iterations/neb0_image08_iter74_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 00:10:27
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 0.303 0.090 0.609- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.597 0.613- 39 1.62 94 1.62 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.124 0.618- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.660 0.654- 92 1.63 97 1.64 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 0.835 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.611 0.495 0.721- 95 1.64 100 1.66 92 1.66 101 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.188 0.552- 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 0.352 0.441 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.369 0.688 0.559- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.870 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.927 0.544 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 0.780 0.202 0.557- 21 1.64 17 1.65
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 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.106 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.720 0.587- 28 1.66 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 0.880 0.979 0.595- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.583 0.665- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.672- 117 0.96 10 1.62
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.541 0.278 0.586- 110 0.98 30 1.65
97 0.836 0.786 0.700- 112 0.97 24 1.64
98 0.121 0.369 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.64
100 0.740 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.575 0.765- 116 0.97 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.611 0.232 0.563- 96 0.98
111 0.080 0.016 0.619- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.108 0.618 0.657- 99 0.98
115 0.813 0.520 0.767- 100 0.97
116 0.539 0.571 0.804- 101 0.97
117 0.369 0.663 0.705- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302599920 0.089567100 0.609288490
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341545450 0.349405490 0.536834100
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314560330 0.597280920 0.613245360
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339376440 0.842221520 0.538511430
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.809919120 0.124376250 0.617766890
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832679860 0.354195570 0.536234290
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813495160 0.660092450 0.654092640
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834539880 0.856790180 0.545513520
0.963716700 0.389932300 0.650759590
0.539904850 0.223559040 0.653176290
0.610894430 0.494622030 0.721198680
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303953600 0.187950670 0.552289090
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.351565970 0.441264420 0.594896420
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192558220 0.405872160 0.514243590
0.261885800 0.073200270 0.356510000
0.149739110 0.073607630 0.636957060
0.008559350 0.147641230 0.336342060
0.896197120 0.232655000 0.658387550
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.369183770 0.687798590 0.559296990
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373185110 0.944431810 0.591771870
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180797480 0.869960820 0.520053100
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927272560 0.543870740 0.678289910
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780046290 0.201971480 0.556641840
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915998880 0.430479280 0.586243880
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700823890 0.437597680 0.514617950
0.753356380 0.100451130 0.360046030
0.665016860 0.105533170 0.653252960
0.502812360 0.188906410 0.338139770
0.391111880 0.151722940 0.663024230
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823293600 0.719632900 0.587412170
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880349310 0.979160360 0.594786840
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687537910 0.908258570 0.519376360
0.770772090 0.624976230 0.359995680
0.667100780 0.582830080 0.665488980
0.514737690 0.684396840 0.334435130
0.401663440 0.615399260 0.671769060
0.555211660 0.345105280 0.699291970
0.540509780 0.278136150 0.586305820
0.836384460 0.785638730 0.699989010
0.120521570 0.368624070 0.672300790
0.156274080 0.648959420 0.622423720
0.739896710 0.452812480 0.763773740
0.504077220 0.575256390 0.765183740
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
0.611331350 0.232435110 0.563147410
0.079982130 0.016497940 0.618685480
0.772485500 0.861963650 0.697152830
0.147269360 0.271834560 0.673599550
0.108042320 0.618030720 0.656654970
0.813307520 0.519649050 0.766871430
0.538604760 0.571215420 0.803981740
0.369198690 0.663082210 0.705153940
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
0.30259992 0.08956710 0.60928849
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34154545 0.34940549 0.53683410
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31456033 0.59728092 0.61324536
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33937644 0.84222152 0.53851143
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.80991912 0.12437625 0.61776689
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83267986 0.35419557 0.53623429
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81349516 0.66009245 0.65409264
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83453988 0.85679018 0.54551352
0.96371670 0.38993230 0.65075959
0.53990485 0.22355904 0.65317629
0.61089443 0.49462203 0.72119868
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30395360 0.18795067 0.55228909
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35156597 0.44126442 0.59489642
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19255822 0.40587216 0.51424359
0.26188580 0.07320027 0.35651000
0.14973911 0.07360763 0.63695706
0.00855935 0.14764123 0.33634206
0.89619712 0.23265500 0.65838755
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36918377 0.68779859 0.55929699
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37318511 0.94443181 0.59177187
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18079748 0.86996082 0.52005310
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92727256 0.54387074 0.67828991
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78004629 0.20197148 0.55664184
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91599888 0.43047928 0.58624388
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70082389 0.43759768 0.51461795
0.75335638 0.10045113 0.36004603
0.66501686 0.10553317 0.65325296
0.50281236 0.18890641 0.33813977
0.39111188 0.15172294 0.66302423
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82329360 0.71963290 0.58741217
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88034931 0.97916036 0.59478684
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68753791 0.90825857 0.51937636
0.77077209 0.62497623 0.35999568
0.66710078 0.58283008 0.66548898
0.51473769 0.68439684 0.33443513
0.40166344 0.61539926 0.67176906
0.55521166 0.34510528 0.69929197
0.54050978 0.27813615 0.58630582
0.83638446 0.78563873 0.69998901
0.12052157 0.36862407 0.67230079
0.15627408 0.64895942 0.62242372
0.73989671 0.45281248 0.76377374
0.50407722 0.57525639 0.76518374
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
0.61133135 0.23243511 0.56314741
0.07998213 0.01649794 0.61868548
0.77248550 0.86196365 0.69715283
0.14726936 0.27183456 0.67359955
0.10804232 0.61803072 0.65665497
0.81330752 0.51964905 0.76687143
0.53860476 0.57121542 0.80398174
0.36919869 0.66308221 0.70515394
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94863045 0.87277048 14.27421577
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32812816 3.40471890 12.57677751
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06517651 5.82009641 14.36691606
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30699263 8.20687600 12.61607346
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89211108 1.21196198 14.47284501
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11389901 3.45139498 12.56272535
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92695716 6.43215206 15.32387306
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13202364 8.34883769 12.78011618
9.39076391 3.79962511 15.24578743
5.26100563 2.17843082 15.30240511
5.95275081 4.81975534 16.89601189
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96182114 1.83145147 12.93885207
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.42577131 4.29982171 13.93704296
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87634891 3.95494821 12.04753427
2.55189904 0.71328685 8.35220220
1.45910580 0.71725630 14.92242618
0.08340505 1.43866339 7.87971415
8.73283152 2.26706477 15.42449284
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.59744479 6.70212956 13.10303091
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63643513 9.20284577 13.86384200
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76174850 8.47717662 12.18363761
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03564055 5.29965053 15.89075896
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60102066 1.96807473 13.04082690
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92578621 4.19472786 13.73433402
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82905225 4.26409183 12.05630465
7.34094564 0.97882796 8.43504318
6.48013709 1.02834898 15.30420131
4.89956454 1.84076451 7.92183033
3.81111931 1.47843688 15.53311949
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02243629 7.01233326 13.76170435
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57840539 9.54125188 13.93447576
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.69958941 8.85036215 12.16778316
7.51064989 6.08996838 8.43386359
6.50044347 5.67928281 15.59086287
5.01576877 6.66898182 7.83503921
3.91393709 5.99664732 15.73799057
5.41016008 3.36281628 16.38278850
5.26690026 2.71024765 13.73578513
8.14999782 7.65551519 16.39911853
1.17440074 3.59199090 15.75044777
1.52278464 6.32366826 14.58194374
7.20979031 4.41234971 17.89344677
4.91188974 5.60548235 17.92647980
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
5.95700830 2.26492209 13.19323731
0.77937147 0.16076121 14.49436545
7.52734591 8.39924963 16.33267341
1.43503977 2.64884294 15.78087471
1.05279894 6.02228911 15.38390251
7.92512873 5.06362663 17.96601846
5.24833713 5.56610584 18.83542693
3.59759018 6.46128524 16.52012086
--------------------------------------------------------------------------------------------------------
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) : 0.4237096E+04 (-0.2386387E+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 = 46086.04380147
-Hartree energ DENC = -76191.22436573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99663236
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00862371
eigenvalues EBANDS = -1930.77184510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.09551570 eV
energy without entropy = 4237.10413942 energy(sigma->0) = 4237.09839027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4667157E+04 (-0.4568585E+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 = 46086.04380147
-Hartree energ DENC = -76191.22436573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99663236
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01155826
eigenvalues EBANDS = -6597.94939542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.06185265 eV
energy without entropy = -430.07341091 energy(sigma->0) = -430.06570540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129696E+03 (-0.5108246E+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 = 46086.04380147
-Hartree energ DENC = -76191.22436573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99663236
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18327606
eigenvalues EBANDS = -7111.09066693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.03140636 eV
energy without entropy = -943.21468242 energy(sigma->0) = -943.09249838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1216909E+02 (-0.1212429E+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 = 46086.04380147
-Hartree energ DENC = -76191.22436573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99663236
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18677571
eigenvalues EBANDS = -7123.26325938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20049916 eV
energy without entropy = -955.38727487 energy(sigma->0) = -955.26275773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3987205E+00 (-0.3981862E+00)
number of electron 560.0000446 magnetization
augmentation part 51.8891842 magnetization
Broyden mixing:
rms(total) = 0.81255E+01 rms(broyden)= 0.81199E+01
rms(prec ) = 0.84381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -76191.22436573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99663236
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18656896
eigenvalues EBANDS = -7123.66177312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59921965 eV
energy without entropy = -955.78578861 energy(sigma->0) = -955.66140930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1080278E+03 (-0.4716972E+02)
number of electron 560.0000376 magnetization
augmentation part 42.2504790 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -77515.60670026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85850827
PAW double counting = 45900.80567389 -45504.17968256
entropy T*S EENTRO = 0.06265346
eigenvalues EBANDS = -5751.27287419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57144893 eV
energy without entropy = -847.63410239 energy(sigma->0) = -847.59233342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5712428E+00 (-0.1478242E+01)
number of electron 560.0000375 magnetization
augmentation part 41.5652919 magnetization
Broyden mixing:
rms(total) = 0.14765E+01 rms(broyden)= 0.14762E+01
rms(prec ) = 0.15061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
1.2848 1.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -77734.05336328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.01834863
PAW double counting = 65515.06109933 -65118.11864413
entropy T*S EENTRO = 0.09469095
eigenvalues EBANDS = -5543.76331005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00020609 eV
energy without entropy = -847.09489703 energy(sigma->0) = -847.03176973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3343683E+00 (-0.1602876E+00)
number of electron 560.0000378 magnetization
augmentation part 41.7862796 magnetization
Broyden mixing:
rms(total) = 0.60308E+00 rms(broyden)= 0.60300E+00
rms(prec ) = 0.62264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
1.0769 1.0769 2.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -77846.91912855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.06321126
PAW double counting = 75859.18126834 -75462.26597526
entropy T*S EENTRO = 0.04092951
eigenvalues EBANDS = -5434.52711559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66583782 eV
energy without entropy = -846.70676734 energy(sigma->0) = -846.67948099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.7423476E-01 (-0.7413978E-01)
number of electron 560.0000376 magnetization
augmentation part 41.7052062 magnetization
Broyden mixing:
rms(total) = 0.15146E+00 rms(broyden)= 0.15116E+00
rms(prec ) = 0.16674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
2.4747 1.1220 1.1220 0.7893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -77971.86784606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.30056694
PAW double counting = 82825.95231121 -82429.60297219
entropy T*S EENTRO = 0.05575781
eigenvalues EBANDS = -5314.19039323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59160306 eV
energy without entropy = -846.64736087 energy(sigma->0) = -846.61018900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.4143567E-01 (-0.1645045E-01)
number of electron 560.0000378 magnetization
augmentation part 41.6779028 magnetization
Broyden mixing:
rms(total) = 0.15868E+00 rms(broyden)= 0.15804E+00
rms(prec ) = 0.17970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
2.4901 1.1323 1.1323 0.6822 0.4757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -77997.25259504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17997045
PAW double counting = 83171.21379515 -82774.87166623
entropy T*S EENTRO = 0.11571284
eigenvalues EBANDS = -5289.69635703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55016739 eV
energy without entropy = -846.66588023 energy(sigma->0) = -846.58873834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.2799564E-01 (-0.7468955E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6764442 magnetization
Broyden mixing:
rms(total) = 0.10207E+00 rms(broyden)= 0.10138E+00
rms(prec ) = 0.11405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.5394 1.2283 1.0982 0.8436 0.8436 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78001.55754523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27482288
PAW double counting = 83105.29914399 -82708.93189774
entropy T*S EENTRO = 0.13170121
eigenvalues EBANDS = -5285.49936933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52217175 eV
energy without entropy = -846.65387296 energy(sigma->0) = -846.56607215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4363840E-02 (-0.1117250E-01)
number of electron 560.0000377 magnetization
augmentation part 41.6771219 magnetization
Broyden mixing:
rms(total) = 0.78499E-01 rms(broyden)= 0.78091E-01
rms(prec ) = 0.93963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
2.5360 1.5334 0.9807 0.9177 0.6900 0.6900 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78013.57041463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48220615
PAW double counting = 83009.05421505 -82612.63981041
entropy T*S EENTRO = 0.13243165
eigenvalues EBANDS = -5273.73740818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51780791 eV
energy without entropy = -846.65023955 energy(sigma->0) = -846.56195179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) : 0.3788228E-02 (-0.7287555E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6761564 magnetization
Broyden mixing:
rms(total) = 0.74792E-01 rms(broyden)= 0.74335E-01
rms(prec ) = 0.91771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0163
2.5553 1.3805 1.0650 0.8988 0.8988 0.5313 0.5313 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78023.94211375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59022725
PAW double counting = 82806.19923872 -82409.74372018
entropy T*S EENTRO = 0.13848240
eigenvalues EBANDS = -5263.51710656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51401968 eV
energy without entropy = -846.65250207 energy(sigma->0) = -846.56018048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3921
total energy-change (2. order) : 0.2398019E-02 (-0.6031049E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6751201 magnetization
Broyden mixing:
rms(total) = 0.59201E-01 rms(broyden)= 0.58656E-01
rms(prec ) = 0.75149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
2.5696 2.1421 1.0259 1.0259 0.9210 0.5574 0.5574 0.3625 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78028.86848651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62226003
PAW double counting = 82817.07016612 -82420.60984143
entropy T*S EENTRO = 0.13962306
eigenvalues EBANDS = -5258.62631539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51162166 eV
energy without entropy = -846.65124472 energy(sigma->0) = -846.55816268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.4719229E-02 (-0.4976941E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6753377 magnetization
Broyden mixing:
rms(total) = 0.58046E-01 rms(broyden)= 0.57441E-01
rms(prec ) = 0.71326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
2.4493 2.4493 1.0448 1.0448 0.8913 0.8913 0.4570 0.4570 0.2910 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78042.01874405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74723998
PAW double counting = 82545.94830880 -82149.42226283
entropy T*S EENTRO = 0.14225561
eigenvalues EBANDS = -5245.66467241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50690243 eV
energy without entropy = -846.64915804 energy(sigma->0) = -846.55432097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.3992658E-02 (-0.2310427E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6737452 magnetization
Broyden mixing:
rms(total) = 0.29237E-01 rms(broyden)= 0.29078E-01
rms(prec ) = 0.40073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0231
2.4611 2.4611 1.0686 1.0686 1.0388 1.0388 0.5728 0.5728 0.4193 0.2932
0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78050.73475772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78834382
PAW double counting = 82468.44071650 -82071.89503105
entropy T*S EENTRO = 0.14522429
eigenvalues EBANDS = -5237.00837807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50290977 eV
energy without entropy = -846.64813406 energy(sigma->0) = -846.55131787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.3172667E-03 (-0.5281270E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6756621 magnetization
Broyden mixing:
rms(total) = 0.15184E-01 rms(broyden)= 0.15046E-01
rms(prec ) = 0.22140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
2.5918 2.5918 1.1444 1.1444 1.0800 1.0800 0.6842 0.6842 0.4716 0.4716
0.2907 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78059.79990838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81832468
PAW double counting = 82453.74326386 -82057.18096959
entropy T*S EENTRO = 0.14470666
eigenvalues EBANDS = -5227.98961674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50322704 eV
energy without entropy = -846.64793370 energy(sigma->0) = -846.55146259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.1246478E-02 (-0.2068720E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6753820 magnetization
Broyden mixing:
rms(total) = 0.10698E-01 rms(broyden)= 0.10682E-01
rms(prec ) = 0.16622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
2.9359 2.5731 1.2235 1.2235 1.1727 1.1727 0.7249 0.7249 0.5615 0.5069
0.5069 0.2913 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78068.11343568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85957643
PAW double counting = 82434.59387019 -82038.02113989
entropy T*S EENTRO = 0.14655674
eigenvalues EBANDS = -5219.73087376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50447352 eV
energy without entropy = -846.65103025 energy(sigma->0) = -846.55332576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2925169E-02 (-0.1623412E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6750893 magnetization
Broyden mixing:
rms(total) = 0.96942E-02 rms(broyden)= 0.96644E-02
rms(prec ) = 0.12974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1411
3.6683 2.5987 1.9566 1.1005 1.1005 1.0529 0.8678 0.8678 0.6075 0.6075
0.5011 0.5011 0.2542 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78077.63889922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89605641
PAW double counting = 82437.99603125 -82041.41784980
entropy T*S EENTRO = 0.14791243
eigenvalues EBANDS = -5210.25162221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50739868 eV
energy without entropy = -846.65531111 energy(sigma->0) = -846.55670283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3829299E-02 (-0.1267339E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6743480 magnetization
Broyden mixing:
rms(total) = 0.61454E-02 rms(broyden)= 0.60707E-02
rms(prec ) = 0.81390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
4.2265 2.5916 2.2500 1.1340 1.1340 0.9939 0.9939 0.9851 0.7297 0.7297
0.5062 0.5062 0.5148 0.2908 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78086.15719375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91846277
PAW double counting = 82462.01073690 -82065.43438702
entropy T*S EENTRO = 0.14880854
eigenvalues EBANDS = -5201.75862789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51122798 eV
energy without entropy = -846.66003652 energy(sigma->0) = -846.56083083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2287794E-02 (-0.5314526E-04)
number of electron 560.0000376 magnetization
augmentation part 41.6740304 magnetization
Broyden mixing:
rms(total) = 0.57946E-02 rms(broyden)= 0.57863E-02
rms(prec ) = 0.69077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
4.5016 2.5995 2.2978 1.2336 1.2336 0.9953 0.9953 0.9938 0.7489 0.7489
0.5455 0.5455 0.4791 0.4791 0.2909 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78089.93021183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92614663
PAW double counting = 82481.11847304 -82084.54621167
entropy T*S EENTRO = 0.14914716
eigenvalues EBANDS = -5197.99183157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51351578 eV
energy without entropy = -846.66266294 energy(sigma->0) = -846.56323150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.9381111E-03 (-0.8261128E-05)
number of electron 560.0000376 magnetization
augmentation part 41.6738323 magnetization
Broyden mixing:
rms(total) = 0.37319E-02 rms(broyden)= 0.37288E-02
rms(prec ) = 0.45336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2335
4.9313 2.6552 2.3220 1.3000 1.3000 1.1693 1.0937 1.0937 0.8715 0.8715
0.6425 0.6425 0.5280 0.5014 0.5014 0.2909 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78091.18581322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92675761
PAW double counting = 82486.84522692 -82090.27441674
entropy T*S EENTRO = 0.14908393
eigenvalues EBANDS = -5196.73626485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51445389 eV
energy without entropy = -846.66353781 energy(sigma->0) = -846.56414853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.9870418E-03 (-0.8140360E-05)
number of electron 560.0000376 magnetization
augmentation part 41.6738142 magnetization
Broyden mixing:
rms(total) = 0.17900E-02 rms(broyden)= 0.17730E-02
rms(prec ) = 0.22619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
6.0587 2.7675 2.5649 1.5303 1.5303 1.1197 1.1197 0.9264 0.9264 0.7593
0.7593 0.7456 0.5650 0.5650 0.5067 0.5067 0.2909 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78092.40295172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92552991
PAW double counting = 82491.78812958 -82095.21835888
entropy T*S EENTRO = 0.14908547
eigenvalues EBANDS = -5195.51784775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51544093 eV
energy without entropy = -846.66452640 energy(sigma->0) = -846.56513609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.5400400E-03 (-0.3749930E-05)
number of electron 560.0000376 magnetization
augmentation part 41.6738078 magnetization
Broyden mixing:
rms(total) = 0.11151E-02 rms(broyden)= 0.11111E-02
rms(prec ) = 0.13596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
6.6504 2.8978 2.5726 1.6751 1.6751 1.1433 1.1433 0.9666 0.9666 0.8454
0.8454 0.7694 0.2542 0.2909 0.6153 0.6153 0.5030 0.5030 0.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78093.21034496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92543173
PAW double counting = 82496.51312520 -82099.94414657
entropy T*S EENTRO = 0.14894028
eigenvalues EBANDS = -5194.70995911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51598097 eV
energy without entropy = -846.66492125 energy(sigma->0) = -846.56562773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2437698E-03 (-0.1684586E-05)
number of electron 560.0000376 magnetization
augmentation part 41.6737865 magnetization
Broyden mixing:
rms(total) = 0.81887E-03 rms(broyden)= 0.81783E-03
rms(prec ) = 0.99374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
7.0069 2.9335 2.5207 1.9628 1.4376 1.4376 1.0502 1.0502 1.0739 0.9146
0.9146 0.7861 0.7861 0.2542 0.2909 0.5981 0.5981 0.5020 0.5020 0.5234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78093.48672023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92522228
PAW double counting = 82495.12832317 -82098.55927445
entropy T*S EENTRO = 0.14894007
eigenvalues EBANDS = -5194.43368804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51622474 eV
energy without entropy = -846.66516481 energy(sigma->0) = -846.56587143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1307670E-03 (-0.7149230E-06)
number of electron 560.0000376 magnetization
augmentation part 41.6738088 magnetization
Broyden mixing:
rms(total) = 0.55947E-03 rms(broyden)= 0.55684E-03
rms(prec ) = 0.69404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
7.3997 3.2324 2.5356 2.2144 1.5252 1.5252 1.0655 1.0655 1.0652 0.8476
0.8476 0.9193 0.9193 0.8191 0.2542 0.2909 0.6090 0.6090 0.5028 0.5028
0.5241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78093.57415860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92513368
PAW double counting = 82492.14855114 -82095.57916249
entropy T*S EENTRO = 0.14891776
eigenvalues EBANDS = -5194.34660946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51635551 eV
energy without entropy = -846.66527327 energy(sigma->0) = -846.56599476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8132146E-04 (-0.3928966E-06)
number of electron 560.0000376 magnetization
augmentation part 41.6738020 magnetization
Broyden mixing:
rms(total) = 0.35865E-03 rms(broyden)= 0.35814E-03
rms(prec ) = 0.43418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4390
7.6791 3.5194 2.5719 2.3018 2.3018 1.3130 1.3130 1.0748 1.0748 0.9473
0.9473 0.8433 0.8433 0.8173 0.8173 0.2542 0.2909 0.6077 0.6077 0.5026
0.5026 0.5264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78093.59724848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92495021
PAW double counting = 82491.50652990 -82094.93714220
entropy T*S EENTRO = 0.14883490
eigenvalues EBANDS = -5194.32333362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51643683 eV
energy without entropy = -846.66527173 energy(sigma->0) = -846.56604846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3881366E-04 (-0.4924428E-06)
number of electron 560.0000376 magnetization
augmentation part 41.6738129 magnetization
Broyden mixing:
rms(total) = 0.32209E-03 rms(broyden)= 0.31892E-03
rms(prec ) = 0.38552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
7.8005 4.0462 2.5555 2.5555 2.0350 1.3863 1.3863 1.0752 1.0752 1.0345
1.0345 0.8411 0.8411 0.8193 0.8193 0.7919 0.2542 0.2909 0.6074 0.6074
0.5026 0.5026 0.5246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78093.60537833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92492417
PAW double counting = 82491.13918366 -82094.56959292
entropy T*S EENTRO = 0.14876997
eigenvalues EBANDS = -5194.31535466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51647564 eV
energy without entropy = -846.66524561 energy(sigma->0) = -846.56606563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.8846291E-05 (-0.2290114E-06)
number of electron 560.0000376 magnetization
augmentation part 41.6738129 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.04380147
-Hartree energ DENC = -78093.60224034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92493440
PAW double counting = 82490.87522735 -82094.30557351
entropy T*S EENTRO = 0.14875310
eigenvalues EBANDS = -5194.31855795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51648449 eV
energy without entropy = -846.66523759 energy(sigma->0) = -846.56606886
--------------------------------------------------------------------------------------------------------
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 -90.1016 2 -90.1189 3 -90.1525 4 -89.9201 5 -89.9603
6 -90.1093 7 -90.2567 8 -90.0542 9 -90.0704 10 -89.6210
11 -89.9200 12 -90.2303 13 -90.1070 14 -90.0368 15 -90.2308
16 -90.0792 17 -90.9859 18 -89.9238 19 -90.2039 20 -90.0757
21 -90.2649 22 -90.0191 23 -90.0000 24 -90.5147 25 -89.9250
26 -90.3431 27 -90.0879 28 -91.1047 29 -90.6235 30 -90.4550
31 -90.1706 32 -75.4740 33 -76.0862 34 -75.9924 35 -76.0113
36 -76.4668 37 -75.9600 38 -75.9850 39 -75.6305 40 -75.9890
41 -76.1511 42 -76.0095 43 -75.7295 44 -75.9821 45 -76.2307
46 -75.9585 47 -76.4910 48 -75.4563 49 -75.9407 50 -75.9458
51 -75.8835 52 -76.4538 53 -76.0831 54 -76.0036 55 -76.1175
56 -75.9960 57 -76.1076 58 -76.0057 59 -76.1760 60 -75.9448
61 -75.9114 62 -76.3303 63 -75.4623 64 -76.2742 65 -75.9520
66 -76.7228 67 -76.4988 68 -76.2155 69 -75.9480 70 -76.3885
71 -76.0072 72 -76.2056 73 -76.0009 74 -76.3475 75 -76.0237
76 -76.5228 77 -76.0735 78 -76.2039 79 -75.4599 80 -75.8875
81 -75.9313 82 -76.3560 83 -76.5043 84 -75.9974 85 -75.9829
86 -76.7213 87 -76.0177 88 -76.3314 89 -76.0139 90 -76.2686
91 -75.9510 92 -75.9613 93 -75.9671 94 -75.7785 95 -76.2661
96 -76.2886 97 -76.1480 98 -76.1688 99 -75.7270 100 -75.7207
101 -75.9930 102 -38.9530 103 -40.6965 104 -38.9663 105 -40.6762
106 -38.9350 107 -40.7223 108 -38.9531 109 -40.7297 110 -40.2433
111 -40.2190 112 -40.4275 113 -40.0546 114 -39.8270 115 -40.0719
116 -40.2808 117 -40.0619
E-fermi : -2.3054 XC(G=0): -6.1307 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2040 2.00000
2 -21.6904 2.00000
3 -21.6336 2.00000
4 -21.5299 2.00000
5 -21.4949 2.00000
6 -21.3857 2.00000
7 -21.3776 2.00000
8 -21.3462 2.00000
9 -21.3138 2.00000
10 -21.2832 2.00000
11 -21.2729 2.00000
12 -21.2556 2.00000
13 -21.1826 2.00000
14 -21.1069 2.00000
15 -21.0258 2.00000
16 -20.9685 2.00000
17 -20.9317 2.00000
18 -20.9194 2.00000
19 -20.8305 2.00000
20 -20.8218 2.00000
21 -20.7752 2.00000
22 -20.7677 2.00000
23 -20.7481 2.00000
24 -20.6987 2.00000
25 -20.5950 2.00000
26 -20.5240 2.00000
27 -20.4546 2.00000
28 -20.4121 2.00000
29 -20.3538 2.00000
30 -20.3316 2.00000
31 -20.3083 2.00000
32 -20.2801 2.00000
33 -20.2435 2.00000
34 -20.1882 2.00000
35 -20.1808 2.00000
36 -20.1166 2.00000
37 -20.1016 2.00000
38 -20.0765 2.00000
39 -20.0544 2.00000
40 -20.0310 2.00000
41 -19.9940 2.00000
42 -19.9427 2.00000
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45 -19.8845 2.00000
46 -19.8459 2.00000
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50 -19.7511 2.00000
51 -19.7399 2.00000
52 -19.7336 2.00000
53 -19.7100 2.00000
54 -19.6885 2.00000
55 -19.6723 2.00000
56 -19.6688 2.00000
57 -19.6628 2.00000
58 -19.6606 2.00000
59 -19.6401 2.00000
60 -19.6380 2.00000
61 -19.6327 2.00000
62 -19.6206 2.00000
63 -19.6178 2.00000
64 -19.6049 2.00000
65 -19.5863 2.00000
66 -19.5703 2.00000
67 -19.5611 2.00000
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69 -19.5448 2.00000
70 -19.4032 2.00000
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72 -11.1054 2.00000
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74 -10.7707 2.00000
75 -10.7672 2.00000
76 -10.7239 2.00000
77 -10.7048 2.00000
78 -10.6692 2.00000
79 -10.6272 2.00000
80 -10.5086 2.00000
81 -10.3392 2.00000
82 -9.9660 2.00000
83 -9.9503 2.00000
84 -9.8949 2.00000
85 -9.7816 2.00000
86 -9.7702 2.00000
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90 -9.5920 2.00000
91 -9.5604 2.00000
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93 -9.0106 2.00000
94 -8.8996 2.00000
95 -8.8694 2.00000
96 -8.7961 2.00000
97 -8.7421 2.00000
98 -8.7264 2.00000
99 -8.6329 2.00000
100 -8.6083 2.00000
101 -8.5647 2.00000
102 -8.5100 2.00000
103 -8.4267 2.00000
104 -8.3262 2.00000
105 -8.2961 2.00000
106 -8.2443 2.00000
107 -8.1527 2.00000
108 -8.1138 2.00000
109 -8.0246 2.00000
110 -8.0160 2.00000
111 -8.0113 2.00000
112 -7.9859 2.00000
113 -7.9084 2.00000
114 -7.8867 2.00000
115 -7.8778 2.00000
116 -7.8391 2.00000
117 -7.8193 2.00000
118 -7.8021 2.00000
119 -7.7577 2.00000
120 -7.7254 2.00000
121 -7.6986 2.00000
122 -7.6579 2.00000
123 -7.6559 2.00000
124 -7.6105 2.00000
125 -7.5667 2.00000
126 -7.5392 2.00000
127 -7.5172 2.00000
128 -7.4778 2.00000
129 -7.4592 2.00000
130 -7.4285 2.00000
131 -7.4059 2.00000
132 -7.4010 2.00000
133 -7.3451 2.00000
134 -7.3394 2.00000
135 -7.3326 2.00000
136 -7.2506 2.00000
137 -7.2016 2.00000
138 -7.1824 2.00000
139 -6.9803 2.00000
140 -6.9049 2.00000
141 -6.7273 2.00000
142 -6.3655 2.00000
143 -6.0445 2.00000
144 -5.8202 2.00000
145 -5.7372 2.00000
146 -5.6697 2.00000
147 -5.6594 2.00000
148 -5.5802 2.00000
149 -5.5043 2.00000
150 -5.4767 2.00000
151 -5.4342 2.00000
152 -5.4138 2.00000
153 -5.3843 2.00000
154 -5.3492 2.00000
155 -5.3327 2.00000
156 -5.2866 2.00000
157 -5.2777 2.00000
158 -5.2742 2.00000
159 -5.2451 2.00000
160 -5.2161 2.00000
161 -5.2087 2.00000
162 -5.1627 2.00000
163 -5.1386 2.00000
164 -5.1267 2.00000
165 -5.1065 2.00000
166 -5.0955 2.00000
167 -5.0430 2.00000
168 -4.9982 2.00000
169 -4.9611 2.00000
170 -4.9343 2.00000
171 -4.9185 2.00000
172 -4.9063 2.00000
173 -4.8861 2.00000
174 -4.8396 2.00000
175 -4.8269 2.00000
176 -4.8163 2.00000
177 -4.7885 2.00000
178 -4.7621 2.00000
179 -4.7128 2.00000
180 -4.6973 2.00000
181 -4.6750 2.00000
182 -4.6491 2.00000
183 -4.6424 2.00000
184 -4.6210 2.00000
185 -4.5856 2.00000
186 -4.5639 2.00000
187 -4.5525 2.00000
188 -4.5400 2.00000
189 -4.5350 2.00000
190 -4.5177 2.00000
191 -4.4979 2.00000
192 -4.4495 2.00000
193 -4.4315 2.00000
194 -4.4175 2.00000
195 -4.4002 2.00000
196 -4.3926 2.00000
197 -4.3478 2.00000
198 -4.3366 2.00000
199 -4.3256 2.00000
200 -4.2751 2.00000
201 -4.2479 2.00000
202 -4.2132 2.00000
203 -4.1905 2.00000
204 -4.1636 2.00000
205 -4.1468 2.00000
206 -4.1343 2.00000
207 -4.1137 2.00000
208 -4.0808 2.00000
209 -4.0721 2.00000
210 -4.0523 2.00000
211 -4.0462 2.00000
212 -4.0236 2.00000
213 -3.9779 2.00000
214 -3.9158 2.00000
215 -3.8928 2.00000
216 -3.8727 2.00000
217 -3.8527 2.00000
218 -3.8078 2.00000
219 -3.7905 2.00000
220 -3.7746 2.00000
221 -3.7597 2.00000
222 -3.7438 2.00000
223 -3.7213 2.00000
224 -3.6803 2.00000
225 -3.6631 2.00000
226 -3.6313 2.00000
227 -3.6220 2.00000
228 -3.6021 2.00000
229 -3.5837 2.00000
230 -3.5755 2.00000
231 -3.5601 2.00000
232 -3.5549 2.00000
233 -3.5404 2.00000
234 -3.4890 2.00000
235 -3.4856 2.00000
236 -3.4278 2.00000
237 -3.4183 2.00000
238 -3.4077 2.00000
239 -3.3886 2.00000
240 -3.3678 2.00000
241 -3.3624 2.00000
242 -3.3237 2.00000
243 -3.2966 2.00000
244 -3.2814 2.00000
245 -3.2558 2.00000
246 -3.2133 2.00000
247 -3.1887 2.00000
248 -3.1704 2.00000
249 -3.1603 2.00000
250 -3.1511 2.00000
251 -3.1265 2.00000
252 -3.1072 2.00000
253 -3.0809 2.00000
254 -3.0565 2.00000
255 -3.0292 2.00000
256 -3.0075 2.00001
257 -2.9957 2.00001
258 -2.9632 2.00003
259 -2.9611 2.00004
260 -2.9440 2.00006
261 -2.9406 2.00007
262 -2.9020 2.00021
263 -2.8834 2.00034
264 -2.8590 2.00064
265 -2.8545 2.00072
266 -2.7961 2.00284
267 -2.7519 2.00703
268 -2.7255 2.01140
269 -2.7005 2.01729
270 -2.6634 2.02964
271 -2.6558 2.03268
272 -2.5904 2.06163
273 -2.5489 2.07090
274 -2.5385 2.06976
275 -2.5034 2.04814
276 -2.4888 2.02843
277 -2.4584 1.96114
278 -2.4379 1.89222
279 -2.4078 1.75324
280 -2.3959 1.68563
281 2.6789 -0.00000
282 3.1140 0.00000
283 3.6587 0.00000
284 4.0504 0.00000
285 4.3723 0.00000
286 4.3945 0.00000
287 4.4883 0.00000
288 4.5791 0.00000
289 4.6596 0.00000
290 4.8520 0.00000
291 4.9653 0.00000
292 5.0731 0.00000
293 5.1087 0.00000
294 5.2893 0.00000
295 5.2988 0.00000
296 5.3749 0.00000
297 5.3966 0.00000
298 5.4451 0.00000
299 5.5293 0.00000
300 5.5474 0.00000
301 5.5847 0.00000
302 5.7228 0.00000
303 5.7779 0.00000
304 5.8361 0.00000
305 5.8645 0.00000
306 5.9487 0.00000
307 6.0258 0.00000
308 6.1124 0.00000
309 6.1545 0.00000
310 6.2284 0.00000
311 6.2533 0.00000
312 6.2795 0.00000
313 6.3374 0.00000
314 6.3776 0.00000
315 6.4220 0.00000
316 6.4455 0.00000
317 6.4780 0.00000
318 6.4997 0.00000
319 6.5588 0.00000
320 6.5618 0.00000
321 6.6123 0.00000
322 6.6264 0.00000
323 6.6451 0.00000
324 6.7011 0.00000
325 6.7025 0.00000
326 6.7682 0.00000
327 6.7928 0.00000
328 6.8070 0.00000
329 6.8602 0.00000
330 6.8906 0.00000
331 6.9239 0.00000
332 6.9350 0.00000
333 6.9482 0.00000
334 6.9997 0.00000
335 7.0265 0.00000
336 7.0532 0.00000
337 7.0921 0.00000
338 7.1033 0.00000
339 7.1248 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1844 2.00000
2 -21.7320 2.00000
3 -21.5971 2.00000
4 -21.5325 2.00000
5 -21.4614 2.00000
6 -21.4412 2.00000
7 -21.4076 2.00000
8 -21.3391 2.00000
9 -21.2878 2.00000
10 -21.2567 2.00000
11 -21.2317 2.00000
12 -21.1951 2.00000
13 -21.1605 2.00000
14 -21.1420 2.00000
15 -21.1283 2.00000
16 -21.1046 2.00000
17 -21.0395 2.00000
18 -20.9899 2.00000
19 -20.8090 2.00000
20 -20.7714 2.00000
21 -20.7381 2.00000
22 -20.7355 2.00000
23 -20.6697 2.00000
24 -20.6264 2.00000
25 -20.5071 2.00000
26 -20.4872 2.00000
27 -20.4609 2.00000
28 -20.4348 2.00000
29 -20.4226 2.00000
30 -20.3776 2.00000
31 -20.2746 2.00000
32 -20.2415 2.00000
33 -20.1970 2.00000
34 -20.1752 2.00000
35 -20.1552 2.00000
36 -20.1522 2.00000
37 -20.1216 2.00000
38 -20.0652 2.00000
39 -20.0357 2.00000
40 -20.0201 2.00000
41 -19.9718 2.00000
42 -19.9421 2.00000
43 -19.9144 2.00000
44 -19.8963 2.00000
45 -19.8836 2.00000
46 -19.8662 2.00000
47 -19.8406 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57520.48371 57533.29652-68967.92508 27.38657 291.74300 -181.29931
Hartree 67630.54763 67295.33556-56832.32244 37.38314 284.46538 -69.72797
E(xc) -2611.26068 -2609.38308 -2610.93767 0.85649 -0.11347 -0.44818
Local ************************117911.51551 -39.78570 -578.32461 209.23393
n-local -802.54102 -795.21487 -778.62635 -8.67284 -0.93851 -2.93549
augment 337.08044 331.16400 328.68034 -0.48291 0.28056 2.92731
Kinetic 10560.92761 10465.91982 10424.98527 -9.83442 2.98965 44.44101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1519863 -25.3978523 -41.0332307 6.8503269 0.1019997 2.1912986
in kB -10.9130914 -18.2925907 -29.5538413 4.9338907 0.0734644 1.5782645
external PRESSURE = -19.5865078 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.129E+02 0.113E+03 -.344E+03 0.246E+01 -.128E+03 0.325E+03 0.104E+02 0.149E+02 0.187E+02 -.263E-03 0.950E-04 0.863E-04
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.112E-03 -.403E-03 0.354E-03
-.782E+02 -.452E+02 0.115E+03 0.963E+02 0.566E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.635E-03 -.287E-03 0.986E-03
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.346E-03 -.480E-03 0.139E-02
-.622E+02 -.105E+03 -.485E+03 0.709E+02 0.129E+03 0.480E+03 -.869E+01 -.242E+02 0.559E+01 -.399E-04 -.495E-03 0.117E-03
-.444E-01 0.700E+02 0.696E+03 0.462E+00 -.869E+02 -.700E+03 -.324E+00 0.168E+02 0.342E+01 0.530E-03 -.416E-03 0.739E-03
0.103E+02 0.630E+02 -.126E+03 -.146E+02 -.787E+02 0.112E+03 0.534E+01 0.155E+02 0.123E+02 -.135E-03 -.118E-03 0.910E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.545E-03 -.314E-03 0.137E-02
-.472E+01 -.146E+03 -.323E+03 -.239E+01 0.168E+03 0.337E+03 0.709E+01 -.212E+02 -.138E+02 -.257E-03 -.408E-03 0.266E-03
-.309E+02 0.589E+02 0.146E+03 0.361E+02 -.741E+02 -.134E+03 -.528E+01 0.152E+02 -.119E+02 -.102E-02 0.695E-04 0.150E-02
0.184E+02 0.217E+03 -.898E+03 -.245E+02 -.240E+03 0.914E+03 0.609E+01 0.230E+02 -.155E+02 -.607E-04 0.385E-03 -.573E-03
-.149E+02 -.617E+02 0.290E+03 0.183E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.896E+01 -.132E-03 0.522E-04 0.108E-02
0.788E+02 0.122E+03 -.991E+03 -.916E+02 -.125E+03 0.102E+04 0.128E+02 0.247E+01 -.287E+02 0.328E-04 0.391E-03 -.705E-03
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.497E-03 -.231E-03 0.814E-03
0.441E+02 -.578E+02 -.112E+03 -.552E+02 0.700E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 -.209E-03 -.177E-03 0.768E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.627E-03 -.900E-04 0.129E-02
0.627E+01 0.485E+01 -.491E+03 -.701E+01 -.198E+02 0.480E+03 0.753E+00 0.150E+02 0.106E+02 -.249E-03 -.376E-06 0.405E-04
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.154E-03 0.335E-03 0.330E-03
-.610E+02 -.365E+02 0.805E+02 0.761E+02 0.485E+02 -.935E+02 -.151E+02 -.119E+02 0.129E+02 -.659E-03 0.464E-03 0.891E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.307E-03 0.500E-03 0.154E-02
-.103E+03 0.589E+02 -.647E+03 0.121E+03 -.669E+02 0.655E+03 -.178E+02 0.816E+01 -.807E+01 -.269E-03 0.420E-03 -.123E-03
0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.621E-03 0.286E-03 0.492E-03
0.489E+02 0.630E+02 -.183E+03 -.631E+02 -.764E+02 0.167E+03 0.132E+02 0.136E+02 0.173E+02 -.386E-03 0.307E-03 0.712E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.602E-03 0.511E-03 0.120E-02
0.258E+02 0.159E+02 -.390E+03 -.360E+02 -.953E+01 0.402E+03 0.102E+02 -.640E+01 -.122E+02 -.321E-03 0.389E-03 0.165E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.985E-03 -.120E-03 0.155E-02
0.737E+02 -.116E+03 -.650E+03 -.927E+02 0.117E+03 0.631E+03 0.190E+02 -.152E+01 0.193E+02 -.250E-04 -.348E-03 -.191E-03
-.236E+02 -.526E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.372E-03 0.220E-03 0.111E-02
0.274E+02 -.136E+03 -.837E+03 0.258E+01 0.121E+03 0.833E+03 -.299E+02 0.151E+02 0.380E+01 0.213E-04 -.442E-03 -.280E-03
0.703E+02 0.952E+02 -.913E+03 -.786E+02 -.987E+02 0.926E+03 0.834E+01 0.341E+01 -.133E+02 -.600E-04 -.143E-03 -.332E-03
0.506E+01 -.166E+02 -.503E+03 -.256E+02 0.421E+02 0.496E+03 0.206E+02 -.255E+02 0.732E+01 -.128E-03 -.883E-04 -.245E-03
-.854E+02 -.170E+03 -.943E+03 0.115E+03 0.164E+03 0.968E+03 -.297E+02 0.570E+01 -.247E+02 -.147E-03 -.237E-03 -.748E-03
-.110E+03 0.818E+01 -.922E+03 0.132E+03 0.230E+02 0.932E+03 -.222E+02 -.312E+02 -.102E+02 -.397E-04 -.187E-03 -.446E-04
0.769E+02 -.149E+03 -.683E+03 -.898E+02 0.170E+03 0.656E+03 0.129E+02 -.218E+02 0.272E+02 0.180E-03 -.354E-03 -.863E-04
-.109E+03 0.997E+02 -.916E+03 0.105E+03 -.135E+03 0.932E+03 0.463E+01 0.347E+02 -.157E+02 0.138E-03 -.281E-03 -.648E-03
0.159E+03 -.128E+03 -.853E+03 -.191E+03 0.144E+03 0.837E+03 0.327E+02 -.158E+02 0.162E+02 -.201E-03 -.705E-03 -.805E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.741E-04 0.312E-04 -.318E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.612E-07 -.102E-03 -.522E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.107E-03 0.695E-04 0.466E-04
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.319E-04 0.743E-04 -.330E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.457E-04 0.695E-04 0.503E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.121E-04 -.114E-03 -.290E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.628E-04 0.217E-04 0.137E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.115E-04 0.785E-04 -.351E-04
-.295E+02 0.411E+02 -.295E+02 0.349E+02 -.445E+02 0.250E+02 -.537E+01 0.342E+01 0.449E+01 -.931E-04 0.414E-04 0.189E-04
0.459E+02 0.542E+02 -.946E+02 -.517E+02 -.588E+02 0.912E+02 0.579E+01 0.464E+01 0.338E+01 0.390E-04 0.974E-04 -.345E-04
0.503E+02 -.747E+02 -.147E+03 -.555E+02 0.811E+02 0.147E+03 0.519E+01 -.644E+01 0.340E+00 0.371E-04 -.432E-04 -.967E-04
-.258E+02 0.753E+02 -.160E+03 0.282E+02 -.831E+02 0.161E+03 -.235E+01 0.780E+01 -.368E+00 0.495E-05 0.211E-04 -.248E-04
0.234E+02 -.655E+01 -.197E+03 -.275E+02 0.420E+01 0.204E+03 0.409E+01 0.237E+01 -.660E+01 0.152E-03 0.820E-05 -.245E-03
-.770E+02 -.537E+02 -.157E+03 0.834E+02 0.591E+02 0.158E+03 -.629E+01 -.542E+01 -.746E+00 0.145E-03 0.657E-05 -.952E-04
-.109E+02 -.117E+02 -.196E+03 0.137E+02 0.115E+02 0.204E+03 -.271E+01 0.224E+00 -.790E+01 -.392E-04 -.108E-03 -.189E-03
0.441E+02 -.674E+02 -.207E+03 -.467E+02 0.715E+02 0.214E+03 0.257E+01 -.405E+01 -.716E+01 0.705E-05 -.123E-03 -.141E-03
-----------------------------------------------------------------------------------------------
-.947E+02 -.799E+02 0.498E+02 0.426E-13 0.668E-12 0.253E-11 0.948E+02 0.798E+02 -.498E+02 0.184E-04 -.161E-02 0.505E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.047335 0.013543 0.037461
3.58959 1.21708 7.20073 -0.062049 -0.050247 0.023760
2.94863 0.87277 14.27422 -0.008404 0.000178 -0.046627
0.92656 3.88259 3.51145 -0.026231 -0.003057 0.084744
0.85831 3.73111 10.84176 -0.229592 0.297665 -0.682548
3.37277 3.62283 5.36114 0.017961 0.010179 0.072261
3.32813 3.40472 12.57678 -0.053053 -0.022295 0.100490
1.20356 6.15965 8.95365 -0.045999 -0.161439 0.091589
3.64701 6.09212 7.18926 0.034332 0.017075 0.111136
3.06518 5.82010 14.36692 -0.078926 -0.102202 0.087197
1.05408 8.74028 3.43899 0.015312 0.001066 0.093480
0.80825 8.54511 10.86511 0.192062 0.014397 -0.048878
3.45220 8.50379 5.35799 -0.001961 -0.043212 0.092458
3.30699 8.20688 12.61607 0.031198 0.048468 0.016731
6.03615 1.69686 9.06506 0.066173 -0.094077 -0.224288
8.42030 0.97298 7.22532 0.068738 0.001915 -0.003433
7.89211 1.21196 14.47285 0.024433 0.026174 -0.003829
5.76205 3.60490 3.48479 0.012567 0.020873 0.080816
5.79472 4.14746 10.80471 -0.167709 0.895879 -0.308644
8.20043 3.39586 5.38124 0.034302 -0.000037 0.099558
8.11390 3.45139 12.56273 0.015996 0.015901 -0.015187
6.10805 6.62384 9.02796 -0.050961 -0.069215 0.110326
8.48264 5.90085 7.15209 -0.010237 0.030437 0.090131
7.92696 6.43215 15.32387 0.008246 0.014418 -0.035714
5.83325 8.48218 3.46283 -0.000261 0.014410 0.087537
5.69748 9.02149 10.85720 0.316941 -0.654925 0.478666
8.29882 8.29484 5.30974 0.010743 -0.017365 0.126221
8.13202 8.34884 12.78012 0.035394 -0.064654 0.025377
9.39076 3.79963 15.24579 -0.041280 0.002185 0.024811
5.26101 2.17843 15.30241 -0.001606 0.005967 -0.006970
5.95275 4.81976 16.89601 0.019894 0.024814 -0.015723
0.64439 0.17696 2.42622 -0.010924 -0.009193 -0.032783
0.74100 0.30869 10.27768 -0.129475 0.036112 -0.135110
2.88448 2.37469 6.29324 -0.004967 0.040834 -0.020528
2.96182 1.83145 12.93885 0.035843 -0.040616 0.040305
1.45151 2.64674 2.52576 0.006166 0.007624 -0.041885
1.46876 2.72366 9.72716 -0.028254 -0.084920 -0.053651
4.02164 4.79926 6.28100 0.008995 -0.110370 -0.059899
3.42577 4.29982 13.93704 -0.007628 0.028194 -0.001459
4.47974 3.03892 4.31776 0.055762 -0.021729 -0.050944
4.31661 3.68215 11.26569 -0.448457 -0.670575 1.234606
2.11706 4.27240 4.55941 -0.071214 0.018448 -0.054578
1.87635 3.95495 12.04753 0.002537 0.000324 -0.012048
2.55190 0.71329 8.35220 0.040377 0.001502 -0.027952
1.45911 0.71726 14.92243 0.006854 0.009049 -0.021275
0.08341 1.43866 7.87971 -0.018768 0.029747 -0.041715
8.73283 2.26706 15.42449 -0.019664 0.027180 -0.006295
0.44175 5.09899 2.57529 0.004670 -0.002333 -0.019290
0.63773 5.16482 10.10864 -0.231219 0.114275 -0.329617
2.95125 7.26048 6.28911 -0.024304 0.083780 -0.068525
3.59744 6.70213 13.10303 0.050647 0.014722 -0.084433
1.56248 7.45987 2.50371 0.002077 -0.012784 -0.034002
1.35048 7.61258 9.66019 -0.018404 0.099183 0.102291
4.05657 9.69745 6.29069 0.017156 -0.061995 -0.042865
3.63644 9.20285 13.86384 -0.011592 -0.001787 0.017834
4.59099 7.91576 4.35308 0.061880 0.008280 -0.044206
4.23281 8.50859 11.33557 0.376900 0.257173 -0.479126
2.22236 9.13945 4.50719 -0.068757 0.020639 -0.056345
1.76175 8.47718 12.18364 -0.057853 0.015261 -0.055239
2.64685 5.65476 8.40204 0.019913 0.022616 -0.051463
0.22681 6.28753 7.66557 0.011625 0.047783 -0.047073
9.03564 5.29965 15.89076 0.014124 -0.004312 -0.020372
5.38392 9.65427 2.45359 0.028594 -0.019205 -0.028717
5.55520 0.81078 10.34841 0.081217 -0.038104 0.241333
7.91224 1.92803 6.01403 -0.023851 0.062932 -0.027846
7.60102 1.96807 13.04083 -0.010122 -0.027971 0.020460
6.28554 2.33641 2.54176 -0.007009 -0.005883 -0.033747
6.36658 3.19261 9.61539 0.058654 -0.046962 0.203824
8.51294 4.36385 6.64820 -0.006707 -0.108257 -0.089731
8.92579 4.19473 13.73433 -0.007516 0.020349 -0.033508
9.44878 3.23774 4.36018 0.094073 -0.016931 -0.078561
9.16950 3.21020 11.41731 1.065869 -0.314676 -1.698515
6.92645 3.97821 4.56292 -0.072421 0.021459 -0.052243
6.82905 4.26409 12.05630 -0.020900 0.005929 -0.003191
7.34095 0.97883 8.43504 -0.101638 0.033061 0.068046
6.48014 1.02835 15.30420 -0.006281 -0.028382 -0.032412
4.89956 1.84076 7.92183 0.039273 0.016791 0.054700
3.81112 1.47844 15.53312 0.005019 -0.022240 -0.005023
5.34721 4.79373 2.48188 0.013750 0.008851 -0.047439
5.67529 5.67096 10.26805 -0.196010 0.021671 -0.317892
7.99725 6.80777 5.89551 -0.019006 0.076124 -0.069447
8.02244 7.01233 13.76170 0.013409 0.026955 0.007706
6.32564 7.19929 2.52386 0.009369 0.001650 -0.030862
6.26555 8.12359 9.63228 -0.018130 0.116400 -0.056784
8.61515 9.23336 6.60173 0.006360 -0.072746 -0.059802
8.57841 9.54125 13.93448 0.018076 0.069751 -0.019387
9.54610 8.16156 4.28925 0.094459 -0.005209 -0.074018
9.07397 8.10290 11.39116 -1.006023 0.252612 2.079052
7.02883 8.89158 4.49465 -0.085964 0.052691 -0.077004
6.69959 8.85036 12.16778 0.021806 0.019655 0.029605
7.51065 6.08997 8.43386 -0.002215 -0.015379 -0.027570
6.50044 5.67928 15.59086 0.014776 -0.023223 0.033430
5.01577 6.66898 7.83504 -0.034484 0.014882 -0.081897
3.91394 5.99665 15.73799 0.057033 -0.000907 -0.152641
5.41016 3.36282 16.38279 0.041004 -0.043415 -0.025408
5.26690 2.71025 13.73579 0.008918 -0.013171 0.009742
8.15000 7.65552 16.39912 0.015518 -0.014439 -0.007350
1.17440 3.59199 15.75045 0.008210 0.019703 0.006948
1.52278 6.32367 14.58194 -0.006524 -0.011477 -0.014820
7.20979 4.41235 17.89345 0.141063 -0.082381 0.063276
4.91189 5.60548 17.92648 0.018021 -0.025582 -0.113571
0.95210 1.12076 2.52247 -0.001078 -0.003703 0.004983
1.89314 2.93082 1.70904 0.006691 -0.012103 0.018328
0.88183 5.99330 2.57623 -0.000676 -0.007644 0.010388
1.99364 7.70856 1.66965 0.000961 -0.009766 0.033795
5.71907 0.84666 2.54068 0.000922 -0.013209 -0.012729
6.66177 2.60193 1.68657 0.001429 -0.006250 0.023290
5.72170 5.71592 2.54705 0.005334 -0.006470 0.007773
6.71525 7.45201 1.67072 0.007473 -0.012641 0.030249
5.95701 2.26492 13.19324 0.017360 0.039656 -0.005203
0.77937 0.16076 14.49437 -0.012008 -0.004422 -0.010149
7.52735 8.39925 16.33267 0.030408 0.026561 0.028970
1.43504 2.64884 15.78087 0.035978 -0.023856 0.007172
1.05280 6.02229 15.38390 -0.019706 0.023350 -0.040399
7.92513 5.06363 17.96602 0.115953 -0.020043 -0.008104
5.24834 5.56611 18.83543 0.048617 -0.043432 0.111062
3.59759 6.46129 16.52012 -0.110065 0.134119 0.196571
-----------------------------------------------------------------------------------
total drift: 0.032668 -0.032033 0.072711
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5164844887 eV
energy without entropy= -846.6652375895 energy(sigma->0) = -846.56606886
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.111
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.510 2.138
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.160
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.037
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.636 1.033 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.458 2.009
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.504 2.086
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.904
29 0.622 0.953 0.471 2.046
30 0.624 0.969 0.490 2.083
31 0.618 0.941 0.465 2.024
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.998 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.995 0.006 4.240
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.983 0.007 4.231
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.953 0.006 4.199
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.952 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.989 0.010 4.239
95 1.228 3.001 0.004 4.233
96 1.247 2.976 0.011 4.233
97 1.244 2.953 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.244 2.959 0.010 4.214
100 1.244 2.956 0.011 4.211
101 1.247 2.947 0.011 4.206
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.14 239.31 16.11 363.55
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): 1077.247
User time (sec): 865.199
System time (sec): 212.048
Elapsed time (sec): 1077.859
Maximum memory used (kb): 944968.
Average memory used (kb): N/A
Minor page faults: 323787
Major page faults: 0
Voluntary context switches: 24442