./iterations/neb0_image08_iter22_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 02:46:08
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 1.65
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 0.352 0.538- 39 1.63 43 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 0.318 0.598 0.615- 39 1.62 99 1.62 51 1.62 94 1.68
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 1.60 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 0.812 0.655 0.653- 92 1.65 97 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 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.220 0.653- 95 1.62 78 1.63 96 1.66 76 1.70
31 0.606 0.497 0.720- 95 1.63 100 1.64 92 1.65 101 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 0.189 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 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.68
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 0.689 0.562- 14 1.60 10 1.62
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 0.930 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 0.667 0.098 0.652- 17 1.65 30 1.70
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.63 3 1.65
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 0.718 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.593- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
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 0.665 0.576 0.662- 24 1.65 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.619 0.677- 117 0.97 10 1.68
95 0.559 0.344 0.699- 30 1.62 31 1.63
96 0.543 0.274 0.586- 110 0.99 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.65
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.161 0.649 0.623- 114 0.97 10 1.62
100 0.732 0.452 0.762- 115 0.96 31 1.64
101 0.508 0.583 0.767- 116 0.96 31 1.69
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 0.99
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 0.809 0.512 0.768- 100 0.96
116 0.534 0.574 0.806- 101 0.96
117 0.369 0.677 0.708- 94 0.97
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
0.303849160 0.089046020 0.609149400
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342054670 0.351671390 0.538148010
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318139980 0.598146780 0.614927320
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340840870 0.839834570 0.538958030
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812794870 0.122068710 0.616733840
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832765110 0.353620900 0.536159000
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812228030 0.655437750 0.652725020
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835900840 0.856321230 0.545132430
0.964437640 0.388342050 0.650661120
0.543920700 0.220400080 0.653168350
0.606262990 0.496701050 0.719639110
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305540730 0.188706090 0.552707350
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355470060 0.442807630 0.596352000
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193288090 0.406437200 0.514301930
0.261885800 0.073200270 0.356510000
0.150945070 0.073997410 0.637096780
0.008559350 0.147641230 0.336342060
0.896131630 0.231368130 0.657909920
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375717820 0.688541820 0.561817990
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372952090 0.943400630 0.591891120
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.182153000 0.866734310 0.519694530
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.930279320 0.543352280 0.677888020
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782243850 0.200098600 0.555870350
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916641100 0.429722440 0.586174910
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701050190 0.436898590 0.514510810
0.753356380 0.100451130 0.360046030
0.667251630 0.097540130 0.651522250
0.502812360 0.188906410 0.338139770
0.394764000 0.147924800 0.663056310
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.827375180 0.718273700 0.586546060
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885631000 0.978786050 0.593498490
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688508720 0.908236200 0.519266590
0.770772090 0.624976230 0.359995680
0.665055570 0.575785030 0.662474140
0.514737690 0.684396840 0.334435130
0.400861460 0.618643480 0.677023900
0.558592940 0.344391280 0.698738430
0.543345540 0.274358890 0.586059860
0.831144010 0.781352030 0.699235780
0.120988490 0.365291640 0.672359280
0.161020440 0.648934210 0.623329560
0.732348150 0.451936290 0.762405270
0.507528590 0.582787790 0.766950100
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
0.614184410 0.230976180 0.562049440
0.081345070 0.016939730 0.618616150
0.769342630 0.859305200 0.695220590
0.146878840 0.268056470 0.673389180
0.110506420 0.616231160 0.656478970
0.809297840 0.511851160 0.767591700
0.534083240 0.573624560 0.806178640
0.369326660 0.676534170 0.708229460
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
0.30384916 0.08904602 0.60914940
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34205467 0.35167139 0.53814801
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31813998 0.59814678 0.61492732
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34084087 0.83983457 0.53895803
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81279487 0.12206871 0.61673384
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83276511 0.35362090 0.53615900
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81222803 0.65543775 0.65272502
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83590084 0.85632123 0.54513243
0.96443764 0.38834205 0.65066112
0.54392070 0.22040008 0.65316835
0.60626299 0.49670105 0.71963911
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30554073 0.18870609 0.55270735
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35547006 0.44280763 0.59635200
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19328809 0.40643720 0.51430193
0.26188580 0.07320027 0.35651000
0.15094507 0.07399741 0.63709678
0.00855935 0.14764123 0.33634206
0.89613163 0.23136813 0.65790992
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37571782 0.68854182 0.56181799
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37295209 0.94340063 0.59189112
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18215300 0.86673431 0.51969453
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93027932 0.54335228 0.67788802
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78224385 0.20009860 0.55587035
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91664110 0.42972244 0.58617491
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70105019 0.43689859 0.51451081
0.75335638 0.10045113 0.36004603
0.66725163 0.09754013 0.65152225
0.50281236 0.18890641 0.33813977
0.39476400 0.14792480 0.66305631
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82737518 0.71827370 0.58654606
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88563100 0.97878605 0.59349849
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68850872 0.90823620 0.51926659
0.77077209 0.62497623 0.35999568
0.66505557 0.57578503 0.66247414
0.51473769 0.68439684 0.33443513
0.40086146 0.61864348 0.67702390
0.55859294 0.34439128 0.69873843
0.54334554 0.27435889 0.58605986
0.83114401 0.78135203 0.69923578
0.12098849 0.36529164 0.67235928
0.16102044 0.64893421 0.62332956
0.73234815 0.45193629 0.76240527
0.50752859 0.58278779 0.76695010
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
0.61418441 0.23097618 0.56204944
0.08134507 0.01693973 0.61861615
0.76934263 0.85930520 0.69522059
0.14687884 0.26805647 0.67338918
0.11050642 0.61623116 0.65647897
0.80929784 0.51185116 0.76759170
0.53408324 0.57362456 0.80617864
0.36932666 0.67653417 0.70822946
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96080345 0.86769291 14.27095722
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33309016 3.42679856 12.60755937
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10005777 5.82853363 14.40632048
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.32126251 8.18361680 12.62653626
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92013331 1.18947657 14.44864305
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11472972 3.44579521 12.56096148
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91460984 6.38679518 15.29183290
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14528527 8.34426809 12.77118813
9.39778898 3.78412920 15.24348051
5.30013736 2.14764891 15.30221909
5.90762058 4.84001398 16.85947478
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97728665 1.83881253 12.94865093
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46381402 4.31485925 13.97114382
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88346100 3.96045414 12.04890104
2.55189904 0.71328685 8.35220220
1.47085706 0.72105444 14.92569949
0.08340505 1.43866339 7.87971415
8.73219336 2.25452510 15.41330307
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66111467 6.70937183 13.16209209
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63416451 9.19279763 13.86663575
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77495712 8.44573647 12.17523715
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.06493938 5.29459849 15.88134361
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62243439 1.94982479 13.02275268
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93204420 4.18735297 13.73271822
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83125739 4.25727967 12.05379461
7.34094564 0.97882796 8.43504318
6.50191340 0.95046224 15.26365479
4.89956454 1.84076451 7.92183033
3.84670674 1.44142659 15.53387105
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.06220851 6.99908878 13.74141340
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62987187 9.53760448 13.90429270
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70904929 8.85014417 12.16521151
7.51064989 6.08996838 8.43386359
6.48051429 5.61063358 15.52023216
5.01576877 6.66898182 7.83503921
3.90612234 6.02826004 15.86109928
5.44310836 3.35585884 16.36982034
5.29453281 2.67344082 13.73002286
8.09893320 7.61374421 16.38147210
1.17895056 3.55951863 15.75181806
1.56903469 6.32342260 14.60316547
7.13623473 4.40381183 17.86138670
4.94552099 5.67887072 17.96786152
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
5.98480943 2.25070581 13.16751442
0.79265239 0.16506615 14.49274121
7.49672078 8.37334485 16.28740551
1.43123442 2.61202802 15.77594622
1.07680992 6.00475362 15.37977924
7.88605713 4.98764150 17.98289272
5.20427800 5.58958127 18.88689520
3.59883716 6.59236544 16.59217316
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4234902E+04 (-0.2386034E+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 = 46069.63728960
-Hartree energ DENC = -76179.71573929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78181792
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01638503
eigenvalues EBANDS = -1927.87724251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.90242715 eV
energy without entropy = 4234.88604212 energy(sigma->0) = 4234.89696547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4661333E+04 (-0.4561909E+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 = 46069.63728960
-Hartree energ DENC = -76179.71573929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78181792
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01220847
eigenvalues EBANDS = -6589.20558424
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.43009114 eV
energy without entropy = -426.44229961 energy(sigma->0) = -426.43416063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161738E+03 (-0.5139585E+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 = 46069.63728960
-Hartree energ DENC = -76179.71573929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78181792
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13381274
eigenvalues EBANDS = -7105.50096215
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.60386478 eV
energy without entropy = -942.73767752 energy(sigma->0) = -942.64846903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1234377E+02 (-0.1229918E+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 = 46069.63728960
-Hartree energ DENC = -76179.71573929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78181792
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14075835
eigenvalues EBANDS = -7117.85167833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.94763535 eV
energy without entropy = -955.08839370 energy(sigma->0) = -954.99455480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3963595E+00 (-0.3958559E+00)
number of electron 560.0000487 magnetization
augmentation part 51.8912098 magnetization
Broyden mixing:
rms(total) = 0.81135E+01 rms(broyden)= 0.81078E+01
rms(prec ) = 0.84262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -76179.71573929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78181792
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13967116
eigenvalues EBANDS = -7118.24695066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.34399487 eV
energy without entropy = -955.48366603 energy(sigma->0) = -955.39055193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080236E+03 (-0.4710911E+02)
number of electron 560.0000410 magnetization
augmentation part 42.2459325 magnetization
Broyden mixing:
rms(total) = 0.37556E+01 rms(broyden)= 0.37532E+01
rms(prec ) = 0.37894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -77504.44853268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.61683123
PAW double counting = 45828.36190651 -45431.71309399
entropy T*S EENTRO = 0.09770296
eigenvalues EBANDS = -5745.58970086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.32042624 eV
energy without entropy = -847.41812920 energy(sigma->0) = -847.35299389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5490877E+00 (-0.1473957E+01)
number of electron 560.0000407 magnetization
augmentation part 41.5630327 magnetization
Broyden mixing:
rms(total) = 0.14748E+01 rms(broyden)= 0.14746E+01
rms(prec ) = 0.15036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
1.2519 1.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -77722.65867420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.70226459
PAW double counting = 65314.90102838 -64917.92303600
entropy T*S EENTRO = 0.05711085
eigenvalues EBANDS = -5538.20449278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77133857 eV
energy without entropy = -846.82844942 energy(sigma->0) = -846.79037552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3480070E+00 (-0.1018184E+00)
number of electron 560.0000408 magnetization
augmentation part 41.7532558 magnetization
Broyden mixing:
rms(total) = 0.60629E+00 rms(broyden)= 0.60601E+00
rms(prec ) = 0.62892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
1.0730 1.0730 2.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -77835.17660776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.77599794
PAW double counting = 75659.15624232 -75262.18249173
entropy T*S EENTRO = 0.09991027
eigenvalues EBANDS = -5429.45084320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42333156 eV
energy without entropy = -846.52324184 energy(sigma->0) = -846.45663499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) : 0.2684658E-01 (-0.7262208E-01)
number of electron 560.0000408 magnetization
augmentation part 41.7255448 magnetization
Broyden mixing:
rms(total) = 0.18858E+00 rms(broyden)= 0.18812E+00
rms(prec ) = 0.20539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
2.4981 1.1055 1.1055 0.6661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -77930.08839296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.62281528
PAW double counting = 82080.56387688 -81684.03858175
entropy T*S EENTRO = 0.06332762
eigenvalues EBANDS = -5338.87399065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39648499 eV
energy without entropy = -846.45981261 energy(sigma->0) = -846.41759420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.3956668E-01 (-0.3298666E-01)
number of electron 560.0000407 magnetization
augmentation part 41.6866790 magnetization
Broyden mixing:
rms(total) = 0.14152E+00 rms(broyden)= 0.14140E+00
rms(prec ) = 0.15664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
2.4991 1.1256 1.1256 0.6755 0.6755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -77965.79286064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86415630
PAW double counting = 83101.57208993 -82705.13830159
entropy T*S EENTRO = 0.06782284
eigenvalues EBANDS = -5304.28428573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35691831 eV
energy without entropy = -846.42474115 energy(sigma->0) = -846.37952592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1326461E-01 (-0.1473595E-01)
number of electron 560.0000408 magnetization
augmentation part 41.6775376 magnetization
Broyden mixing:
rms(total) = 0.14298E+00 rms(broyden)= 0.14248E+00
rms(prec ) = 0.16239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
2.5465 1.1535 1.1535 0.7674 0.7674 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -77974.80172888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96703591
PAW double counting = 82886.30350524 -82489.84342707
entropy T*S EENTRO = 0.06622757
eigenvalues EBANDS = -5295.38972707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34365370 eV
energy without entropy = -846.40988128 energy(sigma->0) = -846.36572956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3795
total energy-change (2. order) : 0.9683666E-02 (-0.4744666E-02)
number of electron 560.0000408 magnetization
augmentation part 41.6756310 magnetization
Broyden mixing:
rms(total) = 0.10514E+00 rms(broyden)= 0.10428E+00
rms(prec ) = 0.12376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.5467 1.3263 1.0860 0.8833 0.8833 0.6347 0.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -77986.66826380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14821293
PAW double counting = 82822.10150911 -82425.62179284
entropy T*S EENTRO = 0.08157221
eigenvalues EBANDS = -5283.72966822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33397004 eV
energy without entropy = -846.41554225 energy(sigma->0) = -846.36116077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1623883E-01 (-0.1964592E-02)
number of electron 560.0000407 magnetization
augmentation part 41.6744500 magnetization
Broyden mixing:
rms(total) = 0.91812E-01 rms(broyden)= 0.91613E-01
rms(prec ) = 0.11260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0430
2.5544 1.3870 1.0254 1.0254 1.0833 0.7115 0.2786 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -77997.49992649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23130472
PAW double counting = 82608.14589716 -82211.63483815
entropy T*S EENTRO = 0.09470307
eigenvalues EBANDS = -5273.00933210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31773120 eV
energy without entropy = -846.41243427 energy(sigma->0) = -846.34929889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3867
total energy-change (2. order) : 0.1596755E-01 (-0.1226368E-02)
number of electron 560.0000408 magnetization
augmentation part 41.6730614 magnetization
Broyden mixing:
rms(total) = 0.60476E-01 rms(broyden)= 0.60295E-01
rms(prec ) = 0.79805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0649
2.5460 1.3504 1.3504 1.2927 1.0942 0.7082 0.7082 0.2668 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78006.78982959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28453964
PAW double counting = 82496.32707151 -82099.79607185
entropy T*S EENTRO = 0.10534242
eigenvalues EBANDS = -5263.78727637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30176365 eV
energy without entropy = -846.40710607 energy(sigma->0) = -846.33687779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4569
total energy-change (2. order) : 0.5834977E-02 (-0.7719916E-02)
number of electron 560.0000407 magnetization
augmentation part 41.6736654 magnetization
Broyden mixing:
rms(total) = 0.79201E-01 rms(broyden)= 0.78406E-01
rms(prec ) = 0.90562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0101
2.5607 1.7425 1.1493 1.1493 1.0037 1.0037 0.4691 0.4691 0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78020.96662842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31704753
PAW double counting = 82375.49802112 -81978.94210171
entropy T*S EENTRO = 0.12141416
eigenvalues EBANDS = -5249.67814195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29592868 eV
energy without entropy = -846.41734284 energy(sigma->0) = -846.33640006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.5705636E-02 (-0.1733629E-02)
number of electron 560.0000408 magnetization
augmentation part 41.6705434 magnetization
Broyden mixing:
rms(total) = 0.59624E-01 rms(broyden)= 0.59022E-01
rms(prec ) = 0.71837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
2.5372 2.1298 1.1241 1.1241 1.0229 1.0229 0.8406 0.4616 0.4616 0.2590
0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78028.56215209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41889283
PAW double counting = 82278.57464933 -81882.00543278
entropy T*S EENTRO = 0.12259169
eigenvalues EBANDS = -5242.19323261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29022304 eV
energy without entropy = -846.41281473 energy(sigma->0) = -846.33108694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.3791701E-02 (-0.1625815E-02)
number of electron 560.0000407 magnetization
augmentation part 41.6698996 magnetization
Broyden mixing:
rms(total) = 0.37593E-01 rms(broyden)= 0.37219E-01
rms(prec ) = 0.44798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
2.4994 2.3742 1.3640 1.3640 1.0423 1.0423 0.7712 0.7712 0.4359 0.4359
0.2573 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78039.84502659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46008697
PAW double counting = 82196.45209538 -81799.86378489
entropy T*S EENTRO = 0.13324264
eigenvalues EBANDS = -5230.97750543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28643134 eV
energy without entropy = -846.41967398 energy(sigma->0) = -846.33084555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3957
total energy-change (2. order) :-0.3021209E-03 (-0.1032024E-02)
number of electron 560.0000407 magnetization
augmentation part 41.6694271 magnetization
Broyden mixing:
rms(total) = 0.34015E-01 rms(broyden)= 0.33608E-01
rms(prec ) = 0.44357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0512
2.5594 2.5594 1.3331 1.3331 1.1051 1.1051 0.7989 0.7989 0.5784 0.4899
0.4899 0.2570 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78047.97788943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50787146
PAW double counting = 82159.55994184 -81762.95777636
entropy T*S EENTRO = 0.13584772
eigenvalues EBANDS = -5222.90918927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28673346 eV
energy without entropy = -846.42258118 energy(sigma->0) = -846.33201603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.6231095E-03 (-0.1182907E-02)
number of electron 560.0000407 magnetization
augmentation part 41.6708742 magnetization
Broyden mixing:
rms(total) = 0.23951E-01 rms(broyden)= 0.23772E-01
rms(prec ) = 0.27681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0163
2.5496 2.5496 1.2602 1.2602 1.1604 1.1604 0.9566 0.7939 0.7939 0.4488
0.4488 0.2571 0.2571 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78059.35051419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53156398
PAW double counting = 82138.37345126 -81741.75612468
entropy T*S EENTRO = 0.14073348
eigenvalues EBANDS = -5211.57968078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28611035 eV
energy without entropy = -846.42684383 energy(sigma->0) = -846.33302151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) :-0.1077375E-02 (-0.6110063E-03)
number of electron 560.0000407 magnetization
augmentation part 41.6712420 magnetization
Broyden mixing:
rms(total) = 0.32803E-01 rms(broyden)= 0.32593E-01
rms(prec ) = 0.39475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
2.6639 2.4670 1.3344 1.3344 1.2372 1.2372 1.0041 0.7925 0.7925 0.4677
0.4677 0.3928 0.3928 0.2571 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78061.10877114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53176169
PAW double counting = 82128.71940996 -81732.10050563
entropy T*S EENTRO = 0.14247541
eigenvalues EBANDS = -5209.82601861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28718773 eV
energy without entropy = -846.42966313 energy(sigma->0) = -846.33467953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.7813907E-03 (-0.1671736E-03)
number of electron 560.0000407 magnetization
augmentation part 41.6716918 magnetization
Broyden mixing:
rms(total) = 0.33917E-01 rms(broyden)= 0.33899E-01
rms(prec ) = 0.40986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
3.2800 2.5404 1.3809 1.3809 1.2566 1.1875 0.9468 0.9468 0.8798 0.6273
0.6273 0.4443 0.4443 0.4504 0.2571 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78064.81418311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54114268
PAW double counting = 82134.39589565 -81737.77405094
entropy T*S EENTRO = 0.14228241
eigenvalues EBANDS = -5206.13351640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28796912 eV
energy without entropy = -846.43025153 energy(sigma->0) = -846.33539659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) :-0.1296927E-02 (-0.1584961E-03)
number of electron 560.0000407 magnetization
augmentation part 41.6712637 magnetization
Broyden mixing:
rms(total) = 0.93035E-02 rms(broyden)= 0.88750E-02
rms(prec ) = 0.11042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
3.3468 2.5673 1.4163 1.4163 1.5699 1.0932 1.0932 1.0937 0.7899 0.7899
0.6017 0.6017 0.5142 0.4460 0.4460 0.2571 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78072.16284528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57217655
PAW double counting = 82140.11366314 -81743.48823519
entropy T*S EENTRO = 0.14198612
eigenvalues EBANDS = -5198.82047197
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28926604 eV
energy without entropy = -846.43125217 energy(sigma->0) = -846.33659475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2265803E-02 (-0.1056517E-03)
number of electron 560.0000407 magnetization
augmentation part 41.6710879 magnetization
Broyden mixing:
rms(total) = 0.66177E-02 rms(broyden)= 0.65627E-02
rms(prec ) = 0.81483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
3.2383 2.6194 1.9986 1.3601 1.3601 1.1647 1.1647 1.0332 0.8884 0.8884
0.6874 0.6874 0.5379 0.5379 0.4495 0.4495 0.2571 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78075.43861441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57897617
PAW double counting = 82161.10877860 -81764.48639506
entropy T*S EENTRO = 0.14203297
eigenvalues EBANDS = -5195.55077070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29153185 eV
energy without entropy = -846.43356481 energy(sigma->0) = -846.33887617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1773022E-02 (-0.5793910E-04)
number of electron 560.0000407 magnetization
augmentation part 41.6702901 magnetization
Broyden mixing:
rms(total) = 0.64283E-02 rms(broyden)= 0.64032E-02
rms(prec ) = 0.78147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
4.1931 2.6199 1.8709 1.8709 1.2798 1.2798 1.0558 1.0558 1.0688 1.0688
0.8061 0.6142 0.6142 0.5487 0.5487 0.4471 0.4471 0.2571 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78077.89721149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58635990
PAW double counting = 82173.43431753 -81776.81539921
entropy T*S EENTRO = 0.14226326
eigenvalues EBANDS = -5193.09809544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29330487 eV
energy without entropy = -846.43556813 energy(sigma->0) = -846.34072595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) :-0.1570629E-02 (-0.6904484E-04)
number of electron 560.0000407 magnetization
augmentation part 41.6702582 magnetization
Broyden mixing:
rms(total) = 0.91162E-02 rms(broyden)= 0.90890E-02
rms(prec ) = 0.10497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
4.4929 2.6368 1.8741 1.8741 1.3778 1.3778 1.0884 1.0884 0.9138 0.9138
0.9227 0.7699 0.6168 0.6168 0.5564 0.5564 0.4468 0.4468 0.2571 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78081.33031273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59342151
PAW double counting = 82164.77256526 -81768.15160945
entropy T*S EENTRO = 0.14365848
eigenvalues EBANDS = -5189.67705915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29487550 eV
energy without entropy = -846.43853398 energy(sigma->0) = -846.34276166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.4025892E-03 (-0.2997903E-04)
number of electron 560.0000407 magnetization
augmentation part 41.6702288 magnetization
Broyden mixing:
rms(total) = 0.36615E-02 rms(broyden)= 0.36026E-02
rms(prec ) = 0.40859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
5.4329 2.6516 2.2682 1.4567 1.4567 1.0331 1.0331 1.2661 1.0780 1.0780
0.9843 0.9843 0.6189 0.6189 0.6199 0.6199 0.5114 0.4455 0.4455 0.2571
0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78081.81352670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59396753
PAW double counting = 82174.26221977 -81777.64284300
entropy T*S EENTRO = 0.14317325
eigenvalues EBANDS = -5189.19272953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29527809 eV
energy without entropy = -846.43845134 energy(sigma->0) = -846.34300250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4211446E-03 (-0.1663124E-04)
number of electron 560.0000407 magnetization
augmentation part 41.6703626 magnetization
Broyden mixing:
rms(total) = 0.24558E-02 rms(broyden)= 0.24327E-02
rms(prec ) = 0.27958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
5.8451 2.7475 2.4385 1.6489 1.6489 1.3262 1.3262 1.0010 1.0010 1.0562
1.0562 0.8134 0.8134 0.6213 0.6213 0.6377 0.6377 0.5276 0.4460 0.4460
0.2571 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78082.84764385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59587099
PAW double counting = 82180.78766916 -81784.16872040
entropy T*S EENTRO = 0.14310369
eigenvalues EBANDS = -5188.16043942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29569923 eV
energy without entropy = -846.43880292 energy(sigma->0) = -846.34340046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.3538644E-03 (-0.5177698E-05)
number of electron 560.0000407 magnetization
augmentation part 41.6703824 magnetization
Broyden mixing:
rms(total) = 0.18554E-02 rms(broyden)= 0.18355E-02
rms(prec ) = 0.23980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
6.7374 2.6462 2.6011 1.6078 1.6078 1.3630 1.3630 1.0403 1.0403 1.2165
0.9707 0.9707 0.9722 0.6199 0.6199 0.7393 0.7393 0.2571 0.2571 0.4459
0.4459 0.6105 0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78083.41670315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59483310
PAW double counting = 82182.93097842 -81786.31287612
entropy T*S EENTRO = 0.14304883
eigenvalues EBANDS = -5187.58979476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29605310 eV
energy without entropy = -846.43910193 energy(sigma->0) = -846.34373604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1813780E-03 (-0.2171463E-05)
number of electron 560.0000407 magnetization
augmentation part 41.6703338 magnetization
Broyden mixing:
rms(total) = 0.10739E-02 rms(broyden)= 0.10716E-02
rms(prec ) = 0.13078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
7.1479 2.8278 2.4542 2.3459 1.4109 1.4109 1.2136 1.2136 1.0603 1.0603
1.1359 1.1359 0.9714 0.8510 0.8510 0.6196 0.6196 0.6173 0.6173 0.2571
0.2571 0.4459 0.4459 0.5256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78083.69111689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59551658
PAW double counting = 82181.80966177 -81785.19190387
entropy T*S EENTRO = 0.14295803
eigenvalues EBANDS = -5187.31581068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29623447 eV
energy without entropy = -846.43919251 energy(sigma->0) = -846.34388715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7122069E-04 (-0.9076271E-06)
number of electron 560.0000407 magnetization
augmentation part 41.6703054 magnetization
Broyden mixing:
rms(total) = 0.10290E-02 rms(broyden)= 0.10278E-02
rms(prec ) = 0.11892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
7.5234 3.3462 2.5613 1.6848 1.6848 1.4030 1.4030 1.3511 1.0973 1.0973
0.9788 0.9788 1.0199 1.0199 0.9170 0.9170 0.6197 0.6197 0.6251 0.6251
0.2571 0.2571 0.4459 0.4459 0.5272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78083.71844980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59567905
PAW double counting = 82181.13408010 -81784.51631658
entropy T*S EENTRO = 0.14294617
eigenvalues EBANDS = -5187.28870522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29630569 eV
energy without entropy = -846.43925187 energy(sigma->0) = -846.34395442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4205199E-04 (-0.7768378E-06)
number of electron 560.0000407 magnetization
augmentation part 41.6702903 magnetization
Broyden mixing:
rms(total) = 0.57586E-03 rms(broyden)= 0.55726E-03
rms(prec ) = 0.70077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
7.8640 3.4083 2.5900 2.1595 2.1595 1.4580 1.4580 1.1881 1.1881 1.0110
1.0110 1.0830 1.0830 0.9140 0.9140 0.8023 0.8023 0.6199 0.6199 0.6390
0.6390 0.2571 0.2571 0.4459 0.4459 0.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78083.70552436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59563351
PAW double counting = 82182.40952162 -81785.79188210
entropy T*S EENTRO = 0.14287759
eigenvalues EBANDS = -5187.30143459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29634775 eV
energy without entropy = -846.43922533 energy(sigma->0) = -846.34397361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1255420E-04 (-0.4183322E-06)
number of electron 560.0000407 magnetization
augmentation part 41.6703069 magnetization
Broyden mixing:
rms(total) = 0.26767E-03 rms(broyden)= 0.26578E-03
rms(prec ) = 0.29409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
7.8386 3.6081 2.5683 2.0047 1.7232 1.7232 1.4237 1.4237 1.2671 1.2671
1.0066 1.0066 1.1028 0.9431 0.9431 0.9266 0.6199 0.6199 0.8036 0.2571
0.2571 0.7063 0.6289 0.6289 0.4459 0.4459 0.5283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78083.76957105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59566551
PAW double counting = 82182.37061859 -81785.75288616
entropy T*S EENTRO = 0.14291142
eigenvalues EBANDS = -5187.23755920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29636030 eV
energy without entropy = -846.43927172 energy(sigma->0) = -846.34399744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7168856E-05 (-0.1483246E-06)
number of electron 560.0000407 magnetization
augmentation part 41.6703069 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.63728960
-Hartree energ DENC = -78083.75242539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59569085
PAW double counting = 82181.86553476 -81785.24777415
entropy T*S EENTRO = 0.14286740
eigenvalues EBANDS = -5187.25472152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29636747 eV
energy without entropy = -846.43923487 energy(sigma->0) = -846.34398994
--------------------------------------------------------------------------------------------------------
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 -90.0709 2 -90.0882 3 -90.1256 4 -89.8991 5 -89.9605
6 -90.0837 7 -90.3364 8 -90.0236 9 -90.0452 10 -89.7608
11 -89.8990 12 -90.2232 13 -90.0821 14 -90.0755 15 -90.2009
16 -90.0482 17 -90.9740 18 -89.9028 19 -90.1630 20 -90.0517
21 -90.2679 22 -89.9990 23 -89.9768 24 -90.6143 25 -89.9040
26 -90.3313 27 -90.0629 28 -91.0570 29 -90.6580 30 -90.5378
31 -90.3038 32 -75.4530 33 -76.0806 34 -75.9628 35 -75.9997
36 -76.4492 37 -75.9061 38 -75.9590 39 -75.7765 40 -75.9642
41 -76.0613 42 -75.9858 43 -75.7160 44 -75.9461 45 -76.2381
46 -75.9184 47 -76.5375 48 -75.4353 49 -75.9168 50 -75.9198
51 -76.0135 52 -76.4366 53 -76.0341 54 -75.9760 55 -76.0846
56 -75.9721 57 -76.0969 58 -75.9824 59 -76.1480 60 -75.9176
61 -75.8867 62 -76.3722 63 -75.4417 64 -76.2485 65 -75.9246
66 -76.7263 67 -76.4817 68 -76.1819 69 -75.9254 70 -76.4186
71 -75.9836 72 -76.1891 73 -75.9776 74 -76.3541 75 -75.9937
76 -76.4965 77 -76.0417 78 -76.1413 79 -75.4399 80 -75.8713
81 -75.9070 82 -76.3608 83 -76.4870 84 -75.9765 85 -75.9538
86 -76.7498 87 -75.9939 88 -76.3314 89 -75.9900 90 -76.2422
91 -75.9314 92 -76.0976 93 -75.9455 94 -75.8281 95 -76.3168
96 -76.2251 97 -76.1099 98 -76.1774 99 -75.6689 100 -75.8401
101 -75.9774 102 -38.9337 103 -40.6815 104 -38.9472 105 -40.6612
106 -38.9159 107 -40.7077 108 -38.9343 109 -40.7145 110 -40.1843
111 -40.2139 112 -40.3538 113 -40.0304 114 -39.8321 115 -40.3074
116 -40.3822 117 -39.9859
E-fermi : -2.2826 XC(G=0): -6.1332 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2034 2.00000
2 -21.6685 2.00000
3 -21.6042 2.00000
4 -21.5066 2.00000
5 -21.4909 2.00000
6 -21.3889 2.00000
7 -21.3586 2.00000
8 -21.3248 2.00000
9 -21.2975 2.00000
10 -21.2790 2.00000
11 -21.2497 2.00000
12 -21.2301 2.00000
13 -21.1845 2.00000
14 -21.0885 2.00000
15 -21.0240 2.00000
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24 -20.6822 2.00000
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26 -20.4995 2.00000
27 -20.4472 2.00000
28 -20.3855 2.00000
29 -20.3381 2.00000
30 -20.3048 2.00000
31 -20.2871 2.00000
32 -20.2542 2.00000
33 -20.2405 2.00000
34 -20.1998 2.00000
35 -20.1472 2.00000
36 -20.0951 2.00000
37 -20.0893 2.00000
38 -20.0882 2.00000
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40 -20.0316 2.00000
41 -20.0144 2.00000
42 -19.9373 2.00000
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44 -19.8999 2.00000
45 -19.8632 2.00000
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47 -19.8139 2.00000
48 -19.7877 2.00000
49 -19.7597 2.00000
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51 -19.7158 2.00000
52 -19.7065 2.00000
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54 -19.6821 2.00000
55 -19.6628 2.00000
56 -19.6469 2.00000
57 -19.6433 2.00000
58 -19.6357 2.00000
59 -19.6151 2.00000
60 -19.6144 2.00000
61 -19.6048 2.00000
62 -19.5988 2.00000
63 -19.5953 2.00000
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67 -19.5452 2.00000
68 -19.5278 2.00000
69 -19.5246 2.00000
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79 -10.6017 2.00000
80 -10.5136 2.00000
81 -10.3267 2.00000
82 -9.9451 2.00000
83 -9.9299 2.00000
84 -9.8934 2.00000
85 -9.8106 2.00000
86 -9.7612 2.00000
87 -9.7252 2.00000
88 -9.6889 2.00000
89 -9.6629 2.00000
90 -9.5968 2.00000
91 -9.5360 2.00000
92 -9.2875 2.00000
93 -9.0165 2.00000
94 -8.8825 2.00000
95 -8.8662 2.00000
96 -8.7755 2.00000
97 -8.7319 2.00000
98 -8.7112 2.00000
99 -8.6133 2.00000
100 -8.5943 2.00000
101 -8.5408 2.00000
102 -8.4898 2.00000
103 -8.4273 2.00000
104 -8.3770 2.00000
105 -8.2941 2.00000
106 -8.2564 2.00000
107 -8.1951 2.00000
108 -8.1384 2.00000
109 -8.0311 2.00000
110 -7.9998 2.00000
111 -7.9938 2.00000
112 -7.9664 2.00000
113 -7.8914 2.00000
114 -7.8844 2.00000
115 -7.8570 2.00000
116 -7.8188 2.00000
117 -7.7963 2.00000
118 -7.7795 2.00000
119 -7.7399 2.00000
120 -7.6976 2.00000
121 -7.6756 2.00000
122 -7.6430 2.00000
123 -7.6305 2.00000
124 -7.6055 2.00000
125 -7.5836 2.00000
126 -7.5175 2.00000
127 -7.5056 2.00000
128 -7.4849 2.00000
129 -7.4596 2.00000
130 -7.4536 2.00000
131 -7.4354 2.00000
132 -7.3758 2.00000
133 -7.3362 2.00000
134 -7.3132 2.00000
135 -7.3068 2.00000
136 -7.2437 2.00000
137 -7.2137 2.00000
138 -7.1610 2.00000
139 -6.9630 2.00000
140 -6.8579 2.00000
141 -6.7412 2.00000
142 -6.3719 2.00000
143 -6.0622 2.00000
144 -5.8097 2.00000
145 -5.7180 2.00000
146 -5.6661 2.00000
147 -5.6404 2.00000
148 -5.5773 2.00000
149 -5.4941 2.00000
150 -5.4605 2.00000
151 -5.4260 2.00000
152 -5.3890 2.00000
153 -5.3662 2.00000
154 -5.3325 2.00000
155 -5.3113 2.00000
156 -5.2772 2.00000
157 -5.2583 2.00000
158 -5.2470 2.00000
159 -5.2248 2.00000
160 -5.2095 2.00000
161 -5.1977 2.00000
162 -5.1488 2.00000
163 -5.1202 2.00000
164 -5.1119 2.00000
165 -5.0896 2.00000
166 -5.0808 2.00000
167 -5.0514 2.00000
168 -4.9728 2.00000
169 -4.9365 2.00000
170 -4.9311 2.00000
171 -4.9072 2.00000
172 -4.8858 2.00000
173 -4.8693 2.00000
174 -4.8306 2.00000
175 -4.8041 2.00000
176 -4.7960 2.00000
177 -4.7728 2.00000
178 -4.7377 2.00000
179 -4.6904 2.00000
180 -4.6875 2.00000
181 -4.6509 2.00000
182 -4.6355 2.00000
183 -4.6230 2.00000
184 -4.6087 2.00000
185 -4.5664 2.00000
186 -4.5416 2.00000
187 -4.5310 2.00000
188 -4.5223 2.00000
189 -4.5153 2.00000
190 -4.4997 2.00000
191 -4.4943 2.00000
192 -4.4603 2.00000
193 -4.4153 2.00000
194 -4.3975 2.00000
195 -4.3869 2.00000
196 -4.3749 2.00000
197 -4.3500 2.00000
198 -4.3339 2.00000
199 -4.3066 2.00000
200 -4.2645 2.00000
201 -4.2388 2.00000
202 -4.2065 2.00000
203 -4.1740 2.00000
204 -4.1454 2.00000
205 -4.1275 2.00000
206 -4.1120 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57495.58156 57582.48533-69008.61827 -3.03183 307.35569 -182.29718
Hartree 67625.30144 67329.19748-56871.04539 21.16395 300.95949 -72.05391
E(xc) -2610.81338 -2608.91861 -2610.47691 0.83519 -0.07002 -0.38436
Local ************************117990.03358 5.94087 -611.77177 212.99155
n-local -804.36026 -795.19502 -780.03691 -9.45745 -1.43597 -3.54970
augment 337.29762 331.05032 328.82597 -0.34435 0.34220 2.92430
Kinetic 10561.26031 10461.20675 10423.49439 -7.42710 3.24475 43.66507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -17.1077610 -26.4217737 -44.2263492 7.6792786 -1.3756300 1.2957590
in kB -12.3217218 -19.0300615 -31.8536581 5.5309362 -0.9907860 0.9332596
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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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-----------------------------------------------------------------------------------------------
-.889E+02 -.856E+02 0.374E+02 0.234E-12 0.242E-12 0.128E-11 0.890E+02 0.856E+02 -.373E+02 -.287E-02 -.642E-02 0.246E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.028892 0.060780 0.021299
3.58959 1.21708 7.20073 -0.067522 -0.049000 0.035481
2.96080 0.86769 14.27096 0.124037 0.038358 0.155695
0.92656 3.88259 3.51145 -0.027180 -0.000563 0.092802
0.85831 3.73111 10.84176 -0.051897 0.292298 -0.565741
3.37277 3.62283 5.36114 0.017914 0.005557 0.078960
3.33309 3.42680 12.60756 0.068904 -0.278615 -0.423600
1.20356 6.15965 8.95365 -0.041138 -0.132421 0.098505
3.64701 6.09212 7.18926 0.027785 0.013890 0.110617
3.10006 5.82853 14.40632 0.414245 0.094011 1.246309
1.05408 8.74028 3.43899 0.013168 0.004495 0.101095
0.80825 8.54511 10.86511 0.317801 -0.089473 -0.049330
3.45220 8.50379 5.35799 -0.000962 -0.041616 0.098504
3.32126 8.18362 12.62654 -0.065328 0.457656 -0.194390
6.03615 1.69686 9.06506 0.060994 -0.084270 -0.226035
8.42030 0.97298 7.22532 0.082075 0.004558 0.004779
7.92013 1.18948 14.44864 -0.163179 0.011664 0.103146
5.76205 3.60490 3.48479 0.009695 0.022638 0.090056
5.79472 4.14746 10.80471 -0.245400 0.843652 -0.330754
8.20043 3.39586 5.38124 0.033931 -0.005941 0.102374
8.11473 3.44580 12.56096 0.056739 0.005332 0.001148
6.10805 6.62384 9.02796 -0.049398 -0.064497 0.101911
8.48264 5.90085 7.15209 -0.005632 0.031303 0.086749
7.91461 6.38680 15.29183 0.158494 0.305581 0.086511
5.83325 8.48218 3.46283 -0.001680 0.017367 0.095580
5.69748 9.02149 10.85720 0.392320 -0.649940 0.517714
8.29882 8.29484 5.30974 0.011879 -0.013173 0.133709
8.14529 8.34427 12.77119 -0.026286 -0.081288 0.047579
9.39779 3.78413 15.24348 0.053096 0.015923 -0.021876
5.30014 2.14765 15.30222 -0.096890 -0.200800 -0.200352
5.90762 4.84001 16.85947 -0.465367 0.393355 0.602226
0.64439 0.17696 2.42622 -0.009897 -0.008729 -0.035705
0.74100 0.30869 10.27768 -0.123675 -0.012175 -0.053594
2.88448 2.37469 6.29324 -0.004473 0.043528 -0.024914
2.97729 1.83881 12.94865 0.003229 0.188693 0.060336
1.45151 2.64674 2.52576 0.006925 0.005549 -0.045952
1.46876 2.72366 9.72716 -0.042006 -0.083603 -0.026127
4.02164 4.79926 6.28100 0.009716 -0.109271 -0.060680
3.46381 4.31486 13.97114 0.015927 -0.106330 -0.013516
4.47974 3.03892 4.31776 0.058332 -0.021676 -0.054456
4.31661 3.68215 11.26569 -0.581326 -0.630477 1.574058
2.11706 4.27240 4.55941 -0.073507 0.018941 -0.058064
1.88346 3.96045 12.04890 0.022343 0.034757 0.126090
2.55190 0.71329 8.35220 0.040751 -0.002572 -0.029644
1.47086 0.72105 14.92570 0.035766 0.014747 -0.032114
0.08341 1.43866 7.87971 -0.027388 0.021034 -0.038866
8.73219 2.25453 15.41330 -0.044818 0.012794 0.029153
0.44175 5.09899 2.57529 0.005427 -0.001515 -0.022718
0.63773 5.16482 10.10864 -0.229320 0.104457 -0.310398
2.95125 7.26048 6.28911 -0.023519 0.083544 -0.069553
3.66111 6.70937 13.16209 0.116753 -0.037854 -0.247297
1.56248 7.45987 2.50371 0.002997 -0.015142 -0.037948
1.35048 7.61258 9.66019 -0.038627 0.080007 0.043430
4.05657 9.69745 6.29069 0.017680 -0.065916 -0.046745
3.63416 9.19280 13.86664 -0.030140 -0.004700 -0.050422
4.59099 7.91576 4.35308 0.063585 0.007184 -0.046753
4.23281 8.50859 11.33557 0.344514 0.138168 -0.332329
2.22236 9.13945 4.50719 -0.070700 0.020019 -0.060039
1.77496 8.44574 12.17524 -0.003841 -0.048277 0.028495
2.64685 5.65476 8.40204 0.023497 0.022232 -0.052686
0.22681 6.28753 7.66557 0.004691 0.042075 -0.052308
9.06494 5.29460 15.88134 -0.383501 -0.043087 -0.014838
5.38392 9.65427 2.45359 0.029076 -0.018595 -0.032110
5.55520 0.81078 10.34841 0.080363 -0.060047 0.254868
7.91224 1.92803 6.01403 -0.025375 0.066013 -0.031729
7.62243 1.94982 13.02275 -0.028055 0.066220 -0.003847
6.28554 2.33641 2.54176 -0.005968 -0.007779 -0.037795
6.36658 3.19261 9.61539 0.062515 -0.049155 0.190535
8.51294 4.36385 6.64820 -0.007362 -0.107398 -0.089130
8.93204 4.18735 13.73272 -0.074912 -0.003551 -0.017197
9.44878 3.23774 4.36018 0.095781 -0.016484 -0.080672
9.16950 3.21020 11.41731 1.212244 -0.285951 -1.800580
6.92645 3.97821 4.56292 -0.073411 0.021850 -0.055463
6.83126 4.25728 12.05379 -0.006822 0.028178 0.075538
7.34095 0.97883 8.43504 -0.103918 0.030892 0.069580
6.50191 0.95046 15.26365 -0.111154 0.460658 0.127004
4.89956 1.84076 7.92183 0.040947 0.014644 0.052879
3.84671 1.44143 15.53387 0.088738 0.140077 -0.011159
5.34721 4.79373 2.48188 0.014525 0.009836 -0.051460
5.67529 5.67096 10.26805 -0.179810 0.036156 -0.304778
7.99725 6.80777 5.89551 -0.019774 0.073730 -0.069101
8.06221 6.99909 13.74141 -0.187058 -0.064744 0.153319
6.32564 7.19929 2.52386 0.009953 -0.000663 -0.034650
6.26555 8.12359 9.63228 -0.017650 0.111052 -0.061472
8.61515 9.23336 6.60173 0.003597 -0.079172 -0.066916
8.62987 9.53760 13.90429 -0.036772 -0.043001 0.012782
9.54610 8.16156 4.28925 0.096633 -0.006092 -0.076632
9.07397 8.10290 11.39116 -0.774513 0.235311 1.808093
7.02883 8.89158 4.49465 -0.088075 0.051777 -0.080839
6.70905 8.85014 12.16521 0.000228 0.003490 0.074707
7.51065 6.08997 8.43386 -0.003656 -0.015777 -0.024660
6.48051 5.61063 15.52023 0.447590 0.421066 -0.158365
5.01577 6.66898 7.83504 -0.030685 0.014454 -0.078056
3.90612 6.02826 15.86110 -0.290413 -0.283046 -1.127024
5.44311 3.35586 16.36982 -0.390517 -0.605325 -0.269747
5.29453 2.67344 13.73002 0.003051 0.087673 0.128267
8.09893 7.61374 16.38147 -0.089047 -0.107260 -0.108505
1.17895 3.55952 15.75182 0.004693 0.015888 -0.010177
1.56903 6.32342 14.60317 -0.243897 0.116156 -0.158161
7.13623 4.40381 17.86139 0.353874 -0.536908 0.304668
4.94552 5.67887 17.96786 -0.068724 -0.170109 -1.104922
0.95210 1.12076 2.52247 -0.001337 -0.006110 0.006372
1.89314 2.93082 1.70904 0.006549 -0.012077 0.021259
0.88183 5.99330 2.57623 -0.001211 -0.009757 0.011852
1.99364 7.70856 1.66965 0.000811 -0.009336 0.036373
5.71907 0.84666 2.54068 0.000622 -0.015343 -0.011425
6.66177 2.60193 1.68657 0.001238 -0.006318 0.026128
5.72170 5.71592 2.54705 0.005062 -0.008324 0.009127
6.71525 7.45201 1.67072 0.007415 -0.012241 0.032605
5.98481 2.25071 13.16751 -0.083293 -0.001758 0.116409
0.79265 0.16507 14.49274 -0.012711 -0.006642 -0.002955
7.49672 8.37334 16.28741 0.046206 -0.047640 0.022395
1.43123 2.61203 15.77595 -0.005189 0.015541 -0.006187
1.07681 6.00475 15.37978 -0.121121 0.004170 0.091338
7.88606 4.98764 17.98289 0.502387 0.415865 0.049556
5.20428 5.58958 18.88690 0.419716 -0.254471 0.503801
3.59884 6.59237 16.59217 -0.043101 -0.162851 -0.258300
-----------------------------------------------------------------------------------
total drift: 0.038268 -0.001205 0.053375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2963674698 eV
energy without entropy= -846.4392348660 energy(sigma->0) = -846.34398994
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.111
4 0.627 0.982 0.504 2.113
5 0.622 0.993 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.604 0.919 0.464 1.987
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.984 0.499 2.112
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
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 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.615 0.920 0.444 1.979
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.599 0.889 0.431 1.918
29 0.623 0.952 0.469 2.044
30 0.620 0.952 0.474 2.045
31 0.613 0.934 0.465 2.012
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.969 0.006 4.212
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.999 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.235 2.971 0.005 4.211
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.244
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.998 0.007 4.243
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 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 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.945 0.006 4.193
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.237 3.001 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.242 2.940 0.007 4.188
77 1.231 3.006 0.005 4.241
78 1.242 2.969 0.007 4.218
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.961 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.966 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.238 2.965 0.009 4.212
95 1.227 3.001 0.004 4.232
96 1.245 2.976 0.010 4.231
97 1.244 2.949 0.011 4.203
98 1.246 2.956 0.011 4.213
99 1.243 2.972 0.011 4.226
100 1.244 2.968 0.011 4.223
101 1.246 2.944 0.011 4.201
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 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 0.151 0.006 0.000 0.157
115 0.157 0.006 0.000 0.164
116 0.158 0.006 0.000 0.165
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.12 239.21 16.05 363.38
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1112.920
User time (sec): 889.080
System time (sec): 223.839
Elapsed time (sec): 1113.403
Maximum memory used (kb): 952368.
Average memory used (kb): N/A
Minor page faults: 341114
Major page faults: 0
Voluntary context switches: 25974