./iterations/neb0_image08_iter19_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 01:44:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.351 0.538- 43 1.64 39 1.64 35 1.66 41 1.68
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.599 0.616- 39 1.62 99 1.63 51 1.63 94 1.65
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 88 1.63 59 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.656 0.653- 97 1.65 92 1.65 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.544 0.219 0.653- 95 1.63 78 1.63 96 1.66 76 1.69
31 0.602 0.500 0.721- 101 1.63 95 1.66 100 1.68 92 1.69
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.188 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.443 0.596- 10 1.62 7 1.64
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.68
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.562- 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 0.943 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.931 0.543 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.69
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.827 0.719 0.586- 28 1.66 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 0.886 0.979 0.593- 17 1.66 28 1.71
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.575 0.662- 24 1.65 31 1.69
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.399 0.620 0.677- 117 0.96 10 1.65
95 0.560 0.343 0.699- 30 1.63 31 1.66
96 0.544 0.275 0.586- 110 0.98 30 1.66
97 0.831 0.782 0.699- 112 0.97 24 1.65
98 0.121 0.365 0.672- 113 0.98 29 1.63
99 0.161 0.649 0.623- 114 0.97 10 1.63
100 0.733 0.450 0.762- 115 0.97 31 1.68
101 0.509 0.583 0.767- 116 0.96 31 1.63
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.111 0.616 0.656- 99 0.97
115 0.811 0.511 0.768- 100 0.97
116 0.534 0.573 0.807- 101 0.96
117 0.370 0.677 0.708- 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
0.303798730 0.089073720 0.609182670
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341731730 0.351058950 0.537874790
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.319267110 0.598535520 0.615731910
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340797360 0.839963280 0.538978950
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812946790 0.122104780 0.616725590
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832764500 0.353566360 0.536181400
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813758920 0.655775640 0.652610210
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.836010760 0.856388670 0.545114490
0.964360030 0.388332190 0.650630510
0.544136330 0.218765620 0.652832540
0.601671570 0.499707200 0.720549270
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305636230 0.188367860 0.552686250
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355397490 0.443110850 0.596404510
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193244370 0.406383920 0.514252880
0.261885800 0.073200270 0.356510000
0.151010000 0.074070030 0.637080690
0.008559350 0.147641230 0.336342060
0.896118260 0.231319480 0.657863020
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375561920 0.687873290 0.561762240
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372963280 0.943434910 0.591916440
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.182092130 0.866841470 0.519679240
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.930903830 0.543420500 0.677832030
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782205290 0.200086990 0.555848240
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916575130 0.429690770 0.586132200
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701034390 0.436860350 0.514502700
0.753356380 0.100451130 0.360046030
0.667634640 0.096807930 0.651416380
0.502812360 0.188906410 0.338139770
0.394301460 0.147750690 0.663012060
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.827390110 0.718556720 0.586367670
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885668070 0.978659960 0.593456530
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688511190 0.908211320 0.519256440
0.770772090 0.624976230 0.359995680
0.666057800 0.574769310 0.661522530
0.514737690 0.684396840 0.334435130
0.399033100 0.620098610 0.677196380
0.560362560 0.342756430 0.698814500
0.543509830 0.274504610 0.586023830
0.831103300 0.781525190 0.699257000
0.121115030 0.365265820 0.672360390
0.161251290 0.648881410 0.623200490
0.733283970 0.450370480 0.762226560
0.508795110 0.582598190 0.767117850
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
0.614251930 0.231094340 0.562067690
0.081422750 0.017022210 0.618621280
0.769298680 0.859381530 0.695242620
0.146834740 0.267995950 0.673378520
0.110662790 0.616160820 0.656408290
0.810617940 0.511304790 0.767678890
0.534095480 0.573419610 0.806549050
0.369690720 0.676896810 0.708194550
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
0.30379873 0.08907372 0.60918267
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34173173 0.35105895 0.53787479
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31926711 0.59853552 0.61573191
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34079736 0.83996328 0.53897895
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81294679 0.12210478 0.61672559
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83276450 0.35356636 0.53618140
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81375892 0.65577564 0.65261021
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83601076 0.85638867 0.54511449
0.96436003 0.38833219 0.65063051
0.54413633 0.21876562 0.65283254
0.60167157 0.49970720 0.72054927
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30563623 0.18836786 0.55268625
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35539749 0.44311085 0.59640451
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19324437 0.40638392 0.51425288
0.26188580 0.07320027 0.35651000
0.15101000 0.07407003 0.63708069
0.00855935 0.14764123 0.33634206
0.89611826 0.23131948 0.65786302
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37556192 0.68787329 0.56176224
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37296328 0.94343491 0.59191644
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18209213 0.86684147 0.51967924
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93090383 0.54342050 0.67783203
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78220529 0.20008699 0.55584824
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91657513 0.42969077 0.58613220
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70103439 0.43686035 0.51450270
0.75335638 0.10045113 0.36004603
0.66763464 0.09680793 0.65141638
0.50281236 0.18890641 0.33813977
0.39430146 0.14775069 0.66301206
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82739011 0.71855672 0.58636767
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88566807 0.97865996 0.59345653
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68851119 0.90821132 0.51925644
0.77077209 0.62497623 0.35999568
0.66605780 0.57476931 0.66152253
0.51473769 0.68439684 0.33443513
0.39903310 0.62009861 0.67719638
0.56036256 0.34275643 0.69881450
0.54350983 0.27450461 0.58602383
0.83110330 0.78152519 0.69925700
0.12111503 0.36526582 0.67236039
0.16125129 0.64888141 0.62320049
0.73328397 0.45037048 0.76222656
0.50879511 0.58259819 0.76711785
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
0.61425193 0.23109434 0.56206769
0.08142275 0.01702221 0.61862128
0.76929868 0.85938153 0.69524262
0.14683474 0.26799595 0.67337852
0.11066279 0.61616082 0.65640829
0.81061794 0.51130479 0.76767889
0.53409548 0.57341961 0.80654905
0.36969072 0.67689681 0.70819455
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96031204 0.86796283 14.27173665
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32994333 3.42083075 12.60115846
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.11104089 5.83232164 14.42517015
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.32083853 8.18487099 12.62702637
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92161366 1.18982805 14.44844977
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11472377 3.44526375 12.56148626
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92952732 6.39008768 15.28914316
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14635637 8.34492524 12.77076784
9.39703273 3.78403313 15.24276339
5.30223852 2.13172221 15.29435184
5.86288031 4.86930686 16.88079772
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97821723 1.83551671 12.94815661
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46310687 4.31781392 13.97237401
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88303498 3.95993496 12.04775191
2.55189904 0.71328685 8.35220220
1.47148976 0.72176207 14.92532254
0.08340505 1.43866339 7.87971415
8.73206308 2.25405104 15.41220432
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65959553 6.70285746 13.16078599
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63427355 9.19313166 13.86722894
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77436398 8.44678067 12.17487894
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.07102481 5.29526325 15.88003189
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62205865 1.94971166 13.02223470
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93140137 4.18704436 13.73171762
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83110343 4.25690705 12.05360461
7.34094564 0.97882796 8.43504318
6.50564558 0.94332745 15.26117450
4.89956454 1.84076451 7.92183033
3.84219960 1.43973000 15.53283438
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.06235400 7.00184662 13.73723414
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.63023309 9.53637582 13.90330968
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70907336 8.84990173 12.16497371
7.51064989 6.08996838 8.43386359
6.49028034 5.60073608 15.49793815
5.01576877 6.66898182 7.83503921
3.88830622 6.04243929 15.86514009
5.46035210 3.33992834 16.37160249
5.29613371 2.67486076 13.72917876
8.09853651 7.61543154 16.38196923
1.18018361 3.55926704 15.75184406
1.57128417 6.32290810 14.60014166
7.14535365 4.38855408 17.85719994
4.95786237 5.67702319 17.97179151
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
5.98546737 2.25185720 13.16794198
0.79340933 0.16586986 14.49286139
7.49629251 8.37408863 16.28792162
1.43080469 2.61143830 15.77569649
1.07833364 6.00406820 15.37812337
7.89892061 4.98231749 17.98493538
5.20439727 5.58758417 18.89557305
3.60238468 6.59589912 16.59135530
--------------------------------------------------------------------------------------------------------
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) : 0.4233987E+04 (-0.2385922E+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 = 46066.09344822
-Hartree energ DENC = -76177.67290496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70838452
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01918309
eigenvalues EBANDS = -1927.22056306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.98746422 eV
energy without entropy = 4233.96828113 energy(sigma->0) = 4233.98106986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4660876E+04 (-0.4561865E+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 = 46066.09344822
-Hartree energ DENC = -76177.67290496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70838452
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01259752
eigenvalues EBANDS = -6588.09045233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.88901062 eV
energy without entropy = -426.90160814 energy(sigma->0) = -426.89320980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156858E+03 (-0.5134462E+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 = 46066.09344822
-Hartree energ DENC = -76177.67290496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70838452
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05410769
eigenvalues EBANDS = -7103.81777617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.57482429 eV
energy without entropy = -942.62893198 energy(sigma->0) = -942.59286018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1234997E+02 (-0.1230428E+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 = 46066.09344822
-Hartree energ DENC = -76177.67290496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70838452
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05862151
eigenvalues EBANDS = -7116.17225596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.92479026 eV
energy without entropy = -954.98341177 energy(sigma->0) = -954.94433076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4014673E+00 (-0.4009331E+00)
number of electron 560.0000552 magnetization
augmentation part 51.8914782 magnetization
Broyden mixing:
rms(total) = 0.81079E+01 rms(broyden)= 0.81022E+01
rms(prec ) = 0.84205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -76177.67290496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70838452
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05738770
eigenvalues EBANDS = -7116.57248946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.32625757 eV
energy without entropy = -955.38364526 energy(sigma->0) = -955.34538680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081040E+03 (-0.4709707E+02)
number of electron 560.0000467 magnetization
augmentation part 42.2441094 magnetization
Broyden mixing:
rms(total) = 0.37531E+01 rms(broyden)= 0.37508E+01
rms(prec ) = 0.37866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -77500.06922478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.53810781
PAW double counting = 45804.67590270 -45408.01930551
entropy T*S EENTRO = 0.12011969
eigenvalues EBANDS = -5746.27851734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22229822 eV
energy without entropy = -847.34241791 energy(sigma->0) = -847.26233812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4760075E+00 (-0.1446939E+01)
number of electron 560.0000466 magnetization
augmentation part 41.5638552 magnetization
Broyden mixing:
rms(total) = 0.14636E+01 rms(broyden)= 0.14633E+01
rms(prec ) = 0.14938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.2738 1.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -77722.24471337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.59116866
PAW double counting = 65290.28727462 -64893.29792907
entropy T*S EENTRO = 0.09305391
eigenvalues EBANDS = -5534.98576464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74629068 eV
energy without entropy = -846.83934459 energy(sigma->0) = -846.77730865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.3514056E+00 (-0.1999736E+00)
number of electron 560.0000467 magnetization
augmentation part 41.7662150 magnetization
Broyden mixing:
rms(total) = 0.62292E+00 rms(broyden)= 0.62286E+00
rms(prec ) = 0.64136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
1.0589 1.0589 2.3322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -77830.21374817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.53855712
PAW double counting = 75143.46304719 -74746.51377875
entropy T*S EENTRO = 0.01171339
eigenvalues EBANDS = -5430.49129502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39488504 eV
energy without entropy = -846.40659843 energy(sigma->0) = -846.39878950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.8590116E-01 (-0.6361054E-01)
number of electron 560.0000467 magnetization
augmentation part 41.7198390 magnetization
Broyden mixing:
rms(total) = 0.11676E+00 rms(broyden)= 0.11672E+00
rms(prec ) = 0.13090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
2.4905 1.2322 0.9479 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -77949.20268039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.72928083
PAW double counting = 82388.05465853 -81991.59863859
entropy T*S EENTRO = 0.01196380
eigenvalues EBANDS = -5316.11418728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30898388 eV
energy without entropy = -846.32094767 energy(sigma->0) = -846.31297181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1041111E-01 (-0.1478765E-01)
number of electron 560.0000466 magnetization
augmentation part 41.6656266 magnetization
Broyden mixing:
rms(total) = 0.76416E-01 rms(broyden)= 0.76367E-01
rms(prec ) = 0.87325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
2.5550 1.3974 1.0345 0.9776 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -77988.03413669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93212790
PAW double counting = 82752.06821691 -82355.65962166
entropy T*S EENTRO = 0.01509022
eigenvalues EBANDS = -5278.43086867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29857276 eV
energy without entropy = -846.31366299 energy(sigma->0) = -846.30360284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.9366664E-02 (-0.2592121E-02)
number of electron 560.0000466 magnetization
augmentation part 41.6803345 magnetization
Broyden mixing:
rms(total) = 0.41477E-01 rms(broyden)= 0.41462E-01
rms(prec ) = 0.53065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
2.5075 2.0898 1.0144 1.0144 1.0248 1.0248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78004.79413249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09963033
PAW double counting = 82548.96327515 -82152.46056240
entropy T*S EENTRO = 0.01640015
eigenvalues EBANDS = -5261.92443606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28920610 eV
energy without entropy = -846.30560625 energy(sigma->0) = -846.29467281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.7992967E-02 (-0.8517903E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6694998 magnetization
Broyden mixing:
rms(total) = 0.24723E-01 rms(broyden)= 0.24641E-01
rms(prec ) = 0.37389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
2.4711 2.4711 0.9824 0.9824 1.0214 1.0214 0.6403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78026.94757467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31086808
PAW double counting = 82152.44161482 -81755.89000739
entropy T*S EENTRO = 0.02341823
eigenvalues EBANDS = -5240.03015142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28121313 eV
energy without entropy = -846.30463136 energy(sigma->0) = -846.28901921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.6252927E-02 (-0.6985024E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6730425 magnetization
Broyden mixing:
rms(total) = 0.27370E-01 rms(broyden)= 0.27305E-01
rms(prec ) = 0.38784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.4726 2.4726 1.0226 1.0226 0.9843 0.9843 0.4765 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78037.76762816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34852420
PAW double counting = 82041.15249150 -81644.56639169
entropy T*S EENTRO = 0.03223262
eigenvalues EBANDS = -5229.28480788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27496020 eV
energy without entropy = -846.30719282 energy(sigma->0) = -846.28570441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1437989E-02 (-0.3762642E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6715045 magnetization
Broyden mixing:
rms(total) = 0.20367E-01 rms(broyden)= 0.20261E-01
rms(prec ) = 0.29513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
2.7657 2.4525 1.1458 1.1458 0.9335 0.9868 0.9868 0.4936 0.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78040.55463394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35556705
PAW double counting = 82034.99592293 -81638.41074093
entropy T*S EENTRO = 0.03525427
eigenvalues EBANDS = -5226.50551080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27352221 eV
energy without entropy = -846.30877648 energy(sigma->0) = -846.28527364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) :-0.2704051E-03 (-0.3497460E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6773821 magnetization
Broyden mixing:
rms(total) = 0.31349E-01 rms(broyden)= 0.31266E-01
rms(prec ) = 0.40759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
2.8108 2.4686 1.1538 1.1538 0.9275 0.9884 0.9884 0.6345 0.6345 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78047.79357329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38406899
PAW double counting = 82000.13580675 -81603.51533632
entropy T*S EENTRO = 0.03421708
eigenvalues EBANDS = -5219.32959504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27379262 eV
energy without entropy = -846.30800970 energy(sigma->0) = -846.28519831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1287885E-02 (-0.2258764E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6765708 magnetization
Broyden mixing:
rms(total) = 0.28886E-01 rms(broyden)= 0.28876E-01
rms(prec ) = 0.36172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
2.9599 2.5436 1.0585 1.0585 1.1545 1.1545 0.9016 0.9000 0.9000 0.5453
0.5453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78056.77342056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42143293
PAW double counting = 82018.44894720 -81621.82136393
entropy T*S EENTRO = 0.03983424
eigenvalues EBANDS = -5210.39855382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27250473 eV
energy without entropy = -846.31233897 energy(sigma->0) = -846.28578281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4011
total energy-change (2. order) : 0.1104379E-02 (-0.3305759E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6732570 magnetization
Broyden mixing:
rms(total) = 0.27199E-01 rms(broyden)= 0.26840E-01
rms(prec ) = 0.33650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
2.9963 2.5152 1.4767 1.0412 1.0412 1.1096 0.9503 0.9061 0.9061 0.5447
0.5447 0.5422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78069.20973558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47163044
PAW double counting = 82031.39070708 -81634.75991514
entropy T*S EENTRO = 0.06284034
eigenvalues EBANDS = -5198.03754672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27140035 eV
energy without entropy = -846.33424070 energy(sigma->0) = -846.29234714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.3064596E-02 (-0.1312353E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6729135 magnetization
Broyden mixing:
rms(total) = 0.38814E-01 rms(broyden)= 0.38644E-01
rms(prec ) = 0.45174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.9680 2.5200 1.5017 1.0208 1.0208 1.0879 0.9437 0.8901 0.8901 0.6537
0.5469 0.5469 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78071.61928639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47530268
PAW double counting = 82051.75570072 -81655.12284795
entropy T*S EENTRO = 0.05418372
eigenvalues EBANDS = -5195.62813695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27446495 eV
energy without entropy = -846.32864867 energy(sigma->0) = -846.29252619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1483566E-03 (-0.7470811E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6724891 magnetization
Broyden mixing:
rms(total) = 0.34171E-01 rms(broyden)= 0.34167E-01
rms(prec ) = 0.40037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
3.1346 2.5055 0.9380 1.3390 1.1725 1.1725 1.1673 0.9164 0.9334 0.9334
0.6326 0.6326 0.5588 0.5588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78071.60666633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47512175
PAW double counting = 82052.11810089 -81655.48856903
entropy T*S EENTRO = 0.05087360
eigenvalues EBANDS = -5195.63379668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27431659 eV
energy without entropy = -846.32519019 energy(sigma->0) = -846.29127446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.1675681E-02 (-0.4077433E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6730457 magnetization
Broyden mixing:
rms(total) = 0.15562E-01 rms(broyden)= 0.15409E-01
rms(prec ) = 0.18811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
4.0382 2.6304 2.2946 1.1166 1.4436 1.0654 1.0654 1.0122 1.0122 0.9550
0.9062 0.6799 0.6799 0.5558 0.5558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78074.91980501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48563055
PAW double counting = 82056.34983658 -81659.72098022
entropy T*S EENTRO = 0.04201432
eigenvalues EBANDS = -5192.32330771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27599228 eV
energy without entropy = -846.31800659 energy(sigma->0) = -846.28999705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4209
total energy-change (2. order) :-0.5999539E-02 (-0.1510521E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6731448 magnetization
Broyden mixing:
rms(total) = 0.13786E-01 rms(broyden)= 0.13585E-01
rms(prec ) = 0.15423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
4.0252 2.6556 1.1478 2.0889 1.6036 1.1192 1.1192 0.9899 0.9899 0.9740
0.9740 0.5559 0.5559 0.6787 0.6771 0.6771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78082.64753846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49037031
PAW double counting = 82076.14510729 -81679.52513401
entropy T*S EENTRO = 0.03296732
eigenvalues EBANDS = -5184.58838348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28199181 eV
energy without entropy = -846.31495914 energy(sigma->0) = -846.29298092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2010174E-02 (-0.4557289E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6726049 magnetization
Broyden mixing:
rms(total) = 0.18161E-01 rms(broyden)= 0.18150E-01
rms(prec ) = 0.20141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
4.1955 2.6736 2.2422 1.1348 1.4187 1.1537 1.1537 1.0121 1.0121 0.9245
0.9245 0.8178 0.6802 0.6802 0.5556 0.5556 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78083.45758627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49200197
PAW double counting = 82061.99047224 -81665.37235314
entropy T*S EENTRO = 0.03073405
eigenvalues EBANDS = -5183.77789004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28400199 eV
energy without entropy = -846.31473604 energy(sigma->0) = -846.29424667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.8709278E-05 (-0.1379443E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6728509 magnetization
Broyden mixing:
rms(total) = 0.21818E-01 rms(broyden)= 0.21811E-01
rms(prec ) = 0.23662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
4.2689 2.6716 2.2448 1.1529 1.5216 1.1405 1.1405 1.0327 1.0327 0.8758
0.8758 0.8280 0.6804 0.6804 0.5559 0.5559 0.3980 0.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78083.99600097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49379770
PAW double counting = 82066.18325325 -81669.56547284
entropy T*S EENTRO = 0.03160090
eigenvalues EBANDS = -5183.24179053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28399328 eV
energy without entropy = -846.31559418 energy(sigma->0) = -846.29452691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.8859947E-03 (-0.6472543E-05)
number of electron 560.0000466 magnetization
augmentation part 41.6727360 magnetization
Broyden mixing:
rms(total) = 0.21703E-01 rms(broyden)= 0.21702E-01
rms(prec ) = 0.23566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
4.9125 2.7446 1.1947 2.3033 1.5762 1.5762 1.4717 0.5556 0.5556 1.0265
1.0265 1.0459 1.0459 0.8827 0.8827 0.6910 0.6910 0.5856 0.5856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78084.61832544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49563500
PAW double counting = 82068.78633314 -81672.16863397
entropy T*S EENTRO = 0.03052419
eigenvalues EBANDS = -5182.62103140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28487927 eV
energy without entropy = -846.31540346 energy(sigma->0) = -846.29505400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) :-0.4944917E-02 (-0.3153991E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6734282 magnetization
Broyden mixing:
rms(total) = 0.28656E-01 rms(broyden)= 0.28638E-01
rms(prec ) = 0.31521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
4.9089 2.7448 2.3007 1.1943 1.5614 1.5614 1.4784 1.0272 1.0272 1.0458
1.0458 0.8807 0.8807 0.5556 0.5556 0.6909 0.6909 0.5895 0.5895 0.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78086.63663214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49551327
PAW double counting = 82081.01514712 -81684.39582176
entropy T*S EENTRO = 0.02678281
eigenvalues EBANDS = -5180.60543270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28982419 eV
energy without entropy = -846.31660700 energy(sigma->0) = -846.29875179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1390209E-03 (-0.2764023E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6734832 magnetization
Broyden mixing:
rms(total) = 0.33162E-01 rms(broyden)= 0.33161E-01
rms(prec ) = 0.36163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
4.8920 2.7352 2.2897 1.1967 1.6829 1.6829 1.4740 1.0282 1.0282 1.0527
1.0527 0.8844 0.8844 0.5556 0.5556 0.6891 0.6891 0.5829 0.5829 0.1014
0.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78086.60516004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49550465
PAW double counting = 82080.57534869 -81683.95604066
entropy T*S EENTRO = 0.02686881
eigenvalues EBANDS = -5180.63710388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28996321 eV
energy without entropy = -846.31683202 energy(sigma->0) = -846.29891948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) :-0.1382126E-02 (-0.2118409E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6734989 magnetization
Broyden mixing:
rms(total) = 0.35585E-01 rms(broyden)= 0.35584E-01
rms(prec ) = 0.38958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
5.0612 2.7012 2.3039 1.1863 1.7223 1.7223 0.6938 1.4155 1.0183 1.0183
1.0641 1.0641 0.8897 0.8897 0.5556 0.5556 0.6903 0.6903 0.5630 0.5630
0.4152 0.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78086.67364694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49434905
PAW double counting = 82080.49007596 -81683.87064469
entropy T*S EENTRO = 0.02640493
eigenvalues EBANDS = -5180.56850287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29134534 eV
energy without entropy = -846.31775027 energy(sigma->0) = -846.30014698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.1863497E-02 (-0.3053143E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6737215 magnetization
Broyden mixing:
rms(total) = 0.30756E-01 rms(broyden)= 0.30754E-01
rms(prec ) = 0.33684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
5.3046 1.9541 2.7066 2.3113 1.2223 1.8653 1.8653 1.2521 1.2521 0.5556
0.5556 1.0521 1.0521 0.6852 0.6852 0.9776 0.8666 0.8666 0.6048 0.6048
0.6461 0.6461 0.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78086.82885826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49774725
PAW double counting = 82086.77562403 -81690.15477602
entropy T*S EENTRO = 0.02694737
eigenvalues EBANDS = -5180.41678542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28948184 eV
energy without entropy = -846.31642921 energy(sigma->0) = -846.29846430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4218
total energy-change (2. order) : 0.3214384E-02 (-0.5565111E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6730466 magnetization
Broyden mixing:
rms(total) = 0.20006E-01 rms(broyden)= 0.19981E-01
rms(prec ) = 0.21784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
5.3416 2.1953 2.7281 2.2948 1.2188 1.8378 1.8378 1.2322 1.2322 1.0587
1.0587 0.5556 0.5556 0.9988 0.8584 0.8584 0.6756 0.6756 0.6277 0.6277
0.6413 0.6413 0.1119 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.16645492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50681317
PAW double counting = 82098.87198801 -81702.25017115
entropy T*S EENTRO = 0.02962704
eigenvalues EBANDS = -5180.08868882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28626746 eV
energy without entropy = -846.31589450 energy(sigma->0) = -846.29614314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1559905E-03 (-0.4243955E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6720175 magnetization
Broyden mixing:
rms(total) = 0.18154E-01 rms(broyden)= 0.18149E-01
rms(prec ) = 0.19767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
5.3447 2.2170 2.7268 2.2977 1.8364 1.8364 1.2186 1.2293 1.2293 1.0590
1.0590 0.5556 0.5556 1.0004 0.8595 0.8595 0.6755 0.6755 0.6282 0.6282
0.6417 0.6417 0.0182 0.1120 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.10241025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50647183
PAW double counting = 82098.00092279 -81701.37885850
entropy T*S EENTRO = 0.03008387
eigenvalues EBANDS = -5180.15325241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28642345 eV
energy without entropy = -846.31650731 energy(sigma->0) = -846.29645140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.1872245E-03 (-0.1061302E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6721970 magnetization
Broyden mixing:
rms(total) = 0.18145E-01 rms(broyden)= 0.18144E-01
rms(prec ) = 0.19662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
5.3650 2.2470 2.7255 2.3009 1.8293 1.8293 1.2183 1.2251 1.2251 1.0598
1.0598 0.5556 0.5556 0.9951 0.8599 0.8599 0.6758 0.6758 0.6217 0.6217
0.6433 0.6433 0.2212 0.2212 0.2684 0.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.02996311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50598292
PAW double counting = 82098.48136207 -81701.85889820
entropy T*S EENTRO = 0.03046757
eigenvalues EBANDS = -5180.22580669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28623622 eV
energy without entropy = -846.31670380 energy(sigma->0) = -846.29639208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.3463663E-04 (-0.5793815E-05)
number of electron 560.0000466 magnetization
augmentation part 41.6721700 magnetization
Broyden mixing:
rms(total) = 0.17519E-01 rms(broyden)= 0.17519E-01
rms(prec ) = 0.19063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
5.3973 2.0335 2.7167 2.2961 1.9096 1.9096 1.2211 1.2152 1.2152 1.0494
1.0494 0.9920 0.8780 0.8780 0.5556 0.5556 0.6734 0.6734 0.6454 0.6454
0.6401 0.6401 0.5220 0.3522 0.3522 0.1118 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.03324142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50595211
PAW double counting = 82098.28712361 -81701.66462916
entropy T*S EENTRO = 0.03051709
eigenvalues EBANDS = -5180.22254304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28620159 eV
energy without entropy = -846.31671868 energy(sigma->0) = -846.29637395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.2013526E-03 (-0.9925133E-06)
number of electron 560.0000466 magnetization
augmentation part 41.6722230 magnetization
Broyden mixing:
rms(total) = 0.17813E-01 rms(broyden)= 0.17813E-01
rms(prec ) = 0.19408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
5.6106 3.4234 2.7124 2.3515 1.2144 1.6928 1.6928 0.9422 0.9422 1.3165
1.0471 1.0471 1.0800 1.0800 0.5556 0.5556 0.8765 0.8765 0.7768 0.6975
0.6975 0.6462 0.6462 0.5490 0.4772 0.4772 0.2438 0.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.07988557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50608474
PAW double counting = 82099.25673741 -81702.63403215
entropy T*S EENTRO = 0.03013739
eigenvalues EBANDS = -5180.17606398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28640294 eV
energy without entropy = -846.31654033 energy(sigma->0) = -846.29644874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.1863409E-02 (-0.1568425E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6718046 magnetization
Broyden mixing:
rms(total) = 0.16431E-01 rms(broyden)= 0.16410E-01
rms(prec ) = 0.17722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
5.8990 3.8445 2.6992 2.3505 1.2140 1.7960 1.7960 1.0738 1.0738 1.2373
1.2373 1.0963 1.0963 0.9821 0.9069 0.8768 0.8768 0.5556 0.5556 0.6766
0.6766 0.5951 0.5951 0.5616 0.5616 0.5469 0.5469 0.1118 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78086.74201838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50194188
PAW double counting = 82093.56817651 -81696.94384247
entropy T*S EENTRO = 0.03638045
eigenvalues EBANDS = -5180.51579674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28453953 eV
energy without entropy = -846.32091998 energy(sigma->0) = -846.29666635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.7264931E-03 (-0.2126936E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6722196 magnetization
Broyden mixing:
rms(total) = 0.17731E-01 rms(broyden)= 0.17698E-01
rms(prec ) = 0.19089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
6.0358 4.1056 2.6575 2.4013 1.2138 1.7665 1.7665 1.1229 1.1229 1.2738
1.2738 1.0981 1.0981 0.9507 0.8902 0.8842 0.8842 0.5556 0.5556 0.6821
0.6821 0.6011 0.6011 0.5635 0.5635 0.4932 0.4536 0.4536 0.1118 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.13010818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49990177
PAW double counting = 82093.87940207 -81697.25167937
entropy T*S EENTRO = 0.04322408
eigenvalues EBANDS = -5180.13517264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28381304 eV
energy without entropy = -846.32703712 energy(sigma->0) = -846.29822107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.4939754E-03 (-0.1749991E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6727804 magnetization
Broyden mixing:
rms(total) = 0.18999E-01 rms(broyden)= 0.18984E-01
rms(prec ) = 0.20742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
6.0282 3.9922 2.6302 2.4116 1.2139 1.7714 1.7714 1.1135 1.1135 1.2753
1.2753 1.1028 1.1028 0.9713 0.8870 0.8843 0.8843 0.5556 0.5556 0.6784
0.6784 0.6240 0.6240 0.5508 0.5508 0.5085 0.4973 0.4973 0.1949 0.1118
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.09102704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50136780
PAW double counting = 82095.65111852 -81699.02274934
entropy T*S EENTRO = 0.04781719
eigenvalues EBANDS = -5180.18046542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28331906 eV
energy without entropy = -846.33113626 energy(sigma->0) = -846.29925813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1497160E-03 (-0.3376668E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6726455 magnetization
Broyden mixing:
rms(total) = 0.17062E-01 rms(broyden)= 0.17062E-01
rms(prec ) = 0.18680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
6.0862 3.6808 2.6319 2.3941 1.2144 1.7762 1.7762 1.1150 1.1150 0.7575
1.2796 1.2796 1.1121 1.1121 0.8882 0.8882 0.9694 0.8846 0.5556 0.5556
0.6780 0.6780 0.6585 0.6585 0.5242 0.5242 0.5243 0.5243 0.5072 0.3892
0.1118 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.10196266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50002961
PAW double counting = 82094.69727637 -81698.06857341
entropy T*S EENTRO = 0.04584250
eigenvalues EBANDS = -5180.16670041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28346878 eV
energy without entropy = -846.32931128 energy(sigma->0) = -846.29874961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) :-0.6551114E-03 (-0.3502321E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6729164 magnetization
Broyden mixing:
rms(total) = 0.15325E-01 rms(broyden)= 0.15311E-01
rms(prec ) = 0.16491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
6.4012 2.4280 2.4280 2.6725 2.2948 1.2129 1.8930 1.8930 1.1344 1.1344
1.2505 1.2505 1.1106 1.1106 0.9623 0.9623 0.9503 0.8416 0.5556 0.5556
0.6991 0.6991 0.6521 0.6521 0.6908 0.6908 0.5683 0.5683 0.4982 0.4982
0.4439 0.1118 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.28014447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49830899
PAW double counting = 82092.69057113 -81696.06108492
entropy T*S EENTRO = 0.04047913
eigenvalues EBANDS = -5179.98287296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28412389 eV
energy without entropy = -846.32460302 energy(sigma->0) = -846.29761693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4767
total energy-change (2. order) :-0.1872966E-02 (-0.2615634E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6735200 magnetization
Broyden mixing:
rms(total) = 0.14229E-01 rms(broyden)= 0.14170E-01
rms(prec ) = 0.15495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
6.4859 2.7531 2.7531 2.6661 2.3338 1.2132 1.9486 1.9486 1.1128 1.1128
1.2741 1.2741 1.0935 1.0935 0.9806 0.9806 0.9344 0.8560 0.8560 0.8390
0.5556 0.5556 0.6911 0.6911 0.6530 0.6530 0.6577 0.6577 0.5124 0.5124
0.5449 0.4259 0.1118 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.65142810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49317345
PAW double counting = 82081.95697877 -81685.32813834
entropy T*S EENTRO = 0.03123949
eigenvalues EBANDS = -5179.59844134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28599685 eV
energy without entropy = -846.31723634 energy(sigma->0) = -846.29641002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1997046E-02 (-0.5547998E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6734512 magnetization
Broyden mixing:
rms(total) = 0.17057E-01 rms(broyden)= 0.17038E-01
rms(prec ) = 0.19205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
6.5356 2.8494 2.8494 2.6657 2.4859 1.2132 1.9209 1.9209 1.1113 1.1113
1.1350 1.1350 1.0969 1.0969 0.9423 0.9423 0.9521 0.9521 0.9225 0.8538
0.5556 0.5556 0.6647 0.6647 0.6842 0.6842 0.6556 0.6556 0.5120 0.5120
0.5114 0.5114 0.4956 0.1118 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.64671280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49285869
PAW double counting = 82075.50635784 -81678.88063247
entropy T*S EENTRO = 0.02821312
eigenvalues EBANDS = -5179.59869748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28799390 eV
energy without entropy = -846.31620702 energy(sigma->0) = -846.29739827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.7406743E-03 (-0.1866957E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6737849 magnetization
Broyden mixing:
rms(total) = 0.20348E-01 rms(broyden)= 0.20345E-01
rms(prec ) = 0.22587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
6.5476 2.8945 2.8945 2.6757 2.5121 1.2132 1.8857 1.8857 1.0874 1.0874
1.1444 1.1444 1.0991 1.0991 0.9799 0.9799 0.9541 0.9541 0.8983 0.8738
0.5556 0.5556 0.6715 0.6715 0.6876 0.6876 0.6885 0.6885 0.5084 0.5084
0.5430 0.5430 0.4549 0.1118 0.2482 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.74139963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49472531
PAW double counting = 82078.90643890 -81682.28173218
entropy T*S EENTRO = 0.02768520
eigenvalues EBANDS = -5179.50507139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28873457 eV
energy without entropy = -846.31641978 energy(sigma->0) = -846.29796298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) :-0.9070411E-03 (-0.2801828E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6737152 magnetization
Broyden mixing:
rms(total) = 0.22676E-01 rms(broyden)= 0.22675E-01
rms(prec ) = 0.25188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
6.5417 2.9420 2.9420 2.7408 2.4684 1.2132 1.8297 1.8297 1.2301 1.2301
0.9548 0.9548 1.0387 1.0387 1.1116 1.1116 0.9620 0.9620 0.9152 0.8427
0.5556 0.5556 0.7019 0.7019 0.6878 0.6878 0.6313 0.6313 0.5026 0.5026
0.5743 0.5262 0.5262 0.4788 0.4788 0.1118 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.82998013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49580965
PAW double counting = 82079.93597919 -81683.31177603
entropy T*S EENTRO = 0.02696884
eigenvalues EBANDS = -5179.41726235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28964162 eV
energy without entropy = -846.31661045 energy(sigma->0) = -846.29863123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.1835986E-02 (-0.6838608E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6737129 magnetization
Broyden mixing:
rms(total) = 0.26682E-01 rms(broyden)= 0.26680E-01
rms(prec ) = 0.29762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
6.5856 2.8601 2.8601 2.7360 2.4644 1.2132 1.8671 1.8671 1.2078 1.2078
1.0423 1.0423 0.5693 1.0516 1.0516 1.1137 1.1137 0.9588 0.9588 0.9340
0.8283 0.5556 0.5556 0.6812 0.6812 0.6933 0.6933 0.6568 0.6568 0.6087
0.6087 0.5096 0.5096 0.5442 0.4445 0.4445 0.1118 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.93978655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49599859
PAW double counting = 82079.11413977 -81682.49089230
entropy T*S EENTRO = 0.02603571
eigenvalues EBANDS = -5179.30759203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29147760 eV
energy without entropy = -846.31751331 energy(sigma->0) = -846.30015617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.1238427E-02 (-0.4653192E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6736549 magnetization
Broyden mixing:
rms(total) = 0.25870E-01 rms(broyden)= 0.25870E-01
rms(prec ) = 0.28590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
6.6010 2.8382 2.8382 2.7534 2.4638 1.2132 1.8319 1.8319 1.2162 1.2162
1.0095 1.0095 0.7417 1.0934 1.0934 1.1262 1.1262 0.9667 0.9667 0.9392
0.5556 0.5556 0.7997 0.6865 0.6865 0.6946 0.6946 0.6428 0.6428 0.6219
0.6219 0.5130 0.5130 0.5529 0.4839 0.4839 0.1118 0.2441 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.82900328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49577645
PAW double counting = 82079.77914986 -81683.15529342
entropy T*S EENTRO = 0.02661692
eigenvalues EBANDS = -5179.41810491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29023918 eV
energy without entropy = -846.31685610 energy(sigma->0) = -846.29911148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4611643E-04 (-0.1215122E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6738011 magnetization
Broyden mixing:
rms(total) = 0.25243E-01 rms(broyden)= 0.25243E-01
rms(prec ) = 0.27956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
6.5914 2.7773 2.7773 2.7432 2.4682 1.2131 1.8322 1.8322 1.0348 1.3542
1.3542 1.0016 1.0016 1.0722 1.0722 1.1308 1.1308 0.9646 0.9646 0.9364
0.8345 0.5556 0.5556 0.7011 0.7011 0.6933 0.6933 0.6846 0.6846 0.5824
0.5824 0.5081 0.5081 0.5291 0.5251 0.5251 0.4351 0.4351 0.1118 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.79634098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49489734
PAW double counting = 82079.89561764 -81683.27144766
entropy T*S EENTRO = 0.02666444
eigenvalues EBANDS = -5179.45020306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29019306 eV
energy without entropy = -846.31685750 energy(sigma->0) = -846.29908121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1823684E-03 (-0.1337499E-05)
number of electron 560.0000466 magnetization
augmentation part 41.6737189 magnetization
Broyden mixing:
rms(total) = 0.24933E-01 rms(broyden)= 0.24933E-01
rms(prec ) = 0.27724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
6.6769 2.4207 2.2219 2.2219 2.6618 2.6618 2.7125 2.4997 1.2133 1.0564
1.0564 1.3920 1.3920 1.1376 1.1376 1.1009 1.0663 1.0663 0.9390 0.9390
0.8792 0.8792 0.5556 0.5556 0.6601 0.6601 0.7074 0.7074 0.7062 0.7062
0.7683 0.6652 0.6348 0.6348 0.5104 0.5104 0.4684 0.4207 0.4207 0.1118
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.81295964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49590656
PAW double counting = 82081.59411993 -81684.96985641
entropy T*S EENTRO = 0.02652051
eigenvalues EBANDS = -5179.43472559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29037543 eV
energy without entropy = -846.31689594 energy(sigma->0) = -846.29921560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4263
total energy-change (2. order) : 0.1220589E-02 (-0.5669298E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6741443 magnetization
Broyden mixing:
rms(total) = 0.19974E-01 rms(broyden)= 0.19973E-01
rms(prec ) = 0.22670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
6.6507 2.8098 2.7392 2.7392 2.1311 2.1311 2.7423 2.4739 1.2133 1.0595
1.0595 1.3392 1.3392 1.1371 1.1371 1.1252 1.1252 1.0110 0.9278 0.9278
0.8956 0.8956 0.5556 0.5556 0.6625 0.6625 0.7046 0.7046 0.6954 0.6954
0.7533 0.6927 0.6224 0.6224 0.5106 0.5106 0.4620 0.4209 0.4209 0.1118
0.2092 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.42157524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49598725
PAW double counting = 82091.03043275 -81694.40436655
entropy T*S EENTRO = 0.02695472
eigenvalues EBANDS = -5179.82720698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28915484 eV
energy without entropy = -846.31610956 energy(sigma->0) = -846.29813974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 4083
total energy-change (2. order) : 0.8617652E-03 (-0.1019308E-03)
number of electron 560.0000466 magnetization
augmentation part 41.6738180 magnetization
Broyden mixing:
rms(total) = 0.17151E-01 rms(broyden)= 0.17150E-01
rms(prec ) = 0.19469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
6.6552 2.8196 2.7296 2.7296 2.7417 2.1293 2.1293 2.4739 1.2133 1.0595
1.0595 1.3400 1.3400 1.1334 1.1334 1.1263 1.1263 1.0099 0.9277 0.9277
0.8943 0.8943 0.5556 0.5556 0.6624 0.6624 0.7046 0.7046 0.6954 0.6954
0.7261 0.7261 0.6207 0.6207 0.5106 0.5106 0.4616 0.4207 0.4207 0.0459
0.1118 0.1731 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.30044079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49630222
PAW double counting = 82092.64322824 -81696.01669246
entropy T*S EENTRO = 0.02769651
eigenvalues EBANDS = -5179.94900600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28829307 eV
energy without entropy = -846.31598958 energy(sigma->0) = -846.29752524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.5611626E-05 (-0.4383652E-04)
number of electron 560.0000466 magnetization
augmentation part 41.6736755 magnetization
Broyden mixing:
rms(total) = 0.16407E-01 rms(broyden)= 0.16407E-01
rms(prec ) = 0.18764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
6.6532 2.8219 2.7388 2.7388 2.7400 2.1285 2.1285 2.4751 1.2133 1.0596
1.0596 1.3393 1.3393 1.1346 1.1346 1.1261 1.1261 1.0113 0.9275 0.9275
0.8952 0.8952 0.5556 0.5556 0.6625 0.6625 0.7044 0.7044 0.6945 0.6945
0.7409 0.7071 0.6231 0.6231 0.5106 0.5106 0.0501 0.4613 0.4207 0.4207
0.1027 0.1118 0.2441 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.29504805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49614151
PAW double counting = 82092.09175853 -81695.46524896
entropy T*S EENTRO = 0.02773161
eigenvalues EBANDS = -5179.95425254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28829868 eV
energy without entropy = -846.31603030 energy(sigma->0) = -846.29754256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.4545094E-05 (-0.3242144E-06)
number of electron 560.0000466 magnetization
augmentation part 41.6736755 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46066.09344822
-Hartree energ DENC = -78087.29443699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49614280
PAW double counting = 82092.11284904 -81695.48633517
entropy T*S EENTRO = 0.02773202
eigenvalues EBANDS = -5179.95486506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28829414 eV
energy without entropy = -846.31602616 energy(sigma->0) = -846.29753815
--------------------------------------------------------------------------------------------------------
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 -90.1103 2 -90.2054 3 -89.8563 4 -90.0469 5 -89.7965
6 -90.2255 7 -90.1007 8 -90.0167 9 -90.1587 10 -89.6935
11 -90.0309 12 -90.1665 13 -90.2180 14 -89.9476 15 -90.2531
16 -90.1880 17 -90.8076 18 -90.0594 19 -90.0954 20 -90.1979
21 -90.1153 22 -90.0592 23 -90.0935 24 -90.4338 25 -90.0465
26 -90.2948 27 -90.2010 28 -90.9312 29 -90.4936 30 -90.2945
31 -90.2326 32 -75.5872 33 -76.0624 34 -76.1035 35 -75.5871
36 -76.5889 37 -75.8662 38 -76.1024 39 -75.5656 40 -76.1121
41 -75.9168 42 -76.1169 43 -75.3766 44 -76.0432 45 -76.0036
46 -76.0591 47 -76.3595 48 -75.6044 49 -75.7603 50 -76.0634
51 -75.8218 52 -76.5736 53 -76.0055 54 -76.1154 55 -75.8746
56 -76.1074 57 -76.0170 58 -76.1054 59 -76.0531 60 -75.9855
61 -75.9612 62 -76.2075 63 -75.6090 64 -76.2413 65 -76.0956
66 -76.5669 67 -76.6333 68 -76.1809 69 -76.0703 70 -76.2557
71 -76.1254 72 -76.0295 73 -76.1040 74 -76.2344 75 -76.1172
76 -76.3451 77 -76.1460 78 -75.9527 79 -75.6316 80 -75.8730
81 -76.0634 82 -76.2303 83 -76.6322 84 -76.0104 85 -76.1125
86 -76.6005 87 -76.1146 88 -76.2569 89 -76.0955 90 -76.1557
91 -76.0405 92 -75.7830 93 -76.0636 94 -76.0738 95 -75.9294
96 -75.9768 97 -75.9834 98 -76.0065 99 -75.6437 100 -75.3467
101 -76.1990 102 -39.0717 103 -40.8194 104 -39.1050 105 -40.7956
106 -39.0766 107 -40.8539 108 -39.1088 109 -40.8555 110 -39.9841
111 -40.0057 112 -40.2346 113 -39.8497 114 -39.7536 115 -39.7457
116 -40.5648 117 -40.3955
E-fermi : -1.9629 XC(G=0): -6.1452 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0398 2.00000
2 -21.7410 2.00000
3 -21.5570 2.00000
4 -21.4635 2.00000
5 -21.4381 2.00000
6 -21.4263 2.00000
7 -21.3690 2.00000
8 -21.3638 2.00000
9 -21.3332 2.00000
10 -21.3045 2.00000
11 -21.2587 2.00000
12 -21.2331 2.00000
13 -21.2293 2.00000
14 -21.0890 2.00000
15 -20.9666 2.00000
16 -20.8902 2.00000
17 -20.8840 2.00000
18 -20.8720 2.00000
19 -20.8668 2.00000
20 -20.8330 2.00000
21 -20.8118 2.00000
22 -20.7925 2.00000
23 -20.7226 2.00000
24 -20.6224 2.00000
25 -20.4771 2.00000
26 -20.4312 2.00000
27 -20.3869 2.00000
28 -20.3712 2.00000
29 -20.3642 2.00000
30 -20.3414 2.00000
31 -20.3292 2.00000
32 -20.2293 2.00000
33 -20.2234 2.00000
34 -20.1829 2.00000
35 -20.1595 2.00000
36 -20.0745 2.00000
37 -20.0239 2.00000
38 -19.9967 2.00000
39 -19.9773 2.00000
40 -19.9352 2.00000
41 -19.8920 2.00000
42 -19.8686 2.00000
43 -19.8438 2.00000
44 -19.8166 2.00000
45 -19.8105 2.00000
46 -19.8052 2.00000
47 -19.7866 2.00000
48 -19.7798 2.00000
49 -19.7735 2.00000
50 -19.7584 2.00000
51 -19.7576 2.00000
52 -19.7530 2.00000
53 -19.7419 2.00000
54 -19.7338 2.00000
55 -19.7261 2.00000
56 -19.7210 2.00000
57 -19.7140 2.00000
58 -19.6981 2.00000
59 -19.6856 2.00000
60 -19.6847 2.00000
61 -19.6766 2.00000
62 -19.6593 2.00000
63 -19.6395 2.00000
64 -19.6171 2.00000
65 -19.5473 2.00000
66 -19.5000 2.00000
67 -19.4355 2.00000
68 -19.4283 2.00000
69 -19.3296 2.00000
70 -19.1833 2.00000
71 -11.5486 2.00000
72 -11.0870 2.00000
73 -10.8744 2.00000
74 -10.8615 2.00000
75 -10.7675 2.00000
76 -10.7400 2.00000
77 -10.6762 2.00000
78 -10.5720 2.00000
79 -10.5636 2.00000
80 -10.4218 2.00000
81 -10.2711 2.00000
82 -10.0881 2.00000
83 -10.0713 2.00000
84 -9.8446 2.00000
85 -9.7973 2.00000
86 -9.7279 2.00000
87 -9.6808 2.00000
88 -9.6771 2.00000
89 -9.6366 2.00000
90 -9.6197 2.00000
91 -9.4186 2.00000
92 -9.2843 2.00000
93 -9.0181 2.00000
94 -8.9329 2.00000
95 -8.9116 2.00000
96 -8.8639 2.00000
97 -8.7844 2.00000
98 -8.6809 2.00000
99 -8.6086 2.00000
100 -8.6037 2.00000
101 -8.5988 2.00000
102 -8.5141 2.00000
103 -8.4151 2.00000
104 -8.2830 2.00000
105 -8.1645 2.00000
106 -8.1486 2.00000
107 -8.1349 2.00000
108 -8.1101 2.00000
109 -8.0912 2.00000
110 -8.0857 2.00000
111 -7.9979 2.00000
112 -7.9923 2.00000
113 -7.9410 2.00000
114 -7.9233 2.00000
115 -7.8961 2.00000
116 -7.8733 2.00000
117 -7.8252 2.00000
118 -7.7806 2.00000
119 -7.7479 2.00000
120 -7.7396 2.00000
121 -7.6731 2.00000
122 -7.6264 2.00000
123 -7.6190 2.00000
124 -7.5932 2.00000
125 -7.5878 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 57494.68763 57587.90496-69016.68789 -16.83652 317.28620 -187.62494
Hartree 67637.97281 67350.11675-56897.17141 19.22596 300.52345 -73.04755
E(xc) -2610.68761 -2608.74891 -2610.34154 0.85519 -0.08930 -0.36403
Local ************************118026.44860 19.66308 -618.46098 218.31501
n-local -804.90312 -796.16324 -780.00376 -10.01070 -0.70689 -4.01263
augment 337.48814 331.13420 328.78286 -0.27606 0.15471 3.00195
Kinetic 10561.97084 10460.91349 10421.54358 -6.46151 1.10987 44.29857
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6881229 -27.8452675 -43.8323784 6.1594437 -0.1829387 0.5663774
in kB -12.7397226 -20.0553210 -31.5699039 4.4362878 -0.1317600 0.4079286
external PRESSURE = -21.4549825 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.905E+02 -.857E+02 0.424E+02 -.135E-12 0.711E-12 -.145E-11 0.903E+02 0.862E+02 -.471E+02 0.170E+00 -.528E+00 0.477E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 0.003221 0.126365 0.272563
3.58959 1.21708 7.20073 -0.064683 -0.047527 0.109334
2.96031 0.86796 14.27174 0.062569 0.136415 -0.101400
0.92656 3.88259 3.51145 -0.009383 -0.032266 0.113581
0.85831 3.73111 10.84176 0.014028 0.383381 -0.284667
3.37277 3.62283 5.36114 0.000475 0.009226 0.080119
3.32994 3.42083 12.60116 -0.081521 -0.211938 -0.053030
1.20356 6.15965 8.95365 -0.112598 -0.216823 0.383421
3.64701 6.09212 7.18926 -0.005116 0.000217 0.208502
3.11104 5.83232 14.42517 0.064557 -0.107742 0.163222
1.05408 8.74028 3.43899 0.003913 0.005788 0.111713
0.80825 8.54511 10.86511 0.314126 -0.127141 0.056962
3.45220 8.50379 5.35799 -0.010228 -0.031517 0.077671
3.32084 8.18487 12.62703 -0.008255 0.294345 0.016237
6.03615 1.69686 9.06506 0.019862 -0.020750 -0.027085
8.42030 0.97298 7.22532 0.078452 -0.003707 0.075938
7.92161 1.18983 14.44845 -0.127308 0.004665 0.073882
5.76205 3.60490 3.48479 0.045244 -0.017915 0.144587
5.79472 4.14746 10.80471 -0.324707 0.777638 -0.115952
8.20043 3.39586 5.38124 0.028910 0.028012 0.076482
8.11472 3.44526 12.56149 0.082163 -0.015238 0.007633
6.10805 6.62384 9.02796 -0.070368 -0.057910 0.275957
8.48264 5.90085 7.15209 0.062543 0.038784 0.187910
7.92953 6.39009 15.28914 -0.298714 0.067745 0.157372
5.83325 8.48218 3.46283 0.038519 0.002171 0.148204
5.69748 9.02149 10.85720 0.347489 -0.651412 0.701147
8.29882 8.29484 5.30974 0.005909 -0.000574 0.067355
8.14636 8.34493 12.77077 -0.030342 -0.033152 0.103504
9.39703 3.78403 15.24276 0.061793 -0.036514 0.024528
5.30224 2.13172 15.29435 -0.119025 0.294438 0.089689
5.86288 4.86931 16.88080 1.642046 -1.192226 -0.885627
0.64439 0.17696 2.42622 -0.009355 0.001054 -0.025885
0.74100 0.30869 10.27768 -0.126943 0.025302 -0.142862
2.88448 2.37469 6.29324 -0.002578 0.051450 -0.047593
2.97822 1.83552 12.94816 0.021196 0.165687 0.094311
1.45151 2.64674 2.52576 0.007759 0.022756 -0.041307
1.46876 2.72366 9.72716 -0.033654 -0.205866 -0.190657
4.02164 4.79926 6.28100 0.017870 -0.115188 -0.084850
3.46311 4.31781 13.97237 0.005791 -0.095432 -0.027599
4.47974 3.03892 4.31776 0.058494 -0.016951 -0.067460
4.31661 3.68215 11.26569 -0.440600 -0.604216 1.422599
2.11706 4.27240 4.55941 -0.072633 0.022673 -0.059659
1.88303 3.95993 12.04775 0.011918 0.074792 0.027875
2.55190 0.71329 8.35220 0.067114 -0.009329 -0.102135
1.47149 0.72176 14.92532 -0.032858 -0.026465 0.021159
0.08341 1.43866 7.87971 -0.077675 0.011595 -0.119743
8.73206 2.25405 15.41220 -0.017535 0.018145 0.023800
0.44175 5.09899 2.57529 -0.007108 0.008635 -0.023605
0.63773 5.16482 10.10864 -0.230241 0.186476 -0.477735
2.95125 7.26048 6.28911 -0.017298 0.091230 -0.089841
3.65960 6.70286 13.16079 0.078638 0.144884 -0.159130
1.56248 7.45987 2.50371 0.006632 -0.018512 -0.037149
1.35048 7.61258 9.66019 -0.028579 0.080491 -0.040187
4.05657 9.69745 6.29069 0.020136 -0.073939 -0.062987
3.63427 9.19313 13.86723 -0.026192 -0.137791 -0.076458
4.59099 7.91576 4.35308 0.054605 0.005681 -0.050678
4.23281 8.50859 11.33557 0.383178 0.139974 -0.406693
2.22236 9.13945 4.50719 -0.060673 0.022389 -0.056043
1.77436 8.44678 12.17488 -0.020896 -0.052050 -0.018532
2.64685 5.65476 8.40204 0.092092 0.030459 -0.148051
0.22681 6.28753 7.66557 -0.054685 0.058275 -0.152403
9.07102 5.29526 15.88003 -0.281217 0.026895 -0.022961
5.38392 9.65427 2.45359 0.012566 -0.008006 -0.039244
5.55520 0.81078 10.34841 0.099724 -0.033660 0.161163
7.91224 1.92803 6.01403 -0.028906 0.062656 -0.041136
7.62206 1.94971 13.02223 -0.004460 0.040878 -0.015241
6.28554 2.33641 2.54176 -0.009286 0.006743 -0.039036
6.36658 3.19261 9.61539 0.079113 -0.103137 0.084576
8.51294 4.36385 6.64820 -0.010597 -0.129098 -0.116882
8.93140 4.18704 13.73172 -0.052484 0.019076 0.011266
9.44878 3.23774 4.36018 0.094239 -0.019908 -0.074673
9.16950 3.21020 11.41731 1.163035 -0.302802 -1.841034
6.92645 3.97821 4.56292 -0.085392 0.019684 -0.062713
6.83110 4.25691 12.05360 -0.032860 0.046223 0.002868
7.34095 0.97883 8.43504 -0.046184 0.013887 -0.010158
6.50565 0.94333 15.26117 -0.119029 0.358265 0.108186
4.89956 1.84076 7.92183 0.018711 0.000084 -0.009182
3.84220 1.43973 15.53283 0.217309 0.129615 0.072398
5.34721 4.79373 2.48188 -0.005702 0.017899 -0.064990
5.67529 5.67096 10.26805 -0.159344 0.108382 -0.407558
7.99725 6.80777 5.89551 -0.035977 0.075676 -0.079289
8.06235 7.00185 13.73723 -0.111693 -0.088296 0.165296
6.32564 7.19929 2.52386 0.006891 -0.001334 -0.040336
6.26555 8.12359 9.63228 0.000929 0.069124 -0.153005
8.61515 9.23336 6.60173 0.009168 -0.074359 -0.069684
8.63023 9.53638 13.90331 -0.032549 -0.026401 -0.008472
9.54610 8.16156 4.28925 0.098876 -0.014982 -0.062469
9.07397 8.10290 11.39116 -0.739740 0.246823 1.727580
7.02883 8.89158 4.49465 -0.097029 0.048902 -0.080835
6.70907 8.84990 12.16497 -0.023316 0.010386 -0.001314
7.51065 6.08997 8.43386 0.018534 -0.020049 -0.095085
6.49028 5.60074 15.49794 0.097615 0.368499 0.506932
5.01577 6.66898 7.83504 -0.043745 0.013238 -0.131848
3.88831 6.04244 15.86514 0.364028 -0.743239 -1.108262
5.46035 3.33993 16.37160 -0.471483 -0.035271 -0.140499
5.29613 2.67486 13.72918 0.030418 0.046762 0.167449
8.09854 7.61543 16.38197 -0.029665 -0.110604 -0.086346
1.18018 3.55927 15.75184 -0.051555 0.034217 -0.014366
1.57128 6.32291 14.60014 -0.177605 0.091910 -0.003831
7.14535 4.38855 17.85720 0.019510 -0.011800 0.020652
4.95786 5.67702 17.97179 -0.896951 0.497500 -0.211759
0.95210 1.12076 2.52247 0.000831 -0.019996 -0.002490
1.89314 2.93082 1.70904 0.006316 -0.017084 0.013465
0.88183 5.99330 2.57623 0.005572 -0.001595 0.004786
1.99364 7.70856 1.66965 -0.001482 -0.010925 0.029857
5.71907 0.84666 2.54068 0.004183 -0.014166 -0.017046
6.66177 2.60193 1.68657 0.004487 -0.012318 0.015606
5.72170 5.71592 2.54705 0.013239 0.010231 0.004710
6.71525 7.45201 1.67072 0.009371 -0.015880 0.024820
5.98547 2.25186 13.16794 -0.083074 -0.004175 0.077359
0.79341 0.16587 14.49286 -0.003717 0.006666 0.001199
7.49629 8.37409 16.28792 0.034084 -0.024434 -0.003668
1.43080 2.61144 15.77570 0.002995 0.001589 -0.023078
1.07833 6.00407 15.37812 -0.138793 0.010253 0.044196
7.89892 4.98232 17.98494 0.095471 0.182726 -0.036736
5.20440 5.58758 18.89557 0.400807 -0.225405 0.378827
3.60238 6.59590 16.59136 -0.313680 0.333088 0.351781
-----------------------------------------------------------------------------------
total drift: 0.001512 -0.008631 0.098103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2882941396 eV
energy without entropy= -846.3160261628 energy(sigma->0) = -846.29753815
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.503 2.113
5 0.623 0.994 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.603 0.915 0.461 1.979
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.629 0.987 0.503 2.119
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.509 2.102
14 0.626 0.995 0.523 2.145
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.124
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.918 0.443 1.975
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.599 0.892 0.433 1.924
29 0.622 0.950 0.468 2.041
30 0.619 0.950 0.472 2.042
31 0.608 0.912 0.444 1.965
32 1.239 2.974 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.235 2.973 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.233
39 1.236 2.996 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.235 2.973 0.005 4.213
42 1.234 2.991 0.005 4.231
43 1.235 3.005 0.006 4.246
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.973 0.009 4.221
49 1.232 3.000 0.005 4.236
50 1.235 2.988 0.006 4.228
51 1.239 2.993 0.006 4.238
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.002 0.005 4.240
62 1.242 2.946 0.006 4.195
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.234
74 1.238 3.000 0.006 4.244
75 1.232 3.004 0.005 4.241
76 1.242 2.943 0.007 4.191
77 1.231 3.005 0.005 4.241
78 1.242 2.970 0.007 4.220
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.962 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 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.010 0.004 4.243
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.241 2.949 0.006 4.196
93 1.231 3.007 0.005 4.243
94 1.236 2.986 0.009 4.232
95 1.226 2.986 0.004 4.216
96 1.245 2.977 0.010 4.232
97 1.244 2.950 0.011 4.204
98 1.246 2.955 0.011 4.213
99 1.244 2.969 0.011 4.224
100 1.245 2.941 0.010 4.196
101 1.243 2.970 0.011 4.224
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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.155 0.006 0.000 0.161
116 0.156 0.006 0.000 0.163
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.11 239.18 16.03 363.32
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): 1117.857
User time (sec): 848.006
System time (sec): 269.850
Elapsed time (sec): 1118.971
Maximum memory used (kb): 958404.
Average memory used (kb): N/A
Minor page faults: 410077
Major page faults: 0
Voluntary context switches: 35106