./iterations/neb0_image08_iter67_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 20:57:02
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 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 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 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.659 0.654- 92 1.64 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 0.856 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.610 0.495 0.721- 95 1.64 92 1.65 100 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 0.442 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 0.232 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 0.370 0.688 0.560- 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 0.945 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.869 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.927 0.543 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 0.201 0.557- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 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 0.105 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.392 0.151 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 0.719 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 1.69
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 0.582 0.665- 24 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.672- 117 0.98 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 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.64
100 0.739 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.576 0.765- 116 0.98 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 0.612 0.232 0.563- 96 0.98
111 0.080 0.017 0.619- 45 0.98
112 0.772 0.861 0.697- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.109 0.618 0.657- 99 0.98
115 0.812 0.519 0.767- 100 0.97
116 0.538 0.572 0.804- 101 0.98
117 0.369 0.665 0.706- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302792630 0.089745980 0.609337760
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341223770 0.349464910 0.536924720
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314785810 0.597231950 0.613470260
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339660100 0.842287980 0.538534160
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810280180 0.124126320 0.617655670
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832746880 0.354100500 0.536239860
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813352870 0.659443530 0.654013820
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834801030 0.856333510 0.545538570
0.963530790 0.389490890 0.650819580
0.540332310 0.223353330 0.653108710
0.609953540 0.495053290 0.720921170
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303924780 0.188013820 0.552485630
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.352138680 0.441656640 0.594812650
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192510720 0.406088820 0.514220640
0.261885800 0.073200270 0.356510000
0.150048470 0.073745090 0.637012270
0.008559350 0.147641230 0.336342060
0.896464750 0.232215350 0.658273080
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.370213360 0.688077610 0.559516390
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373161940 0.944857450 0.591657450
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180663010 0.869124260 0.519967890
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927415890 0.543432620 0.678274950
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780378060 0.201478860 0.556522560
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916259930 0.430220450 0.586226430
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700847480 0.437530360 0.514634450
0.753356380 0.100451130 0.360046030
0.665413160 0.105069510 0.653168250
0.502812360 0.188906410 0.338139770
0.391708160 0.151099110 0.663074460
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823207600 0.719426250 0.587464290
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880351170 0.978992760 0.594705210
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687647980 0.908240490 0.519447330
0.770772090 0.624976230 0.359995680
0.666982010 0.581697740 0.665088950
0.514737690 0.684396840 0.334435130
0.401875620 0.615016720 0.671987010
0.555379280 0.344876850 0.699295130
0.541039000 0.277776800 0.586244870
0.835613590 0.785144170 0.699843270
0.120547060 0.368220160 0.672249850
0.156637370 0.649018310 0.622549740
0.738619840 0.452464050 0.763533170
0.504048280 0.576439370 0.765200480
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
0.611608180 0.231790970 0.563032880
0.080429290 0.016599910 0.618679430
0.771580510 0.861353990 0.696733040
0.146921260 0.271211580 0.673528950
0.108506120 0.617762420 0.656728440
0.812293020 0.518906190 0.767098090
0.538353940 0.571524270 0.804345920
0.369381050 0.665017420 0.705681580
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
0.30279263 0.08974598 0.60933776
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34122377 0.34946491 0.53692472
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31478581 0.59723195 0.61347026
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33966010 0.84228798 0.53853416
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81028018 0.12412632 0.61765567
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83274688 0.35410050 0.53623986
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81335287 0.65944353 0.65401382
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83480103 0.85633351 0.54553857
0.96353079 0.38949089 0.65081958
0.54033231 0.22335333 0.65310871
0.60995354 0.49505329 0.72092117
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30392478 0.18801382 0.55248563
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35213868 0.44165664 0.59481265
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19251072 0.40608882 0.51422064
0.26188580 0.07320027 0.35651000
0.15004847 0.07374509 0.63701227
0.00855935 0.14764123 0.33634206
0.89646475 0.23221535 0.65827308
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37021336 0.68807761 0.55951639
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37316194 0.94485745 0.59165745
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18066301 0.86912426 0.51996789
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92741589 0.54343262 0.67827495
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78037806 0.20147886 0.55652256
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91625993 0.43022045 0.58622643
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70084748 0.43753036 0.51463445
0.75335638 0.10045113 0.36004603
0.66541316 0.10506951 0.65316825
0.50281236 0.18890641 0.33813977
0.39170816 0.15109911 0.66307446
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82320760 0.71942625 0.58746429
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88035117 0.97899276 0.59470521
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68764798 0.90824049 0.51944733
0.77077209 0.62497623 0.35999568
0.66698201 0.58169774 0.66508895
0.51473769 0.68439684 0.33443513
0.40187562 0.61501672 0.67198701
0.55537928 0.34487685 0.69929513
0.54103900 0.27777680 0.58624487
0.83561359 0.78514417 0.69984327
0.12054706 0.36822016 0.67224985
0.15663737 0.64901831 0.62254974
0.73861984 0.45246405 0.76353317
0.50404828 0.57643937 0.76520048
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
0.61160818 0.23179097 0.56303288
0.08042929 0.01659991 0.61867943
0.77158051 0.86135399 0.69673304
0.14692126 0.27121158 0.67352895
0.10850612 0.61776242 0.65672844
0.81229302 0.51890619 0.76709809
0.53835394 0.57152427 0.80434592
0.36938105 0.66501742 0.70568158
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95050828 0.87451355 14.27537005
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32499361 3.40529791 12.57890052
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06737366 5.81961924 14.37218494
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30975671 8.20752361 12.61660597
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89562936 1.20952658 14.47023939
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11455208 3.45046858 12.56285584
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92557064 6.42582878 15.32202649
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13456837 8.34438775 12.78070305
9.38895235 3.79532387 15.24719286
5.26517093 2.17642632 15.30082186
5.94358248 4.82395767 16.88951048
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96154031 1.83206683 12.94345654
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.43135198 4.30364363 13.93508042
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87588606 3.95705941 12.04699660
2.55189904 0.71328685 8.35220220
1.46212031 0.71859576 14.92371962
0.08340505 1.43866339 7.87971415
8.73543939 2.26278068 15.42181107
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.60747745 6.70484842 13.10817094
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63620936 9.20699335 13.86116141
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76043818 8.46902491 12.18164134
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03703721 5.29538135 15.89040848
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60425354 1.96327449 13.03803245
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92832996 4.19220574 13.73392521
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82928212 4.26343584 12.05669121
7.34094564 0.97882796 8.43504318
6.48399876 1.02383093 15.30221675
4.89956454 1.84076451 7.92183033
3.81692966 1.47235808 15.53429627
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02159828 7.01031960 13.76292540
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57842351 9.53961873 13.93256335
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70066196 8.85018597 12.16944582
7.51064989 6.08996838 8.43386359
6.49928614 5.66824892 15.58149109
5.01576877 6.66898182 7.83503921
3.91600464 5.99291973 15.74309663
5.41179343 3.36059039 16.38286253
5.27205715 2.70674603 13.73435722
8.14248622 7.65069604 16.39570418
1.17464913 3.58805507 15.74925437
1.52632466 6.32424210 14.58489609
7.19734808 4.40895449 17.88781078
4.91160774 5.61700968 17.92687198
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
5.95970582 2.25864538 13.19055414
0.78372874 0.16175484 14.49422371
7.51852740 8.39330891 16.32283871
1.43164777 2.64277242 15.77922071
1.05731836 6.01967470 15.38562374
7.91524312 5.05638797 17.97132858
5.24589306 5.56911537 18.84395882
3.59936715 6.48014255 16.53248224
--------------------------------------------------------------------------------------------------------
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) : 0.4236832E+04 (-0.2386314E+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 = 46097.65957706
-Hartree energ DENC = -76203.77136491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96446375
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00839112
eigenvalues EBANDS = -1930.07267024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.83153094 eV
energy without entropy = 4236.83992206 energy(sigma->0) = 4236.83432798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4666830E+04 (-0.4568101E+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 = 46097.65957706
-Hartree energ DENC = -76203.77136491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96446375
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01151549
eigenvalues EBANDS = -6596.92258480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.99847700 eV
energy without entropy = -430.00999249 energy(sigma->0) = -430.00231550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129912E+03 (-0.5108387E+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 = 46097.65957706
-Hartree energ DENC = -76203.77136491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96446375
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18613566
eigenvalues EBANDS = -7110.08839991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.98967195 eV
energy without entropy = -943.17580761 energy(sigma->0) = -943.05171717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1217269E+02 (-0.1212778E+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 = 46097.65957706
-Hartree energ DENC = -76203.77136491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96446375
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19016149
eigenvalues EBANDS = -7122.26511922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.16236543 eV
energy without entropy = -955.35252692 energy(sigma->0) = -955.22575259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3991291E+00 (-0.3985945E+00)
number of electron 560.0000466 magnetization
augmentation part 51.8836763 magnetization
Broyden mixing:
rms(total) = 0.81259E+01 rms(broyden)= 0.81203E+01
rms(prec ) = 0.84385E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -76203.77136491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96446375
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18987956
eigenvalues EBANDS = -7122.66396639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56149453 eV
energy without entropy = -955.75137409 energy(sigma->0) = -955.62478771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079761E+03 (-0.4714302E+02)
number of electron 560.0000392 magnetization
augmentation part 42.2459687 magnetization
Broyden mixing:
rms(total) = 0.37630E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -77530.41116384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.80503957
PAW double counting = 45902.65135764 -45506.02093327
entropy T*S EENTRO = 0.06483001
eigenvalues EBANDS = -5748.05132213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58544398 eV
energy without entropy = -847.65027398 energy(sigma->0) = -847.60705398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5982288E+00 (-0.1481030E+01)
number of electron 560.0000392 magnetization
augmentation part 41.5612290 magnetization
Broyden mixing:
rms(total) = 0.14794E+01 rms(broyden)= 0.14792E+01
rms(prec ) = 0.15091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
1.2866 1.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -77748.51819716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.95614765
PAW double counting = 65506.94648787 -65109.99701180
entropy T*S EENTRO = 0.09704173
eigenvalues EBANDS = -5540.84843154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98721519 eV
energy without entropy = -847.08425692 energy(sigma->0) = -847.01956243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3238496E+00 (-0.1746180E+00)
number of electron 560.0000396 magnetization
augmentation part 41.7823115 magnetization
Broyden mixing:
rms(total) = 0.60383E+00 rms(broyden)= 0.60375E+00
rms(prec ) = 0.62375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
1.0752 1.0752 2.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -77861.87232236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01648800
PAW double counting = 75927.94378494 -75531.01698855
entropy T*S EENTRO = 0.03580539
eigenvalues EBANDS = -5431.14688101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66336554 eV
energy without entropy = -846.69917094 energy(sigma->0) = -846.67530067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.6517648E-01 (-0.8157599E-01)
number of electron 560.0000393 magnetization
augmentation part 41.7032433 magnetization
Broyden mixing:
rms(total) = 0.15368E+00 rms(broyden)= 0.15343E+00
rms(prec ) = 0.16820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
2.4860 1.1241 1.1241 0.7649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -77984.98323644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12352748
PAW double counting = 82711.50851837 -82315.13857628
entropy T*S EENTRO = 0.03330798
eigenvalues EBANDS = -5312.51847823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59818907 eV
energy without entropy = -846.63149705 energy(sigma->0) = -846.60929173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.4982949E-01 (-0.1582284E-01)
number of electron 560.0000392 magnetization
augmentation part 41.6713173 magnetization
Broyden mixing:
rms(total) = 0.13161E+00 rms(broyden)= 0.13134E+00
rms(prec ) = 0.15017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
2.4930 1.1805 1.1056 0.7397 0.7397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78014.53382549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14147596
PAW double counting = 83245.21584648 -82848.86868430
entropy T*S EENTRO = 0.10148872
eigenvalues EBANDS = -5283.98140900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54835958 eV
energy without entropy = -846.64984830 energy(sigma->0) = -846.58218915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.3776978E-01 (-0.7245682E-02)
number of electron 560.0000394 magnetization
augmentation part 41.6766035 magnetization
Broyden mixing:
rms(total) = 0.92632E-01 rms(broyden)= 0.92293E-01
rms(prec ) = 0.10382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
2.5296 1.2373 1.0929 0.7041 0.7041 0.6100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78017.79661176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23282808
PAW double counting = 83088.64628420 -82692.25629787
entropy T*S EENTRO = 0.13168227
eigenvalues EBANDS = -5280.84522276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51058980 eV
energy without entropy = -846.64227207 energy(sigma->0) = -846.55448389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) : 0.1549799E-02 (-0.9783444E-02)
number of electron 560.0000391 magnetization
augmentation part 41.6706483 magnetization
Broyden mixing:
rms(total) = 0.81402E-01 rms(broyden)= 0.81068E-01
rms(prec ) = 0.94924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.5479 1.4255 1.0518 0.8897 0.8897 0.6940 0.3997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78028.76091075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41100256
PAW double counting = 83039.41021712 -82642.99386357
entropy T*S EENTRO = 0.13846426
eigenvalues EBANDS = -5270.09069767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50904000 eV
energy without entropy = -846.64750426 energy(sigma->0) = -846.55519475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.9845479E-02 (-0.1395741E-02)
number of electron 560.0000393 magnetization
augmentation part 41.6710725 magnetization
Broyden mixing:
rms(total) = 0.56095E-01 rms(broyden)= 0.55588E-01
rms(prec ) = 0.68515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
2.5539 1.4845 0.8419 0.8419 1.0400 0.7611 0.7611 0.3599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78039.18711794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54868636
PAW double counting = 82836.45633396 -82439.99067193
entropy T*S EENTRO = 0.13921198
eigenvalues EBANDS = -5259.84238500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49919452 eV
energy without entropy = -846.63840650 energy(sigma->0) = -846.54559851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.1214412E-02 (-0.4000724E-02)
number of electron 560.0000393 magnetization
augmentation part 41.6693443 magnetization
Broyden mixing:
rms(total) = 0.40399E-01 rms(broyden)= 0.40100E-01
rms(prec ) = 0.51758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
2.5459 2.1849 1.0006 1.0006 0.8366 0.7743 0.7743 0.4463 0.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78046.34272404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59012660
PAW double counting = 82774.49326211 -82378.01046787
entropy T*S EENTRO = 0.14234862
eigenvalues EBANDS = -5252.74727358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49798011 eV
energy without entropy = -846.64032873 energy(sigma->0) = -846.54542965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4103931E-02 (-0.1569243E-02)
number of electron 560.0000393 magnetization
augmentation part 41.6707690 magnetization
Broyden mixing:
rms(total) = 0.32434E-01 rms(broyden)= 0.32220E-01
rms(prec ) = 0.44076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0811
2.5905 2.2039 1.0594 1.0594 0.9775 0.8446 0.8446 0.4505 0.4505 0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78061.34052370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69785214
PAW double counting = 82510.70178143 -82114.15605621
entropy T*S EENTRO = 0.14629877
eigenvalues EBANDS = -5237.91997666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49387617 eV
energy without entropy = -846.64017494 energy(sigma->0) = -846.54264243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.2021122E-03 (-0.1751801E-02)
number of electron 560.0000394 magnetization
augmentation part 41.6712474 magnetization
Broyden mixing:
rms(total) = 0.40956E-01 rms(broyden)= 0.40754E-01
rms(prec ) = 0.50898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0587
2.5878 2.5176 1.0679 1.0679 0.9636 0.9636 0.7196 0.5816 0.5816 0.3391
0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78067.40434788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72928544
PAW double counting = 82487.60853941 -82091.04964500
entropy T*S EENTRO = 0.14562507
eigenvalues EBANDS = -5231.90028338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49407829 eV
energy without entropy = -846.63970336 energy(sigma->0) = -846.54261998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1103588E-02 (-0.7834284E-03)
number of electron 560.0000393 magnetization
augmentation part 41.6709704 magnetization
Broyden mixing:
rms(total) = 0.18105E-01 rms(broyden)= 0.17893E-01
rms(prec ) = 0.24002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0246
2.6562 2.4838 1.1131 1.1131 0.9501 0.9501 0.8378 0.6124 0.6124 0.3540
0.3540 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78076.19461651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77008317
PAW double counting = 82431.16632651 -82034.58983708
entropy T*S EENTRO = 0.14812391
eigenvalues EBANDS = -5223.16980274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49297470 eV
energy without entropy = -846.64109861 energy(sigma->0) = -846.54234934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1093514E-02 (-0.2822638E-03)
number of electron 560.0000393 magnetization
augmentation part 41.6710546 magnetization
Broyden mixing:
rms(total) = 0.11403E-01 rms(broyden)= 0.11334E-01
rms(prec ) = 0.16950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
2.7989 2.5678 1.1834 1.1834 1.1389 1.1389 0.8467 0.8467 0.5267 0.5267
0.4674 0.3635 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78081.82925221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79144197
PAW double counting = 82440.93239721 -82044.35174847
entropy T*S EENTRO = 0.14809018
eigenvalues EBANDS = -5217.56174494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49406821 eV
energy without entropy = -846.64215839 energy(sigma->0) = -846.54343160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3170454E-02 (-0.2172719E-03)
number of electron 560.0000393 magnetization
augmentation part 41.6699652 magnetization
Broyden mixing:
rms(total) = 0.12356E-01 rms(broyden)= 0.12285E-01
rms(prec ) = 0.15767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
3.5235 2.5789 1.8867 1.1255 1.1255 1.1127 0.9003 0.9003 0.7181 0.5582
0.5582 0.4828 0.3586 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78091.98194322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82940817
PAW double counting = 82452.72034002 -82056.13423405
entropy T*S EENTRO = 0.15000768
eigenvalues EBANDS = -5207.45756532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49723867 eV
energy without entropy = -846.64724635 energy(sigma->0) = -846.54724123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4068844E-02 (-0.1701001E-03)
number of electron 560.0000393 magnetization
augmentation part 41.6699428 magnetization
Broyden mixing:
rms(total) = 0.64930E-02 rms(broyden)= 0.64593E-02
rms(prec ) = 0.86319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
4.4008 2.6125 2.2770 1.0641 1.0641 0.8953 0.8953 1.0436 1.0436 0.9612
0.5414 0.5414 0.4476 0.3601 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78100.65685889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85485116
PAW double counting = 82478.71749347 -82082.13040984
entropy T*S EENTRO = 0.15059533
eigenvalues EBANDS = -5198.81372680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50130751 eV
energy without entropy = -846.65190284 energy(sigma->0) = -846.55150595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2212645E-02 (-0.5586021E-04)
number of electron 560.0000393 magnetization
augmentation part 41.6694696 magnetization
Broyden mixing:
rms(total) = 0.44019E-02 rms(broyden)= 0.43813E-02
rms(prec ) = 0.52686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
4.8692 2.6197 2.3780 1.1802 1.1802 1.0605 1.0605 0.8904 0.8904 0.8690
0.5478 0.5478 0.5947 0.4559 0.3596 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78104.28131751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86118174
PAW double counting = 82495.15864022 -82098.57582061
entropy T*S EENTRO = 0.15046723
eigenvalues EBANDS = -5195.19341928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50352016 eV
energy without entropy = -846.65398739 energy(sigma->0) = -846.55367590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1018661E-02 (-0.1776692E-04)
number of electron 560.0000393 magnetization
augmentation part 41.6693945 magnetization
Broyden mixing:
rms(total) = 0.35991E-02 rms(broyden)= 0.35895E-02
rms(prec ) = 0.43501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
5.1554 2.6471 2.3454 1.2802 1.2802 1.0688 1.0688 0.8980 0.8980 0.7401
0.7401 0.7117 0.5460 0.5460 0.4543 0.3597 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78105.77300951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86224690
PAW double counting = 82500.49860949 -82103.91738505
entropy T*S EENTRO = 0.15052259
eigenvalues EBANDS = -5193.70227129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50453882 eV
energy without entropy = -846.65506141 energy(sigma->0) = -846.55471301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.6071604E-03 (-0.5922953E-05)
number of electron 560.0000393 magnetization
augmentation part 41.6693964 magnetization
Broyden mixing:
rms(total) = 0.24232E-02 rms(broyden)= 0.24192E-02
rms(prec ) = 0.30124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
5.7424 2.6792 2.2302 1.5931 1.0494 1.0494 1.1539 1.1539 0.8950 0.8950
0.8705 0.8705 0.5456 0.5456 0.5951 0.4522 0.3597 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78106.45935623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86164283
PAW double counting = 82500.12871122 -82103.54811728
entropy T*S EENTRO = 0.15054111
eigenvalues EBANDS = -5193.01531567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50514598 eV
energy without entropy = -846.65568708 energy(sigma->0) = -846.55532635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.6216793E-03 (-0.5064183E-05)
number of electron 560.0000393 magnetization
augmentation part 41.6694076 magnetization
Broyden mixing:
rms(total) = 0.18244E-02 rms(broyden)= 0.18097E-02
rms(prec ) = 0.23289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
6.4741 2.7842 2.5465 1.6476 1.6476 0.9268 0.9268 1.0549 1.0549 0.9500
0.9500 0.7575 0.7575 0.5425 0.5425 0.5596 0.4524 0.3597 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78107.14247929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86137349
PAW double counting = 82500.01290221 -82103.43284004
entropy T*S EENTRO = 0.15048601
eigenvalues EBANDS = -5192.33195809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50576766 eV
energy without entropy = -846.65625367 energy(sigma->0) = -846.55592966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3727965E-03 (-0.4067131E-05)
number of electron 560.0000393 magnetization
augmentation part 41.6693192 magnetization
Broyden mixing:
rms(total) = 0.99252E-03 rms(broyden)= 0.98188E-03
rms(prec ) = 0.11549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
6.7865 3.0989 2.5943 1.9482 1.4561 1.1188 1.1188 0.9350 0.9350 0.9595
0.9595 0.7948 0.7948 0.6807 0.5465 0.5465 0.5337 0.4501 0.3597 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78107.60350595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86083758
PAW double counting = 82503.64535239 -82107.06610379
entropy T*S EENTRO = 0.15033608
eigenvalues EBANDS = -5191.86980481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50614045 eV
energy without entropy = -846.65647653 energy(sigma->0) = -846.55625248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1479065E-03 (-0.1978421E-05)
number of electron 560.0000393 magnetization
augmentation part 41.6693630 magnetization
Broyden mixing:
rms(total) = 0.91631E-03 rms(broyden)= 0.91341E-03
rms(prec ) = 0.11560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
6.8805 3.1096 2.5637 1.7233 1.7233 1.0852 1.0852 1.1351 1.1351 0.8961
0.8961 0.7544 0.7544 0.7306 0.7306 0.5424 0.5424 0.5433 0.4518 0.3597
0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78107.74231612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86012153
PAW double counting = 82502.78866876 -82106.20938727
entropy T*S EENTRO = 0.15031020
eigenvalues EBANDS = -5191.73043351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50628836 eV
energy without entropy = -846.65659856 energy(sigma->0) = -846.55639176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4097997E-04 (-0.4869834E-06)
number of electron 560.0000393 magnetization
augmentation part 41.6693546 magnetization
Broyden mixing:
rms(total) = 0.66986E-03 rms(broyden)= 0.66966E-03
rms(prec ) = 0.85348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
7.1074 3.0698 2.5661 1.7634 1.7634 1.2127 1.2127 1.2971 1.0621 0.8820
0.8820 0.9244 0.9244 0.8223 0.8223 0.6650 0.5447 0.5447 0.5401 0.4511
0.3597 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78107.76030054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86029537
PAW double counting = 82501.84795439 -82105.26863908
entropy T*S EENTRO = 0.15031295
eigenvalues EBANDS = -5191.71270048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50632934 eV
energy without entropy = -846.65664229 energy(sigma->0) = -846.55643366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.6220763E-04 (-0.3555740E-06)
number of electron 560.0000393 magnetization
augmentation part 41.6693480 magnetization
Broyden mixing:
rms(total) = 0.33543E-03 rms(broyden)= 0.33390E-03
rms(prec ) = 0.43391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
7.6931 3.5711 2.5900 2.2529 1.5857 1.5857 1.1018 1.1018 0.9002 0.9002
1.0412 1.0412 1.0133 0.7973 0.7973 0.7620 0.7620 0.5442 0.5442 0.5391
0.4513 0.3597 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78107.81142726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86046952
PAW double counting = 82500.21312623 -82103.63351293
entropy T*S EENTRO = 0.15031309
eigenvalues EBANDS = -5191.66210825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50639155 eV
energy without entropy = -846.65670464 energy(sigma->0) = -846.55649591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3914581E-04 (-0.2044239E-06)
number of electron 560.0000393 magnetization
augmentation part 41.6693566 magnetization
Broyden mixing:
rms(total) = 0.23761E-03 rms(broyden)= 0.23558E-03
rms(prec ) = 0.27686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
7.8543 3.7589 2.4841 2.3620 2.1686 1.3767 1.3767 1.0587 1.0587 1.1315
1.1315 1.0471 0.9006 0.9006 0.8027 0.8027 0.7526 0.7526 0.5442 0.5442
0.3597 0.4513 0.5396 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78107.84482686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86037183
PAW double counting = 82499.79799299 -82103.21827856
entropy T*S EENTRO = 0.15028097
eigenvalues EBANDS = -5191.62871911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50643069 eV
energy without entropy = -846.65671166 energy(sigma->0) = -846.55652435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1282422E-04 (-0.2567489E-06)
number of electron 560.0000393 magnetization
augmentation part 41.6693520 magnetization
Broyden mixing:
rms(total) = 0.20940E-03 rms(broyden)= 0.20826E-03
rms(prec ) = 0.24400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
8.0356 4.3306 2.5599 2.5599 1.9558 1.2379 1.2379 1.2775 1.0940 1.0940
1.1273 1.1273 0.8962 0.8962 0.7932 0.7932 0.8047 0.8047 0.7032 0.5442
0.5442 0.3597 0.4513 0.5398 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78107.84568252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86047803
PAW double counting = 82499.75913175 -82103.17926516
entropy T*S EENTRO = 0.15023787
eigenvalues EBANDS = -5191.62809155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50644352 eV
energy without entropy = -846.65668139 energy(sigma->0) = -846.55652281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3858477E-05 (-0.8262097E-07)
number of electron 560.0000393 magnetization
augmentation part 41.6693520 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.65957706
-Hartree energ DENC = -78107.83691746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86047641
PAW double counting = 82499.60839191 -82103.02849284
entropy T*S EENTRO = 0.15021556
eigenvalues EBANDS = -5191.63686901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50644737 eV
energy without entropy = -846.65666293 energy(sigma->0) = -846.55651923
--------------------------------------------------------------------------------------------------------
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 -90.0973 2 -90.1139 3 -90.1344 4 -89.9214 5 -89.9552
6 -90.1074 7 -90.2558 8 -90.0485 9 -90.0656 10 -89.6208
11 -89.9210 12 -90.2159 13 -90.1048 14 -90.0257 15 -90.2213
16 -90.0758 17 -90.9623 18 -89.9249 19 -90.1862 20 -90.0764
21 -90.2548 22 -90.0101 23 -89.9994 24 -90.5220 25 -89.9261
26 -90.3321 27 -90.0879 28 -91.0917 29 -90.6187 30 -90.4433
31 -90.1803 32 -75.4756 33 -76.0823 34 -75.9887 35 -76.0232
36 -76.4687 37 -75.9551 38 -75.9814 39 -75.6255 40 -75.9887
41 -76.1206 42 -76.0096 43 -75.7331 44 -75.9771 45 -76.2340
46 -75.9546 47 -76.5017 48 -75.4578 49 -75.9345 50 -75.9413
51 -75.8514 52 -76.4557 53 -76.0712 54 -75.9995 55 -76.1141
56 -75.9956 57 -76.1017 58 -76.0054 59 -76.1591 60 -75.9410
61 -75.9130 62 -76.3341 63 -75.4643 64 -76.2633 65 -75.9509
66 -76.7039 67 -76.5009 68 -76.2021 69 -75.9503 70 -76.3813
71 -76.0087 72 -76.1958 73 -76.0020 74 -76.3302 75 -76.0165
76 -76.4984 77 -76.0658 78 -76.1897 79 -75.4617 80 -75.8728
81 -75.9310 82 -76.3607 83 -76.5064 84 -75.9859 85 -75.9819
86 -76.7053 87 -76.0186 88 -76.3233 89 -76.0146 90 -76.2325
91 -75.9479 92 -75.9816 93 -75.9599 94 -75.8053 95 -76.2531
96 -76.2688 97 -76.1533 98 -76.1578 99 -75.7243 100 -75.7292
101 -76.0081 102 -38.9547 103 -40.6987 104 -38.9680 105 -40.6785
106 -38.9369 107 -40.7246 108 -38.9549 109 -40.7322 110 -40.2245
111 -40.2253 112 -40.4248 113 -40.0331 114 -39.8325 115 -40.0766
116 -40.2045 117 -39.8869
E-fermi : -2.3064 XC(G=0): -6.1300 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1927 2.00000
2 -21.6836 2.00000
3 -21.6257 2.00000
4 -21.5236 2.00000
5 -21.4895 2.00000
6 -21.3768 2.00000
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239 -3.3843 2.00000
240 -3.3654 2.00000
241 -3.3602 2.00000
242 -3.3183 2.00000
243 -3.2958 2.00000
244 -3.2778 2.00000
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248 -3.1662 2.00000
249 -3.1556 2.00000
250 -3.1489 2.00000
251 -3.1220 2.00000
252 -3.1053 2.00000
253 -3.0803 2.00000
254 -3.0529 2.00000
255 -3.0260 2.00000
256 -3.0028 2.00001
257 -2.9929 2.00001
258 -2.9612 2.00004
259 -2.9592 2.00004
260 -2.9392 2.00007
261 -2.9351 2.00008
262 -2.9019 2.00021
263 -2.8811 2.00037
264 -2.8569 2.00070
265 -2.8486 2.00086
266 -2.8002 2.00265
267 -2.7503 2.00738
268 -2.7225 2.01222
269 -2.6959 2.01887
270 -2.6586 2.03193
271 -2.6524 2.03451
272 -2.5901 2.06213
273 -2.5495 2.07089
274 -2.5374 2.06929
275 -2.5006 2.04377
276 -2.4855 2.02132
277 -2.4590 1.96015
278 -2.4423 1.90522
279 -2.4080 1.74937
280 -2.3963 1.68256
281 2.6837 -0.00000
282 3.1124 0.00000
283 3.6536 0.00000
284 4.0428 0.00000
285 4.3690 0.00000
286 4.3909 0.00000
287 4.4872 0.00000
288 4.5766 0.00000
289 4.6597 0.00000
290 4.8439 0.00000
291 4.9668 0.00000
292 5.0605 0.00000
293 5.1038 0.00000
294 5.2847 0.00000
295 5.2987 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57528.06704 57553.67798-68984.27418 24.29716 294.37118 -180.16961
Hartree 67643.32773 67314.06134-56849.58562 35.77807 286.66523 -69.51590
E(xc) -2611.19236 -2609.31147 -2610.87675 0.84974 -0.11438 -0.43667
Local ************************117944.38631 -35.08747 -583.36334 208.28595
n-local -802.54924 -794.82035 -778.19145 -8.75565 -0.82987 -3.04341
augment 337.08373 331.09585 328.67403 -0.47234 0.28193 2.91935
Kinetic 10561.09818 10464.96324 10424.71779 -9.49772 2.87442 44.29048
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3584818 -25.4410064 -41.5526919 7.1117961 -0.1148286 2.3301946
in kB -11.0618181 -18.3236721 -29.9279788 5.1222117 -0.0827043 1.6783031
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.515E-03 0.237E-03 0.278E-03
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-.104E+02 -.110E+02 -.195E+03 0.130E+02 0.107E+02 0.203E+03 -.260E+01 0.283E+00 -.770E+01 -.125E-03 0.751E-05 0.240E-03
0.432E+02 -.677E+02 -.205E+03 -.454E+02 0.713E+02 0.211E+03 0.236E+01 -.392E+01 -.669E+01 -.122E-03 0.108E-03 0.906E-04
-----------------------------------------------------------------------------------------------
-.926E+02 -.805E+02 0.492E+02 0.512E-12 0.568E-13 0.298E-11 0.927E+02 0.805E+02 -.491E+02 -.297E-03 -.220E-02 -.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.046109 0.014371 0.037534
3.58959 1.21708 7.20073 -0.058546 -0.049127 0.028161
2.95051 0.87451 14.27537 0.007638 -0.021780 0.012550
0.92656 3.88259 3.51145 -0.024564 -0.002435 0.086591
0.85831 3.73111 10.84176 -0.249896 0.298443 -0.697399
3.37277 3.62283 5.36114 0.018882 0.009727 0.078287
3.32499 3.40530 12.57890 0.033578 0.012852 0.013024
1.20356 6.15965 8.95365 -0.041204 -0.153129 0.104528
3.64701 6.09212 7.18926 0.038296 0.019137 0.114304
3.06737 5.81962 14.37218 -0.034614 -0.014749 -0.088396
1.05408 8.74028 3.43899 0.016640 0.001546 0.096095
0.80825 8.54511 10.86511 0.180291 -0.007039 -0.076718
3.45220 8.50379 5.35799 -0.001673 -0.043840 0.099352
3.30976 8.20752 12.61661 -0.061740 -0.010989 0.018724
6.03615 1.69686 9.06506 0.065411 -0.089157 -0.216012
8.42030 0.97298 7.22532 0.066130 0.002952 0.005107
7.89563 1.20953 14.47024 -0.043917 -0.008217 -0.006091
5.76205 3.60490 3.48479 0.010909 0.020435 0.083710
5.79472 4.14746 10.80471 -0.180203 0.889096 -0.284976
8.20043 3.39586 5.38124 0.033090 -0.003632 0.100361
8.11455 3.45047 12.56286 -0.027723 -0.019970 -0.014133
6.10805 6.62384 9.02796 -0.057594 -0.068847 0.123106
8.48264 5.90085 7.15209 -0.015293 0.032960 0.094617
7.92557 6.42583 15.32203 0.014316 0.000243 -0.036532
5.83325 8.48218 3.46283 -0.001669 0.014052 0.090703
5.69748 9.02149 10.85720 0.366003 -0.662262 0.522720
8.29882 8.29484 5.30974 0.010679 -0.017008 0.129408
8.13457 8.34439 12.78070 -0.053603 0.015692 -0.008095
9.38895 3.79532 15.24719 0.032322 0.029239 -0.020747
5.26517 2.17643 15.30082 0.010015 -0.029426 0.013548
5.94358 4.82396 16.88951 -0.012345 -0.039340 0.058167
0.64439 0.17696 2.42622 -0.011099 -0.008997 -0.033795
0.74100 0.30869 10.27768 -0.126281 0.034264 -0.128182
2.88448 2.37469 6.29324 -0.005804 0.042355 -0.023090
2.96154 1.83207 12.94346 0.029962 0.048770 -0.034776
1.45151 2.64674 2.52576 0.005994 0.007298 -0.042637
1.46876 2.72366 9.72716 -0.027245 -0.085281 -0.050278
4.02164 4.79926 6.28100 0.008237 -0.112174 -0.062304
3.43135 4.30364 13.93508 -0.015464 -0.023440 0.023917
4.47974 3.03892 4.31776 0.057351 -0.021578 -0.053227
4.31661 3.68215 11.26569 -0.495509 -0.688859 1.283670
2.11706 4.27240 4.55941 -0.073206 0.018766 -0.056905
1.87589 3.95706 12.04700 0.006620 -0.010763 0.013756
2.55190 0.71329 8.35220 0.039332 0.001667 -0.028384
1.46212 0.71860 14.92372 -0.027646 0.001287 -0.002102
0.08341 1.43866 7.87971 -0.018902 0.029450 -0.043615
8.73544 2.26278 15.42181 -0.017696 0.033020 0.030594
0.44175 5.09899 2.57529 0.004467 -0.002135 -0.020145
0.63773 5.16482 10.10864 -0.232557 0.115047 -0.335075
2.95125 7.26048 6.28911 -0.025093 0.084804 -0.071090
3.60748 6.70485 13.10817 -0.012495 -0.006485 -0.001108
1.56248 7.45987 2.50371 0.001979 -0.013112 -0.035012
1.35048 7.61258 9.66019 -0.023184 0.091494 0.078609
4.05657 9.69745 6.29069 0.016651 -0.063308 -0.045470
3.63621 9.20699 13.86116 0.004183 -0.054746 0.009729
4.59099 7.91576 4.35308 0.063663 0.008275 -0.046805
4.23281 8.50859 11.33557 0.394947 0.272482 -0.513031
2.22236 9.13945 4.50719 -0.070620 0.020965 -0.058987
1.76044 8.46902 12.18164 0.060495 0.025173 0.024484
2.64685 5.65476 8.40204 0.018690 0.021701 -0.054111
0.22681 6.28753 7.66557 0.009455 0.046567 -0.052394
9.03704 5.29538 15.89041 -0.038440 0.038493 0.001336
5.38392 9.65427 2.45359 0.028668 -0.018858 -0.030134
5.55520 0.81078 10.34841 0.079814 -0.039788 0.240935
7.91224 1.92803 6.01403 -0.023653 0.065275 -0.030821
7.60425 1.96327 13.03803 0.003103 0.049034 -0.004731
6.28554 2.33641 2.54176 -0.006726 -0.006089 -0.034587
6.36658 3.19261 9.61539 0.061863 -0.050350 0.197590
8.51294 4.36385 6.64820 -0.005443 -0.108397 -0.090101
8.92833 4.19221 13.73393 -0.018688 0.017685 -0.005280
9.44878 3.23774 4.36018 0.094162 -0.016484 -0.078768
9.16950 3.21020 11.41731 1.090231 -0.313297 -1.723633
6.92645 3.97821 4.56292 -0.071865 0.021925 -0.053054
6.82928 4.26344 12.05669 -0.004696 -0.003113 -0.000168
7.34095 0.97883 8.43504 -0.098039 0.032002 0.063233
6.48400 1.02383 15.30222 -0.023988 0.009399 -0.020782
4.89956 1.84076 7.92183 0.036613 0.015704 0.050884
3.81693 1.47236 15.53430 0.014953 0.015317 -0.000824
5.34721 4.79373 2.48188 0.013960 0.009290 -0.048784
5.67529 5.67096 10.26805 -0.190864 0.024714 -0.322055
7.99725 6.80777 5.89551 -0.018406 0.076089 -0.070828
8.02160 7.01032 13.76293 0.029044 0.001968 -0.020394
6.32564 7.19929 2.52386 0.009598 0.001326 -0.031858
6.26555 8.12359 9.63228 -0.018582 0.115357 -0.059951
8.61515 9.23336 6.60173 0.006690 -0.074750 -0.062556
8.57842 9.53962 13.93256 0.073309 0.013182 -0.014332
9.54610 8.16156 4.28925 0.094712 -0.005195 -0.074999
9.07397 8.10290 11.39116 -0.998135 0.235157 2.064231
7.02883 8.89158 4.49465 -0.086014 0.052898 -0.078337
6.70066 8.85019 12.16945 0.020058 -0.002001 -0.000764
7.51065 6.08997 8.43386 0.004728 -0.016784 -0.033797
6.49929 5.66825 15.58149 0.049200 0.053645 -0.003072
5.01577 6.66898 7.83504 -0.036204 0.014192 -0.085857
3.91600 5.99292 15.74310 -0.161883 0.379518 0.560598
5.41179 3.36059 16.38286 -0.011415 -0.054332 -0.053190
5.27206 2.70675 13.73436 -0.006531 -0.008496 0.018633
8.14249 7.65070 16.39570 -0.003417 -0.003235 0.017476
1.17465 3.58806 15.74925 -0.001325 -0.022311 0.007716
1.52632 6.32424 14.58490 -0.007091 -0.003325 -0.017167
7.19735 4.40895 17.88781 0.213992 -0.065978 0.101155
4.91161 5.61701 17.92687 0.130599 -0.043977 0.182057
0.95210 1.12076 2.52247 -0.001011 -0.003769 0.005259
1.89314 2.93082 1.70904 0.006714 -0.012025 0.018695
0.88183 5.99330 2.57623 -0.000620 -0.007701 0.010663
1.99364 7.70856 1.66965 0.001000 -0.009631 0.034214
5.71907 0.84666 2.54068 0.000932 -0.013082 -0.012443
6.66177 2.60193 1.68657 0.001496 -0.006212 0.023631
5.72170 5.71592 2.54705 0.005295 -0.006461 0.008097
6.71525 7.45201 1.67072 0.007593 -0.012498 0.030611
5.95971 2.25865 13.19055 0.007250 0.041793 0.004579
0.78373 0.16175 14.49422 -0.020346 -0.005688 -0.007551
7.51853 8.39331 16.32284 0.044175 0.020000 0.033187
1.43165 2.64277 15.77922 0.028627 0.016313 0.006258
1.05732 6.01967 15.38562 -0.041496 0.017804 -0.027510
7.91524 5.05639 17.97133 0.098345 -0.019420 -0.009540
5.24589 5.56912 18.84396 -0.048001 -0.041700 -0.235253
3.59937 6.48014 16.53248 0.153427 -0.275439 -0.471647
-----------------------------------------------------------------------------------
total drift: 0.030589 -0.036892 0.072068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5064473744 eV
energy without entropy= -846.6566629324 energy(sigma->0) = -846.55651923
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.985 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.995 0.510 2.137
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.158
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.130
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.933 0.458 2.009
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.904
29 0.622 0.953 0.472 2.047
30 0.623 0.968 0.489 2.081
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 2.973 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 3.000 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.239 3.005 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 2.960 0.006 4.202
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 2.992 0.006 4.237
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 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
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 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.952 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 2.963 0.004 4.195
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 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.197
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.240 2.979 0.010 4.229
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 2.956 0.011 4.213
99 1.244 2.960 0.010 4.215
100 1.244 2.956 0.011 4.211
101 1.248 2.942 0.011 4.201
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 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.153 0.006 0.000 0.159
117 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 108.13 239.30 16.11 363.54
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): 1090.260
User time (sec): 877.223
System time (sec): 213.038
Elapsed time (sec): 1090.708
Maximum memory used (kb): 951028.
Average memory used (kb): N/A
Minor page faults: 320126
Major page faults: 0
Voluntary context switches: 25968