iterations/neb0_image08_iter16_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 00:39:17
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 0.304 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 1.60 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 0.341 0.350 0.538- 43 1.64 39 1.65 35 1.66 41 1.68
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 0.320 0.599 0.616- 94 1.60 39 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 0.341 0.840 0.539- 57 1.61 51 1.61 55 1.63 59 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 0.813 0.122 0.617- 66 1.64 47 1.65 76 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 1.57 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 0.815 0.656 0.653- 97 1.65 92 1.66 82 1.67 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 0.836 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.544 0.218 0.653- 95 1.63 78 1.63 96 1.65 76 1.69
31 0.602 0.500 0.721- 101 1.63 95 1.68 100 1.68 92 1.70
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 0.306 0.188 0.553- 3 1.64 7 1.66
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 0.355 0.443 0.596- 10 1.62 7 1.65
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.68
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 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 0.231 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 0.375 0.687 0.562- 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 0.943 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 0.182 0.867 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 0.931 0.544 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 0.782 0.200 0.556- 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 0.430 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 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.69
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 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 0.827 0.719 0.586- 28 1.65 24 1.67
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 0.886 0.979 0.593- 17 1.66 28 1.71
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
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 0.574 0.661- 24 1.66 31 1.70
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.399 0.618 0.676- 117 1.05 10 1.60
95 0.562 0.341 0.699- 30 1.63 31 1.68
96 0.544 0.275 0.586- 110 0.98 30 1.65
97 0.831 0.782 0.699- 112 0.97 24 1.65
98 0.121 0.365 0.672- 113 0.98 29 1.63
99 0.161 0.649 0.623- 114 0.98 10 1.63
100 0.734 0.449 0.761- 115 0.98 31 1.68
101 0.508 0.584 0.766- 116 1.03 31 1.63
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 0.614 0.231 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.860 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.111 0.616 0.656- 99 0.98
115 0.813 0.510 0.768- 100 0.98
116 0.536 0.572 0.808- 101 1.03
117 0.369 0.682 0.710- 94 1.05
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
0.303780800 0.089122680 0.609189090
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341393490 0.350482920 0.537605720
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.320131980 0.598748920 0.616251040
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340733260 0.840117310 0.538978590
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.813055040 0.122084640 0.616695840
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832778740 0.353548830 0.536190290
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.815039530 0.656195920 0.652562600
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.836025220 0.856396820 0.545116520
0.964332250 0.388358710 0.650652140
0.544351840 0.217513990 0.652644570
0.601625890 0.499616890 0.720918810
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305819750 0.188154240 0.552711240
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355238040 0.443058720 0.596352520
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193142860 0.406324790 0.514253640
0.261885800 0.073200270 0.356510000
0.151034120 0.074190170 0.637045460
0.008559350 0.147641230 0.336342060
0.896094420 0.231227980 0.657795730
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375375310 0.687480210 0.561614060
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372891590 0.943430650 0.591952150
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181944160 0.866977140 0.519674470
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.931495650 0.543651470 0.677684560
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782083220 0.200078970 0.555837150
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916387390 0.429705330 0.586119740
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700943120 0.436852980 0.514520340
0.753356380 0.100451130 0.360046030
0.667889870 0.096294050 0.651351140
0.502812360 0.188906410 0.338139770
0.394155360 0.147738410 0.663017430
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.827175940 0.718784700 0.586292070
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885660940 0.978574430 0.593426650
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688439590 0.908233930 0.519268850
0.770772090 0.624976230 0.359995680
0.667533610 0.573576590 0.661013430
0.514737690 0.684396840 0.334435130
0.399012800 0.617774020 0.675700440
0.562310870 0.340734350 0.698945800
0.543687350 0.274778820 0.586151110
0.831074570 0.781599020 0.699246490
0.121135310 0.365278320 0.672322010
0.161474200 0.648932000 0.623057300
0.734096670 0.448664030 0.761412710
0.508012260 0.584054730 0.766360540
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
0.614262590 0.231301030 0.562154270
0.081486940 0.017184950 0.618615950
0.769301280 0.859522530 0.695267020
0.146732910 0.267886830 0.673327910
0.110529160 0.616163660 0.656233280
0.812641140 0.509997750 0.767628030
0.536218450 0.571679430 0.808396390
0.368532400 0.681518810 0.709682480
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
0.30378080 0.08912268 0.60918909
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34139349 0.35048292 0.53760572
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.32013198 0.59874892 0.61625104
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34073326 0.84011731 0.53897859
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81305504 0.12208464 0.61669584
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83277874 0.35354883 0.53619029
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81503953 0.65619592 0.65256260
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83602522 0.85639682 0.54511652
0.96433225 0.38835871 0.65065214
0.54435184 0.21751399 0.65264457
0.60162589 0.49961689 0.72091881
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30581975 0.18815424 0.55271124
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35523804 0.44305872 0.59635252
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19314286 0.40632479 0.51425364
0.26188580 0.07320027 0.35651000
0.15103412 0.07419017 0.63704546
0.00855935 0.14764123 0.33634206
0.89609442 0.23122798 0.65779573
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37537531 0.68748021 0.56161406
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37289159 0.94343065 0.59195215
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18194416 0.86697714 0.51967447
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93149565 0.54365147 0.67768456
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78208322 0.20007897 0.55583715
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91638739 0.42970533 0.58611974
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70094312 0.43685298 0.51452034
0.75335638 0.10045113 0.36004603
0.66788987 0.09629405 0.65135114
0.50281236 0.18890641 0.33813977
0.39415536 0.14773841 0.66301743
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82717594 0.71878470 0.58629207
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88566094 0.97857443 0.59342665
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68843959 0.90823393 0.51926885
0.77077209 0.62497623 0.35999568
0.66753361 0.57357659 0.66101343
0.51473769 0.68439684 0.33443513
0.39901280 0.61777402 0.67570044
0.56231087 0.34073435 0.69894580
0.54368735 0.27477882 0.58615111
0.83107457 0.78159902 0.69924649
0.12113531 0.36527832 0.67232201
0.16147420 0.64893200 0.62305730
0.73409667 0.44866403 0.76141271
0.50801226 0.58405473 0.76636054
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
0.61426259 0.23130103 0.56215427
0.08148694 0.01718495 0.61861595
0.76930128 0.85952253 0.69526702
0.14673291 0.26788683 0.67332791
0.11052916 0.61616366 0.65623328
0.81264114 0.50999775 0.76762803
0.53621845 0.57167943 0.80839639
0.36853240 0.68151881 0.70968248
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96013733 0.86843991 14.27188706
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32664741 3.41521773 12.59485477
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.11946846 5.83440108 14.43733216
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.32021392 8.18637191 12.62701793
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92266849 1.18963180 14.44775280
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11486253 3.44509294 12.56169453
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.94200599 6.39418303 15.28802777
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14649727 8.34500466 12.77081539
9.39676203 3.78429155 15.24327013
5.30433852 2.11952592 15.28994814
5.86243519 4.86842685 16.88945519
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98000551 1.83343512 12.94874206
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46155314 4.31730595 13.97115601
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88204583 3.95935878 12.04776972
2.55189904 0.71328685 8.35220220
1.47172480 0.72293276 14.92449718
0.08340505 1.43866339 7.87971415
8.73183078 2.25315943 15.41062787
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65777714 6.69902716 13.15731448
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63357498 9.19309015 13.86806555
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77292212 8.44810268 12.17476719
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.07679169 5.29751389 15.87657701
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62086916 1.94963351 13.02197488
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92957197 4.18718624 13.73142571
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83021406 4.25683523 12.05401788
7.34094564 0.97882796 8.43504318
6.50813262 0.93832004 15.25964608
4.89956454 1.84076451 7.92183033
3.84077596 1.43961034 15.53296018
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.06026706 7.00406813 13.73546300
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.63016361 9.53554239 13.90260966
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70837567 8.85012205 12.16526445
7.51064989 6.08996838 8.43386359
6.50466111 5.58911384 15.48601111
5.01576877 6.66898182 7.83503921
3.88810841 6.01978774 15.83009368
5.47933706 3.32022454 16.37467854
5.29786352 2.67753275 13.73216064
8.09825655 7.61615096 16.38172301
1.18038122 3.55938884 15.75094491
1.57345628 6.32340107 14.59678705
7.15327286 4.37192588 17.83813332
4.95023403 5.69121619 17.95404950
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
5.98557124 2.25387125 13.16997035
0.79403482 0.16745565 14.49273652
7.49631785 8.37546258 16.28849326
1.42981243 2.61037500 15.77451081
1.07703150 6.00409588 15.37402329
7.91863531 4.96958128 17.98374385
5.22508417 5.57062730 18.93885194
3.59109764 6.64093737 16.62621404
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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) : 0.4231670E+04 (-0.2385409E+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 = 46113.29034390
-Hartree energ DENC = -76231.51968004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.43532892
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01862817
eigenvalues EBANDS = -1922.61439373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.67014362 eV
energy without entropy = 4231.65151545 energy(sigma->0) = 4231.66393423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4659108E+04 (-0.4560060E+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 = 46113.29034390
-Hartree energ DENC = -76231.51968004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.43532892
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01339737
eigenvalues EBANDS = -6581.71684298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.43753642 eV
energy without entropy = -427.45093380 energy(sigma->0) = -427.44200222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147507E+03 (-0.5124865E+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 = 46113.29034390
-Hartree energ DENC = -76231.51968004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.43532892
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03231322
eigenvalues EBANDS = -7096.48645638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.18823398 eV
energy without entropy = -942.22054721 energy(sigma->0) = -942.19900506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1230583E+02 (-0.1225930E+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 = 46113.29034390
-Hartree energ DENC = -76231.51968004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.43532892
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03378865
eigenvalues EBANDS = -7108.79376125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.49406342 eV
energy without entropy = -954.52785207 energy(sigma->0) = -954.50532630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4038774E+00 (-0.4033047E+00)
number of electron 560.0000537 magnetization
augmentation part 51.8469500 magnetization
Broyden mixing:
rms(total) = 0.81049E+01 rms(broyden)= 0.80993E+01
rms(prec ) = 0.84174E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -76231.51968004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.43532892
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03321477
eigenvalues EBANDS = -7109.19706480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.89794085 eV
energy without entropy = -954.93115562 energy(sigma->0) = -954.90901244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078919E+03 (-0.4702871E+02)
number of electron 560.0000455 magnetization
augmentation part 42.2015305 magnetization
Broyden mixing:
rms(total) = 0.37514E+01 rms(broyden)= 0.37491E+01
rms(prec ) = 0.37848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -77553.86497292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.13464427
PAW double counting = 45810.82632761 -45414.12759254
entropy T*S EENTRO = 0.03430548
eigenvalues EBANDS = -5739.01622704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00600025 eV
energy without entropy = -847.04030573 energy(sigma->0) = -847.01743541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5093659E+00 (-0.1448492E+01)
number of electron 560.0000451 magnetization
augmentation part 41.5273914 magnetization
Broyden mixing:
rms(total) = 0.14611E+01 rms(broyden)= 0.14608E+01
rms(prec ) = 0.14915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.2754 1.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -77774.28411808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.10917131
PAW double counting = 65294.16089775 -64897.10496036
entropy T*S EENTRO = 0.07676245
eigenvalues EBANDS = -5529.46190226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49663432 eV
energy without entropy = -846.57339676 energy(sigma->0) = -846.52222180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.3214980E+00 (-0.1048208E+00)
number of electron 560.0000455 magnetization
augmentation part 41.7441638 magnetization
Broyden mixing:
rms(total) = 0.62667E+00 rms(broyden)= 0.62648E+00
rms(prec ) = 0.64867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
1.0534 1.0534 2.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -77889.86680080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.03235293
PAW double counting = 75194.07825253 -74797.06331567
entropy T*S EENTRO = 0.09043778
eigenvalues EBANDS = -5417.45357794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17513630 eV
energy without entropy = -846.26557408 energy(sigma->0) = -846.20528222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.1401041E+00 (-0.8374138E-01)
number of electron 560.0000454 magnetization
augmentation part 41.6841816 magnetization
Broyden mixing:
rms(total) = 0.16613E+00 rms(broyden)= 0.16586E+00
rms(prec ) = 0.18291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
2.5102 1.0998 1.0998 0.7120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78008.63069685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.89195846
PAW double counting = 81818.80133508 -81422.26754060
entropy T*S EENTRO = 0.07183806
eigenvalues EBANDS = -5302.90944121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03503217 eV
energy without entropy = -846.10687023 energy(sigma->0) = -846.05897819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.3624140E-01 (-0.2009216E-01)
number of electron 560.0000453 magnetization
augmentation part 41.6445538 magnetization
Broyden mixing:
rms(total) = 0.13410E+00 rms(broyden)= 0.13364E+00
rms(prec ) = 0.15028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
2.5042 1.1088 1.1088 0.7018 0.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78050.13132467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.29059440
PAW double counting = 82984.55614902 -82588.09516062
entropy T*S EENTRO = 0.12435243
eigenvalues EBANDS = -5262.75091623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99879077 eV
energy without entropy = -846.12314320 energy(sigma->0) = -846.04024158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1623354E-01 (-0.5235048E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6395492 magnetization
Broyden mixing:
rms(total) = 0.10383E+00 rms(broyden)= 0.10354E+00
rms(prec ) = 0.11674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
2.5484 1.1304 1.1304 0.7262 0.7262 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78052.70195905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34149553
PAW double counting = 82866.03385007 -82469.55054104
entropy T*S EENTRO = 0.12571217
eigenvalues EBANDS = -5260.23862981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98255723 eV
energy without entropy = -846.10826940 energy(sigma->0) = -846.02446129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) :-0.3169581E-02 (-0.1143020E-01)
number of electron 560.0000453 magnetization
augmentation part 41.6390084 magnetization
Broyden mixing:
rms(total) = 0.11251E+00 rms(broyden)= 0.11209E+00
rms(prec ) = 0.12867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
2.5499 1.4178 1.0410 0.8308 0.8308 0.7530 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78067.75468982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51287412
PAW double counting = 82754.42426812 -82357.89118398
entropy T*S EENTRO = 0.14402243
eigenvalues EBANDS = -5245.42853257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98572681 eV
energy without entropy = -846.12974924 energy(sigma->0) = -846.03373429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.2016257E-01 (-0.2777175E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6361621 magnetization
Broyden mixing:
rms(total) = 0.72716E-01 rms(broyden)= 0.72328E-01
rms(prec ) = 0.88405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
2.5253 1.9504 1.0185 1.0185 0.7514 0.7514 0.4915 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78080.37486747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64681909
PAW double counting = 82462.45314378 -82065.85358078
entropy T*S EENTRO = 0.14460101
eigenvalues EBANDS = -5232.98919476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96556424 eV
energy without entropy = -846.11016524 energy(sigma->0) = -846.01376457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) :-0.1053474E-01 (-0.1873375E-01)
number of electron 560.0000453 magnetization
augmentation part 41.6359244 magnetization
Broyden mixing:
rms(total) = 0.17295E+00 rms(broyden)= 0.17185E+00
rms(prec ) = 0.19940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
2.5518 1.8666 0.9977 0.9846 0.9846 0.6536 0.6536 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78091.77094747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74502051
PAW double counting = 82242.86359847 -81846.21771997
entropy T*S EENTRO = 0.13890220
eigenvalues EBANDS = -5221.74246762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97609897 eV
energy without entropy = -846.11500118 energy(sigma->0) = -846.02239971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3795
total energy-change (2. order) : 0.2014651E-01 (-0.1967617E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6360738 magnetization
Broyden mixing:
rms(total) = 0.56530E-01 rms(broyden)= 0.54532E-01
rms(prec ) = 0.66228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0105
2.5124 2.2546 1.0333 1.0333 0.9362 0.7138 0.7138 0.4646 0.2216 0.2216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78097.47269915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77335126
PAW double counting = 82217.52028729 -81820.86183400
entropy T*S EENTRO = 0.14861873
eigenvalues EBANDS = -5216.07119148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95595247 eV
energy without entropy = -846.10457120 energy(sigma->0) = -846.00549205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1538433E-02 (-0.1098526E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6350034 magnetization
Broyden mixing:
rms(total) = 0.25175E-01 rms(broyden)= 0.25135E-01
rms(prec ) = 0.33573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0252
2.5305 2.4112 1.1074 1.1074 0.9344 0.8060 0.8060 0.5572 0.5572 0.2300
0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78106.42097437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82433864
PAW double counting = 82115.58759408 -81718.90412143
entropy T*S EENTRO = 0.14719717
eigenvalues EBANDS = -5207.19903988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95749090 eV
energy without entropy = -846.10468807 energy(sigma->0) = -846.00655662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3003807E-03 (-0.7103190E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6360846 magnetization
Broyden mixing:
rms(total) = 0.26128E-01 rms(broyden)= 0.25945E-01
rms(prec ) = 0.33192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0273
2.5374 2.5374 1.1595 1.1595 0.7368 0.7368 0.8469 0.8469 0.7829 0.5253
0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78116.15688354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87088988
PAW double counting = 82089.81833971 -81693.11849672
entropy T*S EENTRO = 0.14565975
eigenvalues EBANDS = -5197.52481525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95779128 eV
energy without entropy = -846.10345103 energy(sigma->0) = -846.00634453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1311250E-02 (-0.1845239E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6364002 magnetization
Broyden mixing:
rms(total) = 0.25477E-01 rms(broyden)= 0.25457E-01
rms(prec ) = 0.31601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.9829 2.5701 1.6415 1.0852 1.0567 1.0567 0.7908 0.7908 0.5882 0.5882
0.5225 0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78125.04509781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90694996
PAW double counting = 82078.22140237 -81681.51249211
entropy T*S EENTRO = 0.14720529
eigenvalues EBANDS = -5188.68458513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95910253 eV
energy without entropy = -846.10630782 energy(sigma->0) = -846.00817096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3635039E-02 (-0.1946614E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6361272 magnetization
Broyden mixing:
rms(total) = 0.25345E-01 rms(broyden)= 0.25336E-01
rms(prec ) = 0.29627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
3.5031 2.5676 1.8523 1.0992 1.0992 1.0672 0.7711 0.7711 0.7089 0.7089
0.5360 0.5360 0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78136.54398782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94929989
PAW double counting = 82081.94481159 -81685.22933855
entropy T*S EENTRO = 0.14826179
eigenvalues EBANDS = -5177.23929936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96273757 eV
energy without entropy = -846.11099936 energy(sigma->0) = -846.01215817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.2358506E-02 (-0.2549559E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6351854 magnetization
Broyden mixing:
rms(total) = 0.74426E-02 rms(broyden)= 0.71214E-02
rms(prec ) = 0.91057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
3.8441 2.5529 1.9536 1.1285 1.1285 1.0835 0.8166 0.8166 0.7098 0.7098
0.5866 0.5866 0.4964 0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78142.05605779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96555351
PAW double counting = 82092.18657738 -81695.47150782
entropy T*S EENTRO = 0.14995137
eigenvalues EBANDS = -5171.74712761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96509608 eV
energy without entropy = -846.11504745 energy(sigma->0) = -846.01507987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2145603E-02 (-0.4736997E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6353955 magnetization
Broyden mixing:
rms(total) = 0.56697E-02 rms(broyden)= 0.56372E-02
rms(prec ) = 0.69775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
4.2905 2.5744 2.2082 1.2397 1.2397 0.9990 0.9990 0.8724 0.8724 0.7037
0.7037 0.5700 0.5700 0.5196 0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78145.07489712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97056394
PAW double counting = 82107.37025267 -81710.65585774
entropy T*S EENTRO = 0.15002182
eigenvalues EBANDS = -5168.73484014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96724168 eV
energy without entropy = -846.11726350 energy(sigma->0) = -846.01724896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1863444E-02 (-0.2828588E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6346724 magnetization
Broyden mixing:
rms(total) = 0.50610E-02 rms(broyden)= 0.50433E-02
rms(prec ) = 0.58759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
4.9439 2.5952 2.3373 1.2402 1.2402 0.8904 0.8904 1.0453 0.9307 0.7398
0.7398 0.6283 0.5896 0.5896 0.5266 0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78147.91250008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97570275
PAW double counting = 82123.12838933 -81726.41714569
entropy T*S EENTRO = 0.15042503
eigenvalues EBANDS = -5165.90149135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96910513 eV
energy without entropy = -846.11953015 energy(sigma->0) = -846.01924680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.8801741E-03 (-0.1846198E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6347949 magnetization
Broyden mixing:
rms(total) = 0.28379E-02 rms(broyden)= 0.28079E-02
rms(prec ) = 0.34747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
5.8477 2.7054 2.5085 1.4355 1.2391 1.2391 0.9451 0.9451 1.0110 0.7326
0.7326 0.7005 0.7005 0.5562 0.5562 0.5022 0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78149.23590241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97563206
PAW double counting = 82129.58568605 -81732.87525338
entropy T*S EENTRO = 0.15013055
eigenvalues EBANDS = -5164.57779306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96998530 eV
energy without entropy = -846.12011585 energy(sigma->0) = -846.02002882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.8693431E-03 (-0.6545869E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6349431 magnetization
Broyden mixing:
rms(total) = 0.18098E-02 rms(broyden)= 0.18077E-02
rms(prec ) = 0.22622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
6.8864 2.9192 2.5305 1.9040 1.4551 0.9567 0.9567 1.0900 1.0900 0.7601
0.7601 0.7603 0.7603 0.6283 0.5706 0.5706 0.5014 0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78150.35449161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97271362
PAW double counting = 82134.88975980 -81738.17999845
entropy T*S EENTRO = 0.15021882
eigenvalues EBANDS = -5163.45657171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97085464 eV
energy without entropy = -846.12107346 energy(sigma->0) = -846.02092758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.4126515E-03 (-0.3982115E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6348871 magnetization
Broyden mixing:
rms(total) = 0.13954E-02 rms(broyden)= 0.13830E-02
rms(prec ) = 0.16761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
7.2310 3.0622 2.5131 2.1104 1.4540 0.9771 0.9771 1.0855 1.0855 0.8690
0.8690 0.7497 0.7497 0.2294 0.2294 0.6489 0.6489 0.5853 0.5853 0.4968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78150.83645386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97239399
PAW double counting = 82134.46382086 -81737.75433560
entropy T*S EENTRO = 0.15018871
eigenvalues EBANDS = -5162.97439629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97126729 eV
energy without entropy = -846.12145601 energy(sigma->0) = -846.02133020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1353439E-03 (-0.1191581E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6348369 magnetization
Broyden mixing:
rms(total) = 0.10890E-02 rms(broyden)= 0.10881E-02
rms(prec ) = 0.12866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
7.3764 3.0406 2.5627 2.0842 2.0842 1.0060 1.0060 1.0766 1.0766 0.9896
0.9896 0.7596 0.7596 0.2294 0.2294 0.7166 0.7166 0.5754 0.5754 0.6186
0.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78150.86744730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97225387
PAW double counting = 82133.67956682 -81736.97010835
entropy T*S EENTRO = 0.15010723
eigenvalues EBANDS = -5162.94328980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97140264 eV
energy without entropy = -846.12150987 energy(sigma->0) = -846.02143838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.8723506E-04 (-0.9975446E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6348416 magnetization
Broyden mixing:
rms(total) = 0.10803E-02 rms(broyden)= 0.10799E-02
rms(prec ) = 0.12754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
7.6146 3.6697 2.5136 2.3582 2.3582 1.0031 1.0031 1.1076 1.1076 1.0074
1.0074 0.7530 0.7530 0.2294 0.2294 0.8790 0.7449 0.7449 0.5788 0.5788
0.6167 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78150.86430060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97250856
PAW double counting = 82132.50695966 -81735.79728802
entropy T*S EENTRO = 0.15005172
eigenvalues EBANDS = -5162.94693609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97148987 eV
energy without entropy = -846.12154159 energy(sigma->0) = -846.02150711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5209189E-04 (-0.9182370E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6348313 magnetization
Broyden mixing:
rms(total) = 0.50575E-03 rms(broyden)= 0.48950E-03
rms(prec ) = 0.60178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
7.8743 3.9660 2.6219 2.6219 1.7714 1.5369 1.0408 1.0408 1.0234 1.0234
1.0843 1.0843 0.7567 0.7567 0.7644 0.7644 0.2294 0.2294 0.5875 0.5875
0.6038 0.6038 0.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78150.84973764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97244584
PAW double counting = 82131.88086132 -81735.17131529
entropy T*S EENTRO = 0.14992564
eigenvalues EBANDS = -5162.96123672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97154197 eV
energy without entropy = -846.12146760 energy(sigma->0) = -846.02151718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1056433E-04 (-0.3843006E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6348159 magnetization
Broyden mixing:
rms(total) = 0.83921E-03 rms(broyden)= 0.83693E-03
rms(prec ) = 0.95974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
7.8801 4.0480 2.6401 2.6401 1.9107 1.7009 1.0458 1.0458 1.0779 1.0779
1.0225 1.0225 0.7571 0.7571 0.7933 0.7933 0.2294 0.2294 0.6178 0.6178
0.5701 0.5701 0.4926 0.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78150.86684097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97264035
PAW double counting = 82131.18356457 -81734.47390236
entropy T*S EENTRO = 0.14989357
eigenvalues EBANDS = -5162.94442258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97155253 eV
energy without entropy = -846.12144610 energy(sigma->0) = -846.02151705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3841327E-05 (-0.1216167E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6348159 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46113.29034390
-Hartree energ DENC = -78150.86830070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97266318
PAW double counting = 82131.21031195 -81734.50063356
entropy T*S EENTRO = 0.14990476
eigenvalues EBANDS = -5162.94301689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97155637 eV
energy without entropy = -846.12146113 energy(sigma->0) = -846.02152462
--------------------------------------------------------------------------------------------------------
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 -90.0388 2 -90.0513 3 -90.0941 4 -89.8769 5 -89.9175
6 -90.0522 7 -90.2824 8 -89.9863 9 -90.0055 10 -89.6503
11 -89.8769 12 -90.1613 13 -90.0493 14 -90.0084 15 -90.1497
16 -90.0169 17 -90.9184 18 -89.8811 19 -90.0977 20 -90.0253
21 -90.1946 22 -89.9417 23 -89.9458 24 -90.4982 25 -89.8822
26 -90.2591 27 -90.0355 28 -90.9571 29 -90.6232 30 -90.4185
31 -90.4521 32 -75.4315 33 -76.0334 34 -75.9283 35 -76.0070
36 -76.4339 37 -75.8887 38 -75.9233 39 -75.5561 40 -75.9347
41 -76.0147 42 -75.9585 43 -75.6918 44 -75.9137 45 -76.2286
46 -75.8946 47 -76.4902 48 -75.4128 49 -75.8739 50 -75.8810
51 -75.8076 52 -76.4232 53 -75.9916 54 -75.9398 55 -76.0665
56 -75.9421 57 -76.0254 58 -75.9540 59 -76.0851 60 -75.8834
61 -75.8635 62 -76.3275 63 -75.4213 64 -76.1880 65 -75.8952
66 -76.6605 67 -76.4678 68 -76.1225 69 -75.9022 70 -76.3517
71 -75.9578 72 -76.1335 73 -75.9513 74 -76.2649 75 -75.9507
76 -76.4889 77 -75.9976 78 -76.1399 79 -75.4195 80 -75.7974
81 -75.8770 82 -76.2894 83 -76.4746 84 -75.9082 85 -75.9272
86 -76.6857 87 -75.9666 88 -76.2526 89 -75.9634 90 -76.1526
91 -75.8899 92 -75.7531 93 -75.8955 94 -76.2774 95 -75.9993
96 -76.1513 97 -76.1104 98 -76.1394 99 -75.6303 100 -75.6774
101 -76.5322 102 -38.9152 103 -40.6714 104 -38.9286 105 -40.6532
106 -38.8984 107 -40.6987 108 -38.9178 109 -40.7075 110 -40.1326
111 -40.2113 112 -40.3640 113 -39.9868 114 -39.7557 115 -39.8788
116 -40.1727 117 -39.7434
E-fermi : -2.2567 XC(G=0): -6.1364 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1490 2.00000
2 -21.6222 2.00000
3 -21.5598 2.00000
4 -21.4632 2.00000
5 -21.4258 2.00000
6 -21.3340 2.00000
7 -21.3036 2.00000
8 -21.3007 2.00000
9 -21.2765 2.00000
10 -21.2110 2.00000
11 -21.2082 2.00000
12 -21.1951 2.00000
13 -21.1590 2.00000
14 -21.0725 2.00000
15 -21.0118 2.00000
16 -20.9082 2.00000
17 -20.8831 2.00000
18 -20.8517 2.00000
19 -20.8187 2.00000
20 -20.7499 2.00000
21 -20.7170 2.00000
22 -20.7104 2.00000
23 -20.7067 2.00000
24 -20.6340 2.00000
25 -20.5457 2.00000
26 -20.4600 2.00000
27 -20.4008 2.00000
28 -20.3547 2.00000
29 -20.2893 2.00000
30 -20.2658 2.00000
31 -20.2642 2.00000
32 -20.2216 2.00000
33 -20.2089 2.00000
34 -20.1361 2.00000
35 -20.1189 2.00000
36 -20.0712 2.00000
37 -20.0448 2.00000
38 -20.0131 2.00000
39 -20.0050 2.00000
40 -19.9499 2.00000
41 -19.9459 2.00000
42 -19.8875 2.00000
43 -19.8746 2.00000
44 -19.8279 2.00000
45 -19.7924 2.00000
46 -19.7682 2.00000
47 -19.7252 2.00000
48 -19.7155 2.00000
49 -19.6754 2.00000
50 -19.6647 2.00000
51 -19.6485 2.00000
52 -19.6440 2.00000
53 -19.6341 2.00000
54 -19.6128 2.00000
55 -19.6095 2.00000
56 -19.5957 2.00000
57 -19.5902 2.00000
58 -19.5886 2.00000
59 -19.5791 2.00000
60 -19.5718 2.00000
61 -19.5670 2.00000
62 -19.5625 2.00000
63 -19.5384 2.00000
64 -19.5284 2.00000
65 -19.5196 2.00000
66 -19.5043 2.00000
67 -19.5006 2.00000
68 -19.4847 2.00000
69 -19.4146 2.00000
70 -19.3239 2.00000
71 -11.4686 2.00000
72 -11.0400 2.00000
73 -10.9455 2.00000
74 -10.7099 2.00000
75 -10.6739 2.00000
76 -10.6471 2.00000
77 -10.6359 2.00000
78 -10.6067 2.00000
79 -10.5668 2.00000
80 -10.4515 2.00000
81 -10.2797 2.00000
82 -9.9235 2.00000
83 -9.9091 2.00000
84 -9.8445 2.00000
85 -9.7399 2.00000
86 -9.7052 2.00000
87 -9.6819 2.00000
88 -9.6598 2.00000
89 -9.6221 2.00000
90 -9.5389 2.00000
91 -9.5059 2.00000
92 -9.2859 2.00000
93 -8.9712 2.00000
94 -8.8571 2.00000
95 -8.8165 2.00000
96 -8.7533 2.00000
97 -8.7035 2.00000
98 -8.6727 2.00000
99 -8.6661 2.00000
100 -8.5600 2.00000
101 -8.5028 2.00000
102 -8.4624 2.00000
103 -8.3939 2.00000
104 -8.3419 2.00000
105 -8.2342 2.00000
106 -8.2160 2.00000
107 -8.1540 2.00000
108 -8.0831 2.00000
109 -7.9799 2.00000
110 -7.9728 2.00000
111 -7.9478 2.00000
112 -7.9396 2.00000
113 -7.8388 2.00000
114 -7.8341 2.00000
115 -7.8172 2.00000
116 -7.7662 2.00000
117 -7.7618 2.00000
118 -7.7497 2.00000
119 -7.6829 2.00000
120 -7.6576 2.00000
121 -7.6233 2.00000
122 -7.5937 2.00000
123 -7.5731 2.00000
124 -7.5452 2.00000
125 -7.4999 2.00000
126 -7.4819 2.00000
127 -7.4523 2.00000
128 -7.4378 2.00000
129 -7.4243 2.00000
130 -7.3877 2.00000
131 -7.3377 2.00000
132 -7.3244 2.00000
133 -7.2798 2.00000
134 -7.2729 2.00000
135 -7.2341 2.00000
136 -7.1502 2.00000
137 -7.1333 2.00000
138 -7.0832 2.00000
139 -6.9085 2.00000
140 -6.8170 2.00000
141 -6.6857 2.00000
142 -6.2894 2.00000
143 -5.9818 2.00000
144 -5.7460 2.00000
145 -5.7003 2.00000
146 -5.6229 2.00000
147 -5.6185 2.00000
148 -5.5060 2.00000
149 -5.4377 2.00000
150 -5.4105 2.00000
151 -5.3661 2.00000
152 -5.3445 2.00000
153 -5.3233 2.00000
154 -5.2974 2.00000
155 -5.2812 2.00000
156 -5.2394 2.00000
157 -5.2202 2.00000
158 -5.2084 2.00000
159 -5.1920 2.00000
160 -5.1788 2.00000
161 -5.1560 2.00000
162 -5.1263 2.00000
163 -5.0955 2.00000
164 -5.0859 2.00000
165 -5.0649 2.00000
166 -5.0488 2.00000
167 -5.0326 2.00000
168 -4.9453 2.00000
169 -4.9266 2.00000
170 -4.9054 2.00000
171 -4.8768 2.00000
172 -4.8455 2.00000
173 -4.8346 2.00000
174 -4.7897 2.00000
175 -4.7739 2.00000
176 -4.7590 2.00000
177 -4.7265 2.00000
178 -4.6960 2.00000
179 -4.6600 2.00000
180 -4.6436 2.00000
181 -4.6068 2.00000
182 -4.6023 2.00000
183 -4.5892 2.00000
184 -4.5743 2.00000
185 -4.5321 2.00000
186 -4.5276 2.00000
187 -4.4896 2.00000
188 -4.4869 2.00000
189 -4.4764 2.00000
190 -4.4600 2.00000
191 -4.4345 2.00000
192 -4.3823 2.00000
193 -4.3787 2.00000
194 -4.3518 2.00000
195 -4.3410 2.00000
196 -4.3144 2.00000
197 -4.2920 2.00000
198 -4.2760 2.00000
199 -4.2616 2.00000
200 -4.2144 2.00000
201 -4.1749 2.00000
202 -4.1474 2.00000
203 -4.1295 2.00000
204 -4.0990 2.00000
205 -4.0843 2.00000
206 -4.0693 2.00000
207 -4.0508 2.00000
208 -4.0423 2.00000
209 -4.0141 2.00000
210 -4.0071 2.00000
211 -3.9820 2.00000
212 -3.9553 2.00000
213 -3.9468 2.00000
214 -3.9074 2.00000
215 -3.8327 2.00000
216 -3.8240 2.00000
217 -3.8069 2.00000
218 -3.7599 2.00000
219 -3.7505 2.00000
220 -3.7187 2.00000
221 -3.7165 2.00000
222 -3.7050 2.00000
223 -3.6827 2.00000
224 -3.6559 2.00000
225 -3.6119 2.00000
226 -3.5778 2.00000
227 -3.5564 2.00000
228 -3.5501 2.00000
229 -3.5421 2.00000
230 -3.5150 2.00000
231 -3.5071 2.00000
232 -3.4899 2.00000
233 -3.4761 2.00000
234 -3.4453 2.00000
235 -3.4089 2.00000
236 -3.4046 2.00000
237 -3.3670 2.00000
238 -3.3449 2.00000
239 -3.3329 2.00000
240 -3.3171 2.00000
241 -3.3129 2.00000
242 -3.2978 2.00000
243 -3.2546 2.00000
244 -3.2429 2.00000
245 -3.2129 2.00000
246 -3.1932 2.00000
247 -3.1365 2.00000
248 -3.1231 2.00000
249 -3.1039 2.00000
250 -3.0991 2.00000
251 -3.0675 2.00000
252 -3.0551 2.00000
253 -3.0333 2.00000
254 -3.0233 2.00000
255 -2.9729 2.00001
256 -2.9562 2.00001
257 -2.9433 2.00001
258 -2.9120 2.00004
259 -2.9067 2.00004
260 -2.8791 2.00010
261 -2.8752 2.00011
262 -2.8418 2.00028
263 -2.8258 2.00043
264 -2.7977 2.00088
265 -2.7917 2.00102
266 -2.7607 2.00212
267 -2.7060 2.00666
268 -2.6875 2.00942
269 -2.6405 2.02060
270 -2.6073 2.03259
271 -2.5994 2.03591
272 -2.5492 2.05856
273 -2.5047 2.07085
274 -2.4864 2.06892
275 -2.4443 2.03487
276 -2.4307 2.01181
277 -2.4097 1.96114
278 -2.3996 1.92979
279 -2.3548 1.72980
280 -2.3480 1.69063
281 2.6473 -0.00000
282 3.1262 0.00000
283 3.4964 0.00000
284 3.9273 0.00000
285 4.3252 0.00000
286 4.3747 0.00000
287 4.4152 0.00000
288 4.5147 0.00000
289 4.6399 0.00000
290 4.7712 0.00000
291 4.8318 0.00000
292 4.9469 0.00000
293 5.1048 0.00000
294 5.1562 0.00000
295 5.2964 0.00000
296 5.3499 0.00000
297 5.4117 0.00000
298 5.4427 0.00000
299 5.5109 0.00000
300 5.5434 0.00000
301 5.5660 0.00000
302 5.6170 0.00000
303 5.7577 0.00000
304 5.8139 0.00000
305 5.8711 0.00000
306 5.9524 0.00000
307 6.0061 0.00000
308 6.1083 0.00000
309 6.1453 0.00000
310 6.1815 0.00000
311 6.2060 0.00000
312 6.2938 0.00000
313 6.3138 0.00000
314 6.3276 0.00000
315 6.4345 0.00000
316 6.4609 0.00000
317 6.4846 0.00000
318 6.5015 0.00000
319 6.5603 0.00000
320 6.5793 0.00000
321 6.6186 0.00000
322 6.6324 0.00000
323 6.6543 0.00000
324 6.6994 0.00000
325 6.7352 0.00000
326 6.7621 0.00000
327 6.8149 0.00000
328 6.8287 0.00000
329 6.8653 0.00000
330 6.9006 0.00000
331 6.9077 0.00000
332 6.9585 0.00000
333 6.9949 0.00000
334 7.0208 0.00000
335 7.0613 0.00000
336 7.0969 0.00000
337 7.1296 0.00000
338 7.1566 0.00000
339 7.1899 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1309 2.00000
2 -21.6560 2.00000
3 -21.5204 2.00000
4 -21.4737 2.00000
5 -21.4029 2.00000
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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 57557.70070 57653.61024-69098.20945 -20.15379 315.06415 -177.30946
Hartree 67704.94489 67426.96104-56980.74244 20.01032 301.77203 -73.27516
E(xc) -2610.17832 -2608.18526 -2609.85170 0.86722 -0.09548 -0.38294
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n-local -802.71320 -794.79544 -776.95352 -10.63551 -0.40271 -3.24227
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Kinetic 10558.45153 10457.89729 10419.60638 -5.45712 2.16126 42.91571
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8378129 -30.1690809 -46.9252950 6.8829902 -1.2131122 1.9310271
in kB -12.8475355 -21.7290282 -33.7975513 4.9574161 -0.8737339 1.3908061
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.857E-03 0.832E-04 0.190E-02
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0.671E+01 0.607E+02 -.125E+03 -.110E+02 -.764E+02 0.111E+03 0.548E+01 0.154E+02 0.123E+02 -.135E-02 -.213E-03 0.416E-02
0.557E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.513E+01 -.123E-02 -.136E-03 0.164E-03
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0.220E+02 0.215E+03 -.894E+03 -.290E+02 -.240E+03 0.908E+03 0.677E+01 0.247E+02 -.140E+02 0.449E-03 0.198E-02 0.423E-02
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0.770E+02 0.117E+03 -.993E+03 -.893E+02 -.119E+03 0.102E+04 0.125E+02 0.256E+01 -.289E+02 0.181E-02 0.163E-02 0.403E-02
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0.455E+02 -.574E+02 -.112E+03 -.566E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.623E-04 0.140E-03 0.350E-02
0.624E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.819E-03 -.486E-03 0.208E-02
0.113E+01 0.585E+01 -.493E+03 -.900E+00 -.208E+02 0.482E+03 -.278E+00 0.148E+02 0.106E+02 -.112E-02 -.925E-03 0.491E-02
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0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.163E+00 0.151E+02 0.358E+01 0.343E-03 -.221E-03 -.224E-03
0.458E+02 0.641E+02 -.178E+03 -.596E+02 -.775E+02 0.162E+03 0.130E+02 0.137E+02 0.175E+02 -.918E-03 0.119E-03 0.404E-02
0.123E+01 -.921E+02 0.656E+03 -.341E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.418E+01 -.890E-03 0.491E-03 0.379E-03
0.274E+02 0.174E+02 -.388E+03 -.374E+02 -.110E+02 0.400E+03 0.998E+01 -.638E+01 -.120E+02 -.391E-04 -.976E-04 0.398E-02
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.967E+01 0.738E+01 -.145E+02 -.109E-02 -.880E-04 0.342E-02
0.689E+02 -.103E+03 -.642E+03 -.854E+02 0.997E+02 0.621E+03 0.165E+02 0.391E+01 0.214E+02 0.149E-02 -.391E-02 0.904E-02
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0.386E+02 -.131E+03 -.858E+03 -.143E+02 0.117E+03 0.862E+03 -.243E+02 0.164E+02 -.135E+01 0.312E-02 -.174E-02 0.493E-02
0.676E+02 0.976E+02 -.914E+03 -.699E+02 -.101E+03 0.928E+03 0.178E+01 0.397E+01 -.132E+02 0.672E-02 0.441E-02 0.703E-02
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0.836E+02 -.146E+03 -.683E+03 -.961E+02 0.168E+03 0.656E+03 0.123E+02 -.220E+02 0.276E+02 -.668E-03 -.458E-03 0.414E-02
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0.140E+03 -.136E+03 -.857E+03 -.168E+03 0.157E+03 0.846E+03 0.279E+02 -.207E+02 0.133E+02 0.612E-02 -.497E-02 -.149E-02
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-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.152E-03 0.290E-04 -.839E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 0.519E-04 0.527E-03 -.453E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.210E-05 -.269E-04 -.717E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.331E+00 -.887E-04 -.248E-04 -.380E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.393E-04 -.172E-05 -.799E-03
-.283E+02 0.391E+02 -.277E+02 0.336E+02 -.423E+02 0.231E+02 -.535E+01 0.325E+01 0.464E+01 0.290E-03 -.115E-05 0.704E-03
0.453E+02 0.542E+02 -.947E+02 -.512E+02 -.589E+02 0.913E+02 0.578E+01 0.465E+01 0.342E+01 -.215E-03 0.198E-04 0.557E-03
0.483E+02 -.746E+02 -.145E+03 -.533E+02 0.811E+02 0.145E+03 0.500E+01 -.653E+01 0.559E+00 -.439E-04 -.361E-03 0.366E-03
-.252E+02 0.744E+02 -.160E+03 0.275E+02 -.821E+02 0.160E+03 -.223E+01 0.776E+01 -.307E+00 -.181E-03 0.217E-03 0.638E-03
0.262E+02 -.458E+01 -.195E+03 -.306E+02 0.206E+01 0.201E+03 0.433E+01 0.254E+01 -.642E+01 -.346E-03 -.239E-03 0.781E-03
-.790E+02 -.466E+02 -.161E+03 0.849E+02 0.511E+02 0.162E+03 -.636E+01 -.465E+01 -.127E+01 -.376E-02 -.291E-02 -.950E-03
-.460E+01 -.484E+01 -.187E+03 0.582E+01 0.431E+01 0.192E+03 -.163E+01 0.658E+00 -.653E+01 0.965E-03 -.746E-03 -.171E-02
0.375E+02 -.701E+02 -.195E+03 -.382E+02 0.718E+02 0.197E+03 0.156E+01 -.360E+01 -.490E+01 0.529E-03 -.482E-03 0.478E-03
-----------------------------------------------------------------------------------------------
-.870E+02 -.858E+02 0.432E+02 -.121E-12 -.213E-12 -.739E-12 0.870E+02 0.858E+02 -.433E+02 0.138E-01 -.120E-01 0.225E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.031545 0.029378 0.033670
3.58959 1.21708 7.20073 -0.052351 -0.046682 0.038830
2.96014 0.86844 14.27189 0.068339 -0.054397 0.076126
0.92656 3.88259 3.51145 -0.028276 0.006202 0.106748
0.85831 3.73111 10.84176 -0.144614 0.313603 -0.598609
3.37277 3.62283 5.36114 0.022722 0.005451 0.090465
3.32665 3.41522 12.59485 0.241403 0.296062 0.179784
1.20356 6.15965 8.95365 -0.033365 -0.128181 0.127096
3.64701 6.09212 7.18926 0.045756 0.023241 0.118093
3.11947 5.83440 14.43733 -0.683833 -0.323183 -1.334438
1.05408 8.74028 3.43899 0.011589 0.011810 0.119181
0.80825 8.54511 10.86511 0.269607 -0.094764 -0.043465
3.45220 8.50379 5.35799 0.001573 -0.045594 0.113250
3.32021 8.18637 12.62702 -0.017159 0.002860 -0.144522
6.03615 1.69686 9.06506 0.059466 -0.079585 -0.199760
8.42030 0.97298 7.22532 0.061155 0.004584 0.019086
7.92267 1.18963 14.44775 -0.108978 -0.057471 -0.023454
5.76205 3.60490 3.48479 0.003982 0.026968 0.109131
5.79472 4.14746 10.80471 -0.228095 0.866056 -0.305859
8.20043 3.39586 5.38124 0.032374 -0.011542 0.102396
8.11486 3.44509 12.56169 -0.049436 0.028442 -0.056560
6.10805 6.62384 9.02796 -0.065484 -0.058907 0.145015
8.48264 5.90085 7.15209 -0.024220 0.037902 0.101696
7.94201 6.39418 15.28803 -0.622006 -0.081268 0.041828
5.83325 8.48218 3.46283 -0.007710 0.023893 0.116236
5.69748 9.02149 10.85720 0.406003 -0.669351 0.541061
8.29882 8.29484 5.30974 0.012204 -0.016898 0.136007
8.14650 8.34500 12.77082 -0.076720 -0.018534 -0.069123
9.39676 3.78429 15.24327 0.038014 -0.007774 -0.067526
5.30434 2.11953 15.28995 -0.042425 0.513179 0.290119
5.86244 4.86843 16.88946 1.939996 -1.491978 -1.833826
0.64439 0.17696 2.42622 -0.008627 -0.007485 -0.043173
0.74100 0.30869 10.27768 -0.117971 0.012948 -0.079424
2.88448 2.37469 6.29324 -0.007565 0.045645 -0.028833
2.98001 1.83344 12.94874 -0.028075 0.167842 -0.024547
1.45151 2.64674 2.52576 0.009087 0.001320 -0.054153
1.46876 2.72366 9.72716 -0.032979 -0.082724 -0.036065
4.02164 4.79926 6.28100 0.006598 -0.115480 -0.066878
3.46155 4.31731 13.97116 -0.034678 -0.295959 -0.237967
4.47974 3.03892 4.31776 0.063405 -0.022199 -0.061673
4.31661 3.68215 11.26569 -0.584725 -0.678259 1.492163
2.11706 4.27240 4.55941 -0.078866 0.019113 -0.065765
1.88205 3.95936 12.04777 -0.024266 -0.013693 0.098722
2.55190 0.71329 8.35220 0.035137 0.000997 -0.029563
1.47172 0.72293 14.92450 -0.001512 0.021894 0.016894
0.08341 1.43866 7.87971 -0.019582 0.025933 -0.044114
8.73183 2.25316 15.41063 0.018172 0.047053 0.066850
0.44175 5.09899 2.57529 0.007685 0.001026 -0.029677
0.63773 5.16482 10.10864 -0.226150 0.101219 -0.322836
2.95125 7.26048 6.28911 -0.026527 0.085726 -0.075736
3.65778 6.69903 13.15731 0.037058 0.286092 -0.103711
1.56248 7.45987 2.50371 0.005368 -0.019894 -0.047728
1.35048 7.61258 9.66019 -0.036242 0.071111 0.026586
4.05657 9.69745 6.29069 0.015436 -0.067406 -0.051803
3.63357 9.19309 13.86807 -0.022643 -0.005186 -0.009320
4.59099 7.91576 4.35308 0.069535 0.006720 -0.055441
4.23281 8.50859 11.33557 0.322199 0.160048 -0.322588
2.22236 9.13945 4.50719 -0.075689 0.020543 -0.068995
1.77292 8.44810 12.17477 0.060413 -0.031942 0.073607
2.64685 5.65476 8.40204 0.017508 0.018918 -0.057718
0.22681 6.28753 7.66557 0.005403 0.042016 -0.061772
9.07679 5.29751 15.87658 -0.168702 -0.002214 0.065537
5.38392 9.65427 2.45359 0.031051 -0.016677 -0.040790
5.55520 0.81078 10.34841 0.077505 -0.046402 0.240358
7.91224 1.92803 6.01403 -0.023236 0.069361 -0.036280
7.62087 1.94963 13.02197 0.001749 0.030840 0.020300
6.28554 2.33641 2.54176 -0.003696 -0.011463 -0.046584
6.36658 3.19261 9.61539 0.061480 -0.061060 0.175512
8.51294 4.36385 6.64820 -0.002942 -0.109176 -0.091065
8.92957 4.18719 13.73143 0.010371 0.010877 0.087030
9.44878 3.23774 4.36018 0.098813 -0.016620 -0.083421
9.16950 3.21020 11.41731 1.219658 -0.290903 -1.808462
6.92645 3.97821 4.56292 -0.073892 0.021817 -0.061131
6.83021 4.25684 12.05402 0.029426 -0.003057 0.067242
7.34095 0.97883 8.43504 -0.089476 0.029192 0.054871
6.50813 0.93832 15.25965 -0.143262 0.288314 0.099859
4.89956 1.84076 7.92183 0.031503 0.012548 0.042315
3.84078 1.43961 15.53296 0.170158 0.079948 0.032018
5.34721 4.79373 2.48188 0.016229 0.013144 -0.061705
5.67529 5.67096 10.26805 -0.180485 0.030287 -0.321533
7.99725 6.80777 5.89551 -0.017536 0.075371 -0.073560
8.06027 7.00407 13.73546 -0.050144 -0.125337 0.229650
6.32564 7.19929 2.52386 0.012216 -0.005469 -0.045062
6.26555 8.12359 9.63228 -0.017660 0.106206 -0.076884
8.61515 9.23336 6.60173 0.007429 -0.079274 -0.069072
8.63016 9.53554 13.90261 0.003781 0.044578 0.054387
9.54610 8.16156 4.28925 0.099977 -0.006313 -0.081122
9.07397 8.10290 11.39116 -0.746616 0.245849 1.761664
7.02883 8.89158 4.49465 -0.089266 0.051359 -0.086712
6.70838 8.85012 12.16526 0.021164 0.011925 0.073955
7.51065 6.08997 8.43386 0.017319 -0.021081 -0.044893
6.50466 5.58911 15.48601 -0.037774 0.324848 0.864346
5.01577 6.66898 7.83504 -0.040044 0.010527 -0.092731
3.88811 6.01979 15.83009 -0.006949 1.702505 3.157751
5.47934 3.32022 16.37468 -0.513169 0.251762 -0.028775
5.29786 2.67753 13.73216 -0.054934 -0.040289 0.089578
8.09826 7.61615 16.38172 0.002132 -0.036045 -0.009278
1.18038 3.55939 15.75094 -0.037389 -0.037049 0.000873
1.57346 6.32340 14.59679 -0.164771 0.085064 0.067706
7.15327 4.37193 17.83813 0.581454 0.455624 0.346903
4.95023 5.69122 17.95405 -0.160877 0.216375 2.707987
0.95210 1.12076 2.52247 -0.001144 -0.009836 0.008462
1.89314 2.93082 1.70904 0.005795 -0.011650 0.026721
0.88183 5.99330 2.57623 -0.002259 -0.014618 0.014610
1.99364 7.70856 1.66965 0.000394 -0.007853 0.042196
5.71907 0.84666 2.54068 0.000473 -0.019346 -0.009234
6.66177 2.60193 1.68657 0.001735 -0.006028 0.031317
5.72170 5.71592 2.54705 0.004781 -0.012676 0.012206
6.71525 7.45201 1.67072 0.008192 -0.010867 0.038699
5.98557 2.25387 13.16997 -0.034130 -0.004334 0.034615
0.79403 0.16746 14.49274 -0.060441 -0.034390 -0.032646
7.49632 8.37546 16.28849 0.048544 -0.046130 -0.016850
1.42981 2.61037 15.77451 -0.007910 0.048434 -0.014712
1.07703 6.00410 15.37402 -0.097228 0.030502 -0.000350
7.91864 4.96958 17.98374 -0.476549 -0.207736 -0.151907
5.22508 5.57063 18.93885 -0.398924 0.130052 -2.315914
3.59110 6.64094 16.62621 0.793200 -1.882875 -2.472012
-----------------------------------------------------------------------------------
total drift: 0.003085 0.008745 0.069496
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9715563710 eV
energy without entropy= -846.1214611298 energy(sigma->0) = -846.02152462
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.122
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.146
6 0.619 0.975 0.509 2.103
7 0.603 0.916 0.461 1.981
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.634 1.005 0.520 2.158
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.626 0.993 0.522 2.141
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.989 0.524 2.133
24 0.615 0.919 0.444 1.978
25 0.629 0.982 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.599 0.893 0.434 1.927
29 0.622 0.950 0.468 2.039
30 0.620 0.953 0.475 2.049
31 0.609 0.905 0.437 1.951
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
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 1.235 2.991 0.006 4.232
40 1.235 2.990 0.006 4.230
41 1.235 2.974 0.005 4.213
42 1.234 2.991 0.005 4.230
43 1.237 3.004 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
48 1.238 2.973 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 2.971 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.949 0.006 4.197
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 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 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 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.237 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.242 2.945 0.007 4.193
77 1.231 3.006 0.005 4.242
78 1.243 2.970 0.007 4.220
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.228 2.964 0.004 4.196
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 1.234 2.950 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.244
92 1.241 2.940 0.006 4.187
93 1.230 3.008 0.005 4.243
94 1.239 2.955 0.008 4.202
95 1.226 2.981 0.004 4.210
96 1.246 2.975 0.010 4.232
97 1.243 2.952 0.011 4.206
98 1.246 2.954 0.011 4.212
99 1.244 2.965 0.011 4.220
100 1.246 2.939 0.010 4.195
101 1.247 2.930 0.010 4.187
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.150 0.005 0.000 0.156
116 0.137 0.004 0.000 0.142
117 0.128 0.004 0.000 0.132
--------------------------------------------------
tot 108.08 239.10 16.04 363.22
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1094.722
User time (sec): 893.103
System time (sec): 201.619
Elapsed time (sec): 1095.476
Maximum memory used (kb): 948668.
Average memory used (kb): N/A
Minor page faults: 337381
Major page faults: 0
Voluntary context switches: 26021