0.9044 0.9044 0.7912 0.7912 0.7109 0.7109 0.2606 0.3416 0.5423 0.5423
0.5361 0.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78087.23381507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87253426
PAW double counting = 82449.12736291 -82052.54906800
entropy T*S EENTRO = 0.15024692
eigenvalues EBANDS = -5193.86736086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52277517 eV
energy without entropy = -846.67302210 energy(sigma->0) = -846.57285748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1892373E-04 (-0.3103370E-06)
number of electron 560.0000301 magnetization
augmentation part 41.6726096 magnetization
Broyden mixing:
rms(total) = 0.20108E-03 rms(broyden)= 0.20046E-03
rms(prec ) = 0.23506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
7.7624 4.0239 2.5610 2.5610 1.7841 1.4981 1.0944 1.0944 1.0762 1.0762
0.8697 0.8697 0.8939 0.8939 0.7337 0.7337 0.2606 0.3416 0.6535 0.5433
0.5433 0.5400 0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78087.24345839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87246951
PAW double counting = 82448.91192088 -82052.33353669
entropy T*S EENTRO = 0.15020644
eigenvalues EBANDS = -5193.85772052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52279410 eV
energy without entropy = -846.67300054 energy(sigma->0) = -846.57286291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9439820E-05 (-0.1374287E-06)
number of electron 560.0000301 magnetization
augmentation part 41.6726096 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.26015368
-Hartree energ DENC = -78087.23397441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87237844
PAW double counting = 82448.93605594 -82052.35756059
entropy T*S EENTRO = 0.15017148
eigenvalues EBANDS = -5193.86719907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52280354 eV
energy without entropy = -846.67297502 energy(sigma->0) = -846.57286070
--------------------------------------------------------------------------------------------------------
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 -90.0951 2 -90.1163 3 -90.1502 4 -89.9213 5 -89.9604
6 -90.1089 7 -90.2647 8 -90.0542 9 -90.0688 10 -89.6285
11 -89.9211 12 -90.2155 13 -90.1066 14 -90.0392 15 -90.2271
16 -90.0780 17 -90.9898 18 -89.9248 19 -90.1913 20 -90.0767
21 -90.2615 22 -90.0159 23 -90.0009 24 -90.5160 25 -89.9262
26 -90.3479 27 -90.0890 28 -91.1098 29 -90.6369 30 -90.4532
31 -90.1988 32 -75.4752 33 -76.0712 34 -75.9907 35 -76.0213
36 -76.4679 37 -75.9564 38 -75.9837 39 -75.6563 40 -75.9896
41 -76.1258 42 -76.0101 43 -75.7209 44 -75.9785 45 -76.2108
46 -75.9561 47 -76.4983 48 -75.4578 49 -75.9424 50 -75.9444
51 -75.8276 52 -76.4550 53 -76.0822 54 -76.0020 55 -76.1281
56 -75.9966 57 -76.1128 58 -76.0063 59 -76.1728 60 -75.9435
61 -75.9138 62 -76.3394 63 -75.4638 64 -76.2708 65 -75.9521
66 -76.7193 67 -76.5000 68 -76.2094 69 -75.9497 70 -76.3821
71 -76.0087 72 -76.2125 73 -76.0022 74 -76.3463 75 -76.0213
76 -76.5369 77 -76.0701 78 -76.2071 79 -75.4614 80 -75.8779
81 -75.9326 82 -76.3974 83 -76.5056 84 -75.9974 85 -75.9840
86 -76.7055 87 -76.0192 88 -76.3272 89 -76.0152 90 -76.2596
91 -75.9509 92 -75.9691 93 -75.9646 94 -75.7615 95 -76.2751
96 -76.3007 97 -76.1547 98 -76.1689 99 -75.7303 100 -75.7138
101 -76.0026 102 -38.9543 103 -40.6975 104 -38.9677 105 -40.6774
106 -38.9363 107 -40.7233 108 -38.9544 109 -40.7309 110 -40.2603
111 -40.1842 112 -40.4443 113 -40.0437 114 -39.8409 115 -40.0289
116 -40.2880 117 -40.0829
E-fermi : -2.3066 XC(G=0): -6.1314 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2077 2.00000
2 -21.6873 2.00000
3 -21.6402 2.00000
4 -21.5314 2.00000
5 -21.4962 2.00000
6 -21.3828 2.00000
7 -21.3728 2.00000
8 -21.3471 2.00000
9 -21.3147 2.00000
10 -21.2797 2.00000
11 -21.2716 2.00000
12 -21.2547 2.00000
13 -21.1786 2.00000
14 -21.1080 2.00000
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27 -20.4492 2.00000
28 -20.4087 2.00000
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56 -19.6698 2.00000
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60 -19.6381 2.00000
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67 -19.5576 2.00000
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79 -10.6263 2.00000
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93 -9.0139 2.00000
94 -8.9001 2.00000
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99 -8.6374 2.00000
100 -8.6077 2.00000
101 -8.5622 2.00000
102 -8.5095 2.00000
103 -8.4273 2.00000
104 -8.3264 2.00000
105 -8.2957 2.00000
106 -8.2403 2.00000
107 -8.1571 2.00000
108 -8.1095 2.00000
109 -8.0235 2.00000
110 -8.0160 2.00000
111 -8.0058 2.00000
112 -7.9870 2.00000
113 -7.9057 2.00000
114 -7.8831 2.00000
115 -7.8776 2.00000
116 -7.8370 2.00000
117 -7.8193 2.00000
118 -7.8023 2.00000
119 -7.7537 2.00000
120 -7.7230 2.00000
121 -7.6952 2.00000
122 -7.6562 2.00000
123 -7.6527 2.00000
124 -7.6096 2.00000
125 -7.5642 2.00000
126 -7.5388 2.00000
127 -7.5142 2.00000
128 -7.4793 2.00000
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130 -7.4395 2.00000
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132 -7.3889 2.00000
133 -7.3485 2.00000
134 -7.3375 2.00000
135 -7.3315 2.00000
136 -7.2398 2.00000
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138 -7.1821 2.00000
139 -6.9858 2.00000
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145 -5.7382 2.00000
146 -5.6673 2.00000
147 -5.6604 2.00000
148 -5.5795 2.00000
149 -5.5033 2.00000
150 -5.4788 2.00000
151 -5.4303 2.00000
152 -5.4116 2.00000
153 -5.3833 2.00000
154 -5.3483 2.00000
155 -5.3325 2.00000
156 -5.2841 2.00000
157 -5.2779 2.00000
158 -5.2719 2.00000
159 -5.2436 2.00000
160 -5.2143 2.00000
161 -5.2073 2.00000
162 -5.1589 2.00000
163 -5.1375 2.00000
164 -5.1272 2.00000
165 -5.1067 2.00000
166 -5.0951 2.00000
167 -5.0426 2.00000
168 -4.9962 2.00000
169 -4.9605 2.00000
170 -4.9296 2.00000
171 -4.9186 2.00000
172 -4.9044 2.00000
173 -4.8843 2.00000
174 -4.8356 2.00000
175 -4.8256 2.00000
176 -4.8165 2.00000
177 -4.7861 2.00000
178 -4.7611 2.00000
179 -4.7115 2.00000
180 -4.6977 2.00000
181 -4.6728 2.00000
182 -4.6480 2.00000
183 -4.6405 2.00000
184 -4.6201 2.00000
185 -4.5848 2.00000
186 -4.5632 2.00000
187 -4.5498 2.00000
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190 -4.5160 2.00000
191 -4.4978 2.00000
192 -4.4451 2.00000
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194 -4.4180 2.00000
195 -4.4006 2.00000
196 -4.3901 2.00000
197 -4.3444 2.00000
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199 -4.3256 2.00000
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202 -4.2139 2.00000
203 -4.1874 2.00000
204 -4.1625 2.00000
205 -4.1440 2.00000
206 -4.1313 2.00000
207 -4.1134 2.00000
208 -4.0790 2.00000
209 -4.0709 2.00000
210 -4.0549 2.00000
211 -4.0470 2.00000
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213 -3.9807 2.00000
214 -3.9143 2.00000
215 -3.8864 2.00000
216 -3.8701 2.00000
217 -3.8503 2.00000
218 -3.8071 2.00000
219 -3.7904 2.00000
220 -3.7720 2.00000
221 -3.7598 2.00000
222 -3.7395 2.00000
223 -3.7187 2.00000
224 -3.6801 2.00000
225 -3.6613 2.00000
226 -3.6301 2.00000
227 -3.6205 2.00000
228 -3.6010 2.00000
229 -3.5807 2.00000
230 -3.5727 2.00000
231 -3.5592 2.00000
232 -3.5508 2.00000
233 -3.5407 2.00000
234 -3.4929 2.00000
235 -3.4835 2.00000
236 -3.4263 2.00000
237 -3.4185 2.00000
238 -3.4057 2.00000
239 -3.3897 2.00000
240 -3.3675 2.00000
241 -3.3626 2.00000
242 -3.3225 2.00000
243 -3.2972 2.00000
244 -3.2810 2.00000
245 -3.2575 2.00000
246 -3.2152 2.00000
247 -3.1909 2.00000
248 -3.1689 2.00000
249 -3.1595 2.00000
250 -3.1512 2.00000
251 -3.1253 2.00000
252 -3.1083 2.00000
253 -3.0816 2.00000
254 -3.0548 2.00000
255 -3.0324 2.00000
256 -3.0068 2.00001
257 -2.9957 2.00001
258 -2.9633 2.00004
259 -2.9610 2.00004
260 -2.9434 2.00006
261 -2.9398 2.00007
262 -2.9028 2.00021
263 -2.8826 2.00036
264 -2.8580 2.00068
265 -2.8523 2.00079
266 -2.7993 2.00272
267 -2.7517 2.00723
268 -2.7193 2.01297
269 -2.7006 2.01761
270 -2.6617 2.03080
271 -2.6527 2.03447
272 -2.5885 2.06284
273 -2.5495 2.07088
274 -2.5377 2.06928
275 -2.5026 2.04584
276 -2.4951 2.03614
277 -2.4593 1.96013
278 -2.4351 1.87610
279 -2.4091 1.75340
280 -2.3969 1.68409
281 2.6735 -0.00000
282 3.1130 0.00000
283 3.6585 0.00000
284 4.0444 0.00000
285 4.3713 0.00000
286 4.3937 0.00000
287 4.4849 0.00000
288 4.5774 0.00000
289 4.6545 0.00000
290 4.8547 0.00000
291 4.9661 0.00000
292 5.0690 0.00000
293 5.1073 0.00000
294 5.2878 0.00000
295 5.2976 0.00000
296 5.3745 0.00000
297 5.3972 0.00000
298 5.4483 0.00000
299 5.5236 0.00000
300 5.5456 0.00000
301 5.5862 0.00000
302 5.7226 0.00000
303 5.7788 0.00000
304 5.8328 0.00000
305 5.8646 0.00000
306 5.9472 0.00000
307 6.0269 0.00000
308 6.1124 0.00000
309 6.1464 0.00000
310 6.2283 0.00000
311 6.2539 0.00000
312 6.2789 0.00000
313 6.3386 0.00000
314 6.3782 0.00000
315 6.4215 0.00000
316 6.4444 0.00000
317 6.4733 0.00000
318 6.4995 0.00000
319 6.5601 0.00000
320 6.5616 0.00000
321 6.6129 0.00000
322 6.6270 0.00000
323 6.6475 0.00000
324 6.7015 0.00000
325 6.7033 0.00000
326 6.7708 0.00000
327 6.7933 0.00000
328 6.8063 0.00000
329 6.8593 0.00000
330 6.8881 0.00000
331 6.9235 0.00000
332 6.9353 0.00000
333 6.9478 0.00000
334 7.0022 0.00000
335 7.0283 0.00000
336 7.0550 0.00000
337 7.0935 0.00000
338 7.1107 0.00000
339 7.1329 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1882 2.00000
2 -21.7359 2.00000
3 -21.5955 2.00000
4 -21.5321 2.00000
5 -21.4614 2.00000
6 -21.4445 2.00000
7 -21.4075 2.00000
8 -21.3354 2.00000
9 -21.2797 2.00000
10 -21.2576 2.00000
11 -21.2326 2.00000
12 -21.1949 2.00000
13 -21.1582 2.00000
14 -21.1393 2.00000
15 -21.1265 2.00000
16 -21.0958 2.00000
17 -21.0350 2.00000
18 -20.9877 2.00000
19 -20.8056 2.00000
20 -20.7720 2.00000
21 -20.7389 2.00000
22 -20.7351 2.00000
23 -20.6650 2.00000
24 -20.6246 2.00000
25 -20.5057 2.00000
26 -20.4850 2.00000
27 -20.4593 2.00000
28 -20.4315 2.00000
29 -20.4160 2.00000
30 -20.3764 2.00000
31 -20.2760 2.00000
32 -20.2397 2.00000
33 -20.1958 2.00000
34 -20.1761 2.00000
35 -20.1535 2.00000
36 -20.1517 2.00000
37 -20.1308 2.00000
38 -20.0688 2.00000
39 -20.0357 2.00000
40 -20.0159 2.00000
41 -19.9750 2.00000
42 -19.9490 2.00000
43 -19.9173 2.00000
44 -19.8975 2.00000
45 -19.8762 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 57519.93312 57527.37123-68968.23291 29.63433 292.14194 -187.92434
Hartree 67628.58454 67290.44903-56831.83017 38.31510 284.22145 -72.28085
E(xc) -2611.17764 -2609.33418 -2610.86827 0.86623 -0.11562 -0.45703
Local ************************117911.44324 -42.91267 -578.44685 217.31097
n-local -802.68465 -795.15249 -778.88393 -8.67032 -0.90033 -3.03468
augment 337.06045 331.19547 328.69555 -0.49257 0.28315 2.98569
Kinetic 10560.03439 10465.99864 10424.85695 -10.17563 2.97344 45.20129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6701617 -25.6482587 -41.2223409 6.5644705 0.1571763 1.8010371
in kB -11.2863029 -18.4729438 -29.6900463 4.7280049 0.1132049 1.2971819
external PRESSURE = -19.8164310 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
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length of vectors
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-.126E+02 0.113E+03 -.344E+03 0.213E+01 -.128E+03 0.326E+03 0.105E+02 0.149E+02 0.187E+02 -.365E-03 0.112E-03 -.236E-03
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.414E-03 -.373E-03 0.631E-03
-.782E+02 -.452E+02 0.115E+03 0.963E+02 0.566E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.676E-03 -.229E-03 0.206E-03
-.326E+02 0.437E+02 0.344E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.592E-03 -.349E-03 0.811E-03
-.618E+02 -.105E+03 -.485E+03 0.705E+02 0.129E+03 0.479E+03 -.863E+01 -.242E+02 0.556E+01 -.830E-05 -.146E-03 -.613E-04
-.398E-01 0.700E+02 0.696E+03 0.458E+00 -.869E+02 -.700E+03 -.324E+00 0.168E+02 0.342E+01 0.374E-03 -.459E-03 0.738E-03
0.104E+02 0.632E+02 -.127E+03 -.146E+02 -.790E+02 0.112E+03 0.530E+01 0.155E+02 0.123E+02 -.527E-03 -.852E-04 0.391E-03
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.888E-03 -.251E-03 0.103E-02
-.442E+01 -.147E+03 -.323E+03 -.269E+01 0.168E+03 0.337E+03 0.710E+01 -.212E+02 -.138E+02 -.434E-03 -.145E-03 -.160E-03
-.309E+02 0.589E+02 0.146E+03 0.360E+02 -.741E+02 -.134E+03 -.528E+01 0.152E+02 -.119E+02 -.108E-02 0.141E-03 0.606E-03
0.182E+02 0.218E+03 -.898E+03 -.243E+02 -.241E+03 0.913E+03 0.616E+01 0.231E+02 -.153E+02 -.133E-03 0.253E-03 -.561E-03
-.149E+02 -.617E+02 0.290E+03 0.183E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 -.285E-04 -.311E-04 0.357E-03
0.792E+02 0.121E+03 -.991E+03 -.922E+02 -.124E+03 0.102E+04 0.130E+02 0.228E+01 -.286E+02 -.187E-04 0.501E-03 -.290E-03
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.496E-03 -.218E-03 0.128E-02
0.441E+02 -.578E+02 -.112E+03 -.552E+02 0.701E+02 0.128E+03 0.110E+02 -.122E+02 -.154E+02 -.156E-03 -.874E-04 0.835E-04
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.656E-03 0.102E-03 0.921E-03
0.704E+01 0.472E+01 -.491E+03 -.767E+01 -.197E+02 0.480E+03 0.632E+00 0.150E+02 0.106E+02 -.225E-03 -.131E-03 -.311E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.431E-03 0.308E-03 0.695E-03
-.610E+02 -.364E+02 0.802E+02 0.761E+02 0.485E+02 -.932E+02 -.151E+02 -.119E+02 0.129E+02 -.739E-03 0.259E-03 0.143E-03
-.507E+02 0.348E+02 0.359E+03 0.612E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.499E-03 0.452E-03 0.852E-03
-.103E+03 0.590E+02 -.646E+03 0.120E+03 -.670E+02 0.653E+03 -.179E+02 0.795E+01 -.771E+01 -.256E-03 0.249E-03 -.331E-03
0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.477E-03 0.283E-03 0.518E-03
0.494E+02 0.633E+02 -.182E+03 -.636E+02 -.766E+02 0.167E+03 0.132E+02 0.135E+02 0.174E+02 -.497E-03 0.213E-03 0.288E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.714E-03 0.388E-03 0.955E-03
0.265E+02 0.160E+02 -.390E+03 -.367E+02 -.939E+01 0.402E+03 0.102E+02 -.657E+01 -.121E+02 -.397E-03 0.173E-03 -.329E-03
-.359E+02 0.229E+02 0.127E+03 0.456E+02 -.303E+02 -.112E+03 -.970E+01 0.739E+01 -.145E+02 -.128E-02 -.351E-04 0.729E-03
0.757E+02 -.116E+03 -.651E+03 -.948E+02 0.118E+03 0.633E+03 0.191E+02 -.184E+01 0.190E+02 -.587E-03 -.130E-04 -.101E-02
-.236E+02 -.526E+02 0.302E+03 0.293E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.220E-03 0.197E-03 0.456E-03
0.253E+02 -.137E+03 -.836E+03 0.538E+01 0.123E+03 0.832E+03 -.306E+02 0.141E+02 0.425E+01 -.144E-03 -.565E-03 -.680E-03
0.692E+02 0.941E+02 -.913E+03 -.773E+02 -.975E+02 0.926E+03 0.816E+01 0.340E+01 -.132E+02 -.744E-03 -.337E-03 -.590E-03
0.482E+01 -.175E+02 -.504E+03 -.255E+02 0.427E+02 0.496E+03 0.207E+02 -.252E+02 0.720E+01 -.730E-04 0.327E-03 -.360E-03
-.852E+02 -.170E+03 -.943E+03 0.115E+03 0.164E+03 0.967E+03 -.297E+02 0.604E+01 -.243E+02 0.792E-04 -.891E-04 -.576E-03
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0.755E+02 -.149E+03 -.682E+03 -.884E+02 0.171E+03 0.654E+03 0.129E+02 -.219E+02 0.273E+02 0.431E-03 -.499E-03 -.820E-04
-.108E+03 0.988E+02 -.915E+03 0.103E+03 -.133E+03 0.931E+03 0.467E+01 0.345E+02 -.163E+02 0.359E-03 -.641E-03 0.169E-03
0.159E+03 -.126E+03 -.852E+03 -.192E+03 0.141E+03 0.836E+03 0.329E+02 -.154E+02 0.162E+02 -.894E-03 -.337E-03 -.538E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.671E-04 -.426E-04 -.106E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.205E-04 -.132E-03 0.193E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.113E-03 0.102E-03 0.836E-04
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.484E-05 0.106E-03 -.446E-05
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.104E-03 -.877E-04 0.807E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.305E-04 -.896E-04 0.331E-04
-.169E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.161E-03 -.192E-03 0.172E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.198E-04 0.978E-04 0.371E-04
-.299E+02 0.403E+02 -.293E+02 0.354E+02 -.436E+02 0.248E+02 -.542E+01 0.336E+01 0.452E+01 -.199E-04 0.262E-04 -.563E-04
0.457E+02 0.540E+02 -.951E+02 -.515E+02 -.586E+02 0.917E+02 0.579E+01 0.462E+01 0.333E+01 0.156E-04 0.490E-04 -.259E-04
0.499E+02 -.751E+02 -.149E+03 -.551E+02 0.816E+02 0.148E+03 0.517E+01 -.649E+01 0.226E+00 0.333E-04 -.220E-04 -.751E-04
-.261E+02 0.752E+02 -.160E+03 0.285E+02 -.829E+02 0.161E+03 -.240E+01 0.777E+01 -.373E+00 0.239E-04 0.116E-03 0.159E-04
0.232E+02 -.683E+01 -.197E+03 -.274E+02 0.449E+01 0.204E+03 0.412E+01 0.236E+01 -.662E+01 0.237E-03 0.206E-04 -.311E-03
-.767E+02 -.536E+02 -.156E+03 0.830E+02 0.589E+02 0.156E+03 -.624E+01 -.538E+01 -.603E+00 0.410E-03 0.210E-03 0.852E-05
-.111E+02 -.122E+02 -.196E+03 0.138E+02 0.120E+02 0.204E+03 -.272E+01 0.160E+00 -.790E+01 -.142E-03 -.521E-04 -.113E-05
0.448E+02 -.659E+02 -.208E+03 -.477E+02 0.701E+02 0.215E+03 0.267E+01 -.394E+01 -.727E+01 -.198E-04 -.159E-03 -.259E-03
-----------------------------------------------------------------------------------------------
-.955E+02 -.793E+02 0.482E+02 -.412E-12 0.284E-13 -.202E-11 0.955E+02 0.793E+02 -.481E+02 -.632E-03 0.402E-03 0.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.051443 0.003842 0.049094
3.58959 1.21708 7.20073 -0.061870 -0.049708 0.027253
2.94708 0.86955 14.27086 -0.073405 0.030655 0.046394
0.92656 3.88259 3.51145 -0.025180 -0.003304 0.085362
0.85831 3.73111 10.84176 -0.196947 0.293322 -0.671282
3.37277 3.62283 5.36114 0.018112 0.009629 0.075735
3.32816 3.40002 12.58082 -0.011174 0.013973 -0.059540
1.20356 6.15965 8.95365 -0.039877 -0.160178 0.093882
3.64701 6.09212 7.18926 0.035859 0.017405 0.112935
3.05849 5.81492 14.36804 0.096963 0.124940 -0.039672
1.05408 8.74028 3.43899 0.016494 0.001213 0.093927
0.80825 8.54511 10.86511 0.148236 0.047821 -0.109939
3.45220 8.50379 5.35799 -0.001802 -0.043122 0.096071
3.30636 8.20944 12.61550 -0.015065 -0.121889 0.070057
6.03615 1.69686 9.06506 0.064842 -0.089895 -0.221450
8.42030 0.97298 7.22532 0.069252 0.003937 0.001644
7.88910 1.21617 14.47546 0.063490 0.009991 -0.029240
5.76205 3.60490 3.48479 0.011984 0.020119 0.081780
5.79472 4.14746 10.80471 -0.203427 0.896712 -0.315346
8.20043 3.39586 5.38124 0.033767 -0.002064 0.100243
8.11409 3.45280 12.56157 -0.005416 0.013116 0.026720
6.10805 6.62384 9.02796 -0.057096 -0.077740 0.117744
8.48264 5.90085 7.15209 -0.013035 0.030716 0.091625
7.92986 6.43973 15.32277 0.001182 -0.035698 0.056004
5.83325 8.48218 3.46283 -0.001075 0.013806 0.088337
5.69748 9.02149 10.85720 0.359322 -0.651561 0.517733
8.29882 8.29484 5.30974 0.010663 -0.017097 0.127065
8.13374 8.34842 12.78141 0.051327 0.080227 -0.011473
9.38913 3.80466 15.24657 0.028050 -0.010526 -0.013562
5.25816 2.17749 15.30149 -0.015561 0.049757 0.052355
5.96092 4.81889 16.89760 0.128102 -0.013137 0.101324
0.64439 0.17696 2.42622 -0.011048 -0.009266 -0.032876
0.74100 0.30869 10.27768 -0.138259 0.050968 -0.161970
2.88448 2.37469 6.29324 -0.005215 0.041938 -0.022354
2.96506 1.82545 12.93544 0.021039 -0.026520 0.015672
1.45151 2.64674 2.52576 0.005990 0.007740 -0.041913
1.46876 2.72366 9.72716 -0.032917 -0.083151 -0.059303
4.02164 4.79926 6.28100 0.008796 -0.110945 -0.061007
3.41934 4.29609 13.93959 0.002838 0.003318 0.038684
4.47974 3.03892 4.31776 0.056588 -0.021567 -0.052147
4.31661 3.68215 11.26569 -0.477781 -0.690382 1.303143
2.11706 4.27240 4.55941 -0.072179 0.018689 -0.055727
1.87801 3.95271 12.04698 -0.007332 -0.014880 -0.006072
2.55190 0.71329 8.35220 0.042232 0.001874 -0.030811
1.45619 0.71632 14.91850 0.004266 -0.003379 -0.044134
0.08341 1.43866 7.87971 -0.020726 0.031088 -0.047316
8.72907 2.27389 15.42667 -0.045090 -0.000701 -0.005884
0.44175 5.09899 2.57529 0.004502 -0.002264 -0.019317
0.63773 5.16482 10.10864 -0.232512 0.110992 -0.323422
2.95125 7.26048 6.28911 -0.024783 0.084282 -0.069701
3.59220 6.69692 13.09317 -0.040340 -0.000591 0.074035
1.56248 7.45987 2.50371 0.001910 -0.012696 -0.034094
1.35048 7.61258 9.66019 -0.017886 0.092702 0.103499
4.05657 9.69745 6.29069 0.017232 -0.063100 -0.044553
3.63524 9.19900 13.86969 0.007268 -0.058146 -0.041172
4.59099 7.91576 4.35308 0.062767 0.008214 -0.045391
4.23281 8.50859 11.33557 0.398835 0.282766 -0.480514
2.22236 9.13945 4.50719 -0.069760 0.020732 -0.057574
1.76027 8.48644 12.18109 0.067240 -0.013470 0.049818
2.64685 5.65476 8.40204 0.017640 0.022833 -0.052698
0.22681 6.28753 7.66557 0.011379 0.047621 -0.047650
9.03749 5.30671 15.88810 0.035781 -0.036817 -0.007075
5.38392 9.65427 2.45359 0.028571 -0.019164 -0.029099
5.55520 0.81078 10.34841 0.081755 -0.042643 0.242699
7.91224 1.92803 6.01403 -0.024022 0.063941 -0.029412
7.59772 1.97181 13.04409 -0.011716 0.007256 -0.010044
6.28554 2.33641 2.54176 -0.007010 -0.005748 -0.033809
6.36658 3.19261 9.61539 0.064146 -0.050010 0.200107
8.51294 4.36385 6.64820 -0.006060 -0.107755 -0.089655
8.92385 4.19917 13.73285 0.018258 0.003761 0.022681
9.44878 3.23774 4.36018 0.093967 -0.016578 -0.078694
9.16950 3.21020 11.41731 1.073677 -0.323164 -1.708256
6.92645 3.97821 4.56292 -0.072132 0.021718 -0.052426
6.82873 4.26508 12.05590 -0.010563 0.005569 0.006009
7.34095 0.97883 8.43504 -0.100357 0.032146 0.066094
6.47456 1.02843 15.30111 0.055712 -0.067447 -0.010253
4.89956 1.84076 7.92183 0.038889 0.016112 0.053207
3.80641 1.48273 15.52936 -0.010797 -0.038145 0.018376
5.34721 4.79373 2.48188 0.013662 0.008979 -0.047769
5.67529 5.67096 10.26805 -0.191687 0.029109 -0.327266
7.99725 6.80777 5.89551 -0.018707 0.076234 -0.069903
8.02667 7.01599 13.76387 0.003698 0.019952 -0.037297
6.32564 7.19929 2.52386 0.009419 0.001819 -0.030897
6.26555 8.12359 9.63228 -0.018240 0.120406 -0.049054
8.61515 9.23336 6.60173 0.006363 -0.074286 -0.060996
8.58113 9.54917 13.93314 -0.003251 -0.002525 -0.024320
9.54610 8.16156 4.28925 0.094243 -0.005268 -0.074011
9.07397 8.10290 11.39116 -1.004217 0.237386 2.087616
7.02883 8.89158 4.49465 -0.085636 0.052782 -0.077240
6.70239 8.85239 12.16933 -0.037770 0.011279 -0.018480
7.51065 6.08997 8.43386 0.001640 -0.015130 -0.030611
6.50456 5.68907 15.59755 -0.023192 -0.074486 0.045865
5.01577 6.66898 7.83504 -0.034397 0.015950 -0.083737
3.91443 6.00522 15.73613 0.061591 -0.081937 -0.351268
5.41722 3.36235 16.38096 0.063056 -0.007698 -0.004159
5.26273 2.71127 13.73880 -0.018065 0.046972 -0.067937
8.15873 7.65874 16.39925 0.043992 0.016072 0.021209
1.17495 3.59660 15.75252 -0.048019 0.000981 -0.011780
1.51962 6.32325 14.57856 -0.033825 -0.001268 -0.030375
7.22548 4.41378 17.90090 0.017818 0.040363 -0.072248
4.91109 5.59562 17.92774 0.065573 -0.050903 -0.145049
0.95210 1.12076 2.52247 -0.001061 -0.003567 0.005040
1.89314 2.93082 1.70904 0.006691 -0.012110 0.018263
0.88183 5.99330 2.57623 -0.000601 -0.007504 0.010403
1.99364 7.70856 1.66965 0.000932 -0.009805 0.033819
5.71907 0.84666 2.54068 0.000958 -0.012897 -0.012656
6.66177 2.60193 1.68657 0.001517 -0.006244 0.023178
5.72170 5.71592 2.54705 0.005367 -0.006218 0.007813
6.71525 7.45201 1.67072 0.007556 -0.012723 0.030172
5.95632 2.27566 13.19462 0.050487 0.014835 -0.027280
0.77335 0.15918 14.49373 0.023700 0.024272 -0.000252
7.54118 8.40689 16.34621 0.011054 0.030326 0.013759
1.44200 2.65441 15.78358 0.003793 0.018373 -0.000859
1.04798 6.02532 15.37982 -0.047087 0.017826 -0.005331
7.94326 5.06756 17.95717 0.038393 -0.086813 -0.017623
5.24898 5.56379 18.83633 0.050958 -0.047325 0.122027
3.58901 6.45187 16.52175 -0.164772 0.191796 0.309753
-----------------------------------------------------------------------------------
total drift: 0.032435 -0.032653 0.069525
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5228035356 eV
energy without entropy= -846.6729750195 energy(sigma->0) = -846.57286070
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.983 0.500 2.112
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.507 2.130
11 0.627 0.983 0.505 2.115
12 0.621 0.986 0.519 2.126
13 0.619 0.974 0.508 2.102
14 0.628 0.999 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.461 2.015
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.951 0.469 2.042
30 0.624 0.971 0.493 2.088
31 0.617 0.937 0.460 2.014
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.999 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.989 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.983 0.007 4.231
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.237
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.953 0.006 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.954 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.242 2.973 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.952 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.989 0.010 4.239
95 1.228 3.000 0.004 4.232
96 1.246 2.979 0.011 4.236
97 1.244 2.954 0.011 4.209
98 1.246 2.956 0.011 4.213
99 1.245 2.961 0.010 4.216
100 1.245 2.950 0.011 4.205
101 1.248 2.946 0.011 4.205
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.155 0.006 0.000 0.161
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.14 239.29 16.10 363.53
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1098.501
User time (sec): 888.119
System time (sec): 210.383
Elapsed time (sec): 1099.527
Maximum memory used (kb): 945380.
Average memory used (kb): N/A
Minor page faults: 330270
Major page faults: 0
Voluntary context switches: 25532