./iterations/neb0_image08_iter46_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 11:00:32
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 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.597 0.614- 39 1.62 94 1.62 99 1.63 51 1.63
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 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 0.658 0.654- 92 1.63 97 1.64 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 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.609 0.495 0.721- 95 1.63 92 1.65 100 1.66 101 1.67
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 0.305 0.190 0.553- 3 1.64 7 1.65
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 0.354 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 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 0.232 0.658- 17 1.65 29 1.67
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 0.374 0.689 0.561- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.867 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 0.925 0.541 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 0.781 0.201 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 0.104 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.824 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 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.581 0.665- 24 1.63 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.673- 117 0.98 10 1.62
95 0.553 0.346 0.699- 30 1.61 31 1.63
96 0.542 0.277 0.586- 110 0.99 30 1.65
97 0.833 0.783 0.700- 112 0.97 24 1.64
98 0.120 0.366 0.672- 113 0.98 29 1.62
99 0.159 0.649 0.623- 114 0.98 10 1.63
100 0.736 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.580 0.765- 116 0.98 31 1.67
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 0.613 0.230 0.563- 96 0.99
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.269 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.518 0.768- 100 0.97
116 0.536 0.573 0.804- 101 0.98
117 0.370 0.668 0.706- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303758530 0.089711430 0.609461850
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341784630 0.350953070 0.537281320
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316648970 0.597381170 0.614321450
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340441750 0.841602270 0.538686740
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811383680 0.123317610 0.617273370
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832690950 0.353945370 0.536159710
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812104030 0.657621420 0.653518620
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835086120 0.856231630 0.545336630
0.963695550 0.388260970 0.650648750
0.541212310 0.222874500 0.652770230
0.608616400 0.495054280 0.720696470
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304903950 0.189706840 0.553165480
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354352930 0.442136640 0.595353950
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192638200 0.406528860 0.514377310
0.261885800 0.073200270 0.356510000
0.150757140 0.074063160 0.637106930
0.008559350 0.147641230 0.336342060
0.896048140 0.231722870 0.658196550
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374242730 0.689146380 0.561042190
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373156450 0.944972580 0.591582460
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181277610 0.866699340 0.519854650
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925306930 0.541099670 0.678401580
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781371870 0.200776090 0.556159820
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916562650 0.429830530 0.586085970
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700648620 0.437233260 0.514694900
0.753356380 0.100451130 0.360046030
0.666578940 0.104403980 0.652826180
0.502812360 0.188906410 0.338139770
0.393553290 0.148960100 0.663317650
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824361050 0.718310010 0.586974580
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.882707440 0.978669690 0.594247990
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687759480 0.908114140 0.519462120
0.770772090 0.624976230 0.359995680
0.665541330 0.580673610 0.664698080
0.514737690 0.684396840 0.334435130
0.402023180 0.615106920 0.673187010
0.552593220 0.346166340 0.698543800
0.542315780 0.276555100 0.585786250
0.832719790 0.782984300 0.699734290
0.120427890 0.366473880 0.672321940
0.158631420 0.649132600 0.623304650
0.735751470 0.452015630 0.764049290
0.504057930 0.579738460 0.764662620
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
0.612915270 0.230461730 0.562576820
0.081401300 0.016750610 0.618627240
0.769694690 0.859798100 0.695619150
0.146801870 0.269395830 0.673439900
0.109002170 0.617256630 0.656964550
0.809566470 0.518404930 0.767519160
0.536403360 0.572701700 0.803965280
0.369775910 0.667989550 0.706062640
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
0.30375853 0.08971143 0.60946185
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34178463 0.35095307 0.53728132
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31664897 0.59738117 0.61432145
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34044175 0.84160227 0.53868674
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81138368 0.12331761 0.61727337
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83269095 0.35394537 0.53615971
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81210403 0.65762142 0.65351862
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83508612 0.85623163 0.54533663
0.96369555 0.38826097 0.65064875
0.54121231 0.22287450 0.65277023
0.60861640 0.49505428 0.72069647
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30490395 0.18970684 0.55316548
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35435293 0.44213664 0.59535395
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19263820 0.40652886 0.51437731
0.26188580 0.07320027 0.35651000
0.15075714 0.07406316 0.63710693
0.00855935 0.14764123 0.33634206
0.89604814 0.23172287 0.65819655
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37424273 0.68914638 0.56104219
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37315645 0.94497258 0.59158246
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18127761 0.86669934 0.51985465
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92530693 0.54109967 0.67840158
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78137187 0.20077609 0.55615982
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91656265 0.42983053 0.58608597
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70064862 0.43723326 0.51469490
0.75335638 0.10045113 0.36004603
0.66657894 0.10440398 0.65282618
0.50281236 0.18890641 0.33813977
0.39355329 0.14896010 0.66331765
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82436105 0.71831001 0.58697458
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88270744 0.97866969 0.59424799
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68775948 0.90811414 0.51946212
0.77077209 0.62497623 0.35999568
0.66554133 0.58067361 0.66469808
0.51473769 0.68439684 0.33443513
0.40202318 0.61510692 0.67318701
0.55259322 0.34616634 0.69854380
0.54231578 0.27655510 0.58578625
0.83271979 0.78298430 0.69973429
0.12042789 0.36647388 0.67232194
0.15863142 0.64913260 0.62330465
0.73575147 0.45201563 0.76404929
0.50405793 0.57973846 0.76466262
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
0.61291527 0.23046173 0.56257682
0.08140130 0.01675061 0.61862724
0.76969469 0.85979810 0.69561915
0.14680187 0.26939583 0.67343990
0.10900217 0.61725663 0.65696455
0.80956647 0.51840493 0.76751916
0.53640336 0.57270170 0.80396528
0.36977591 0.66798955 0.70606264
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95992032 0.87417688 14.27827719
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33045881 3.41979902 12.58725483
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08552889 5.82107328 14.39212635
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31737335 8.20084183 12.62018056
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90638222 1.20164625 14.46128298
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11400708 3.44895695 12.56097811
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91340154 6.40807356 15.31042510
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13734638 8.34339500 12.77597206
9.39055782 3.78333914 15.24319071
5.27374594 2.17176045 15.29289206
5.93055296 4.82396732 16.88424628
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97108166 1.84856416 12.95938385
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45292834 4.30832090 13.94776183
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87712827 3.96134730 12.05066702
2.55189904 0.71328685 8.35220220
1.46902581 0.72169513 14.92593728
0.08340505 1.43866339 7.87971415
8.73137981 2.25798180 15.42001815
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.64674092 6.71526285 13.14391689
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63615586 9.20811521 13.85940457
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76642704 8.44539571 12.17898839
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01648682 5.27264834 15.89337513
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61393754 1.95642647 13.02953429
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93127976 4.18840623 13.73063456
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82734436 4.26054080 12.05810741
7.34094564 0.97882796 8.43504318
6.49535850 1.01734579 15.29420284
4.89956454 1.84076451 7.92183033
3.83490919 1.45151488 15.53999364
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.03283787 6.99944260 13.75145263
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.60138376 9.53647063 13.92185175
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70174846 8.84895478 12.16979232
7.51064989 6.08996838 8.43386359
6.48524769 5.65826947 15.57233391
5.01576877 6.66898182 7.83503921
3.91744251 5.99379866 15.77120985
5.38464517 3.37315559 16.36526061
5.28449850 2.69484139 13.72361281
8.11428810 7.62964957 16.39315103
1.17348790 3.57103876 15.75094327
1.54575532 6.32535578 14.60258188
7.16939776 4.40458494 17.89990227
4.91170177 5.64915707 17.91427117
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
5.97244252 2.24569284 13.17986971
0.79320032 0.16322330 14.49300102
7.50015136 8.37814782 16.29674285
1.43048440 2.62507917 15.77713448
1.06215203 6.01474612 15.39115525
7.88867474 5.05150353 17.98119327
5.22688599 5.58058863 18.83504131
3.60321480 6.50910393 16.54140959
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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) : 0.4237020E+04 (-0.2386315E+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 = 46091.80445329
-Hartree energ DENC = -76197.87504865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98119074
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00581911
eigenvalues EBANDS = -1929.94424944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.02044324 eV
energy without entropy = 4237.02626235 energy(sigma->0) = 4237.02238295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665071E+04 (-0.4566089E+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 = 46091.80445329
-Hartree energ DENC = -76197.87504865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98119074
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01019700
eigenvalues EBANDS = -6595.03087166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.05016287 eV
energy without entropy = -428.06035987 energy(sigma->0) = -428.05356187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147955E+03 (-0.5126003E+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 = 46091.80445329
-Hartree energ DENC = -76197.87504865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98119074
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17275890
eigenvalues EBANDS = -7109.98890349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.84563281 eV
energy without entropy = -943.01839170 energy(sigma->0) = -942.90321910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1228037E+02 (-0.1223410E+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 = 46091.80445329
-Hartree energ DENC = -76197.87504865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98119074
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17786456
eigenvalues EBANDS = -7122.27438075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12600441 eV
energy without entropy = -955.30386896 energy(sigma->0) = -955.18529259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4047084E+00 (-0.4041771E+00)
number of electron 560.0000538 magnetization
augmentation part 51.8845328 magnetization
Broyden mixing:
rms(total) = 0.81257E+01 rms(broyden)= 0.81200E+01
rms(prec ) = 0.84382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -76197.87504865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98119074
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17737790
eigenvalues EBANDS = -7122.67860248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53071280 eV
energy without entropy = -955.70809070 energy(sigma->0) = -955.58983877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079841E+03 (-0.4713307E+02)
number of electron 560.0000450 magnetization
augmentation part 42.2461598 magnetization
Broyden mixing:
rms(total) = 0.37632E+01 rms(broyden)= 0.37609E+01
rms(prec ) = 0.37969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -77523.58739005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82185001
PAW double counting = 45901.07241541 -45504.44300836
entropy T*S EENTRO = 0.06671848
eigenvalues EBANDS = -5748.99878271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.54657293 eV
energy without entropy = -847.61329141 energy(sigma->0) = -847.56881242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6015704E+00 (-0.1479315E+01)
number of electron 560.0000448 magnetization
augmentation part 41.5612994 magnetization
Broyden mixing:
rms(total) = 0.14805E+01 rms(broyden)= 0.14802E+01
rms(prec ) = 0.15104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
1.2864 1.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -77741.17115136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.97300471
PAW double counting = 65504.95348394 -65108.00452958
entropy T*S EENTRO = 0.10310712
eigenvalues EBANDS = -5542.32054170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94500257 eV
energy without entropy = -847.04810970 energy(sigma->0) = -846.97937162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3047966E+00 (-0.2040657E+00)
number of electron 560.0000453 magnetization
augmentation part 41.7811864 magnetization
Broyden mixing:
rms(total) = 0.60715E+00 rms(broyden)= 0.60705E+00
rms(prec ) = 0.62668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
1.0699 1.0699 2.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -77853.48548723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03688704
PAW double counting = 75920.65651114 -75523.72777221
entropy T*S EENTRO = 0.02539232
eigenvalues EBANDS = -5433.66736129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64020595 eV
energy without entropy = -846.66559827 energy(sigma->0) = -846.64867006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.8809661E-01 (-0.7888320E-01)
number of electron 560.0000451 magnetization
augmentation part 41.7062503 magnetization
Broyden mixing:
rms(total) = 0.14715E+00 rms(broyden)= 0.14696E+00
rms(prec ) = 0.16109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
2.4803 1.1282 1.1282 0.8052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -77971.50346070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.03202632
PAW double counting = 82626.92228654 -82230.53854315
entropy T*S EENTRO = 0.02897613
eigenvalues EBANDS = -5320.01501875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55210934 eV
energy without entropy = -846.58108547 energy(sigma->0) = -846.56176805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.4201234E-01 (-0.1565951E-01)
number of electron 560.0000450 magnetization
augmentation part 41.6704863 magnetization
Broyden mixing:
rms(total) = 0.12383E+00 rms(broyden)= 0.12356E+00
rms(prec ) = 0.14030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
2.4953 1.2468 1.0741 0.8231 0.8231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78004.16241727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17126946
PAW double counting = 83244.07774782 -82847.72471915
entropy T*S EENTRO = 0.09540575
eigenvalues EBANDS = -5288.48900789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51009700 eV
energy without entropy = -846.60550275 energy(sigma->0) = -846.54189892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.1227316E-01 (-0.7149673E-02)
number of electron 560.0000454 magnetization
augmentation part 41.6778017 magnetization
Broyden mixing:
rms(total) = 0.15657E+00 rms(broyden)= 0.15570E+00
rms(prec ) = 0.18248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
2.5056 1.4090 1.0234 0.8012 0.6901 0.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78009.38024097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29449761
PAW double counting = 83051.02986211 -82654.62275644
entropy T*S EENTRO = 0.12237807
eigenvalues EBANDS = -5283.46318850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49782384 eV
energy without entropy = -846.62020191 energy(sigma->0) = -846.53861653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) : 0.1999898E-01 (-0.6616483E-02)
number of electron 560.0000450 magnetization
augmentation part 41.6683627 magnetization
Broyden mixing:
rms(total) = 0.97888E-01 rms(broyden)= 0.96922E-01
rms(prec ) = 0.10936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0811
2.5461 1.3669 1.0639 0.9197 0.9197 0.3757 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78019.97887756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42173151
PAW double counting = 82952.64290777 -82556.21355943
entropy T*S EENTRO = 0.13021744
eigenvalues EBANDS = -5273.00186885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47782486 eV
energy without entropy = -846.60804229 energy(sigma->0) = -846.52123067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) : 0.6443624E-02 (-0.8357168E-02)
number of electron 560.0000450 magnetization
augmentation part 41.6718483 magnetization
Broyden mixing:
rms(total) = 0.54190E-01 rms(broyden)= 0.53858E-01
rms(prec ) = 0.71409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
2.5505 1.6197 1.0456 1.0456 1.0383 0.6912 0.3474 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78027.67911287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51979560
PAW double counting = 82898.05725886 -82501.59802549
entropy T*S EENTRO = 0.13236022
eigenvalues EBANDS = -5265.42528183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47138123 eV
energy without entropy = -846.60374145 energy(sigma->0) = -846.51550131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.4417882E-02 (-0.5807538E-02)
number of electron 560.0000450 magnetization
augmentation part 41.6722623 magnetization
Broyden mixing:
rms(total) = 0.60755E-01 rms(broyden)= 0.60373E-01
rms(prec ) = 0.75438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
2.5699 1.5324 1.1054 1.1054 1.0602 0.5310 0.4521 0.3356 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78038.19102625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60992362
PAW double counting = 82702.83106684 -82306.32893947
entropy T*S EENTRO = 0.13556277
eigenvalues EBANDS = -5255.04517514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46696335 eV
energy without entropy = -846.60252612 energy(sigma->0) = -846.51215094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4843936E-02 (-0.2298737E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6711678 magnetization
Broyden mixing:
rms(total) = 0.30335E-01 rms(broyden)= 0.30020E-01
rms(prec ) = 0.41281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
2.5088 2.3750 1.0321 1.0321 0.9715 0.9715 0.4750 0.4750 0.3127 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78043.02771104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65117275
PAW double counting = 82686.84366263 -82290.33302610
entropy T*S EENTRO = 0.13772112
eigenvalues EBANDS = -5250.25556305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46211941 eV
energy without entropy = -846.59984054 energy(sigma->0) = -846.50802645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.1867037E-02 (-0.3366755E-02)
number of electron 560.0000450 magnetization
augmentation part 41.6709835 magnetization
Broyden mixing:
rms(total) = 0.56615E-01 rms(broyden)= 0.56306E-01
rms(prec ) = 0.73646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0298
2.5683 2.3544 1.0724 1.0724 1.0343 1.0343 0.6739 0.5053 0.3683 0.3683
0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78056.44615319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73808444
PAW double counting = 82484.80383963 -82088.24934677
entropy T*S EENTRO = 0.14330339
eigenvalues EBANDS = -5236.97533823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46398645 eV
energy without entropy = -846.60728984 energy(sigma->0) = -846.51175425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.4547631E-02 (-0.1708811E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6701831 magnetization
Broyden mixing:
rms(total) = 0.21461E-01 rms(broyden)= 0.21137E-01
rms(prec ) = 0.27894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
2.5797 2.5797 1.1757 1.1757 1.0725 1.0725 0.7214 0.6186 0.6186 0.3648
0.3648 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78064.14317767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77716981
PAW double counting = 82467.97294814 -82071.40650712
entropy T*S EENTRO = 0.14266094
eigenvalues EBANDS = -5229.32415720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45943882 eV
energy without entropy = -846.60209976 energy(sigma->0) = -846.50699247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2038458E-02 (-0.8627354E-03)
number of electron 560.0000451 magnetization
augmentation part 41.6705784 magnetization
Broyden mixing:
rms(total) = 0.25048E-01 rms(broyden)= 0.24935E-01
rms(prec ) = 0.30071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
2.6828 2.6119 1.1890 1.1890 1.1337 1.1337 0.7908 0.6489 0.6489 0.4476
0.3715 0.3715 0.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78073.77085769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81006567
PAW double counting = 82432.40752329 -82035.82568428
entropy T*S EENTRO = 0.14435233
eigenvalues EBANDS = -5219.74850087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46147728 eV
energy without entropy = -846.60582960 energy(sigma->0) = -846.50959472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1626375E-02 (-0.2460408E-03)
number of electron 560.0000451 magnetization
augmentation part 41.6705289 magnetization
Broyden mixing:
rms(total) = 0.20372E-01 rms(broyden)= 0.20334E-01
rms(prec ) = 0.24348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
3.0475 2.6148 1.3497 1.3497 1.1458 1.1458 0.7653 0.7653 0.6250 0.5973
0.5973 0.3693 0.3693 0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78080.55497857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83075748
PAW double counting = 82434.01693293 -82037.43005341
entropy T*S EENTRO = 0.14578928
eigenvalues EBANDS = -5212.99317564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46310365 eV
energy without entropy = -846.60889293 energy(sigma->0) = -846.51170008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.2469287E-02 (-0.4396763E-03)
number of electron 560.0000450 magnetization
augmentation part 41.6701740 magnetization
Broyden mixing:
rms(total) = 0.10444E-01 rms(broyden)= 0.10243E-01
rms(prec ) = 0.13589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
3.6165 2.5925 1.7233 1.2741 1.2741 1.0887 0.8269 0.8269 0.6685 0.6685
0.6107 0.6107 0.3688 0.3688 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78087.59788486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85548609
PAW double counting = 82433.87993689 -82037.28813875
entropy T*S EENTRO = 0.14734411
eigenvalues EBANDS = -5205.98394071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46557294 eV
energy without entropy = -846.61291705 energy(sigma->0) = -846.51468764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2824376E-02 (-0.9443824E-04)
number of electron 560.0000450 magnetization
augmentation part 41.6697394 magnetization
Broyden mixing:
rms(total) = 0.72213E-02 rms(broyden)= 0.72088E-02
rms(prec ) = 0.87547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
3.9355 2.5832 2.1711 1.2225 1.2225 1.0123 0.9662 0.9662 0.7046 0.7046
0.5920 0.5920 0.3687 0.3687 0.4851 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78092.82074951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87022064
PAW double counting = 82464.19695923 -82067.60737586
entropy T*S EENTRO = 0.14726467
eigenvalues EBANDS = -5200.77634077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46839731 eV
energy without entropy = -846.61566198 energy(sigma->0) = -846.51748554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1405012E-02 (-0.2709550E-04)
number of electron 560.0000450 magnetization
augmentation part 41.6694595 magnetization
Broyden mixing:
rms(total) = 0.55634E-02 rms(broyden)= 0.55407E-02
rms(prec ) = 0.67810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
4.3069 2.6194 2.2655 1.3391 1.3391 1.0083 1.0083 1.0060 0.7638 0.7638
0.6404 0.6404 0.5482 0.5482 0.3689 0.3689 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78095.28871872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87555103
PAW double counting = 82481.26670806 -82084.67961394
entropy T*S EENTRO = 0.14759045
eigenvalues EBANDS = -5198.31294349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46980233 eV
energy without entropy = -846.61739278 energy(sigma->0) = -846.51899914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1530544E-02 (-0.2141014E-04)
number of electron 560.0000450 magnetization
augmentation part 41.6692710 magnetization
Broyden mixing:
rms(total) = 0.57640E-02 rms(broyden)= 0.57537E-02
rms(prec ) = 0.69129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
5.3827 2.6583 2.2563 1.2095 1.2095 1.2080 1.1892 1.1892 0.9224 0.9224
0.6713 0.6713 0.5710 0.5710 0.3688 0.3688 0.4905 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78097.57110035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87865217
PAW double counting = 82491.54877161 -82094.96441661
entropy T*S EENTRO = 0.14791190
eigenvalues EBANDS = -5196.03277588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47133287 eV
energy without entropy = -846.61924477 energy(sigma->0) = -846.52063684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.9391323E-03 (-0.1562987E-04)
number of electron 560.0000450 magnetization
augmentation part 41.6691844 magnetization
Broyden mixing:
rms(total) = 0.43278E-02 rms(broyden)= 0.43130E-02
rms(prec ) = 0.56594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
5.9111 2.8037 2.5713 1.5696 1.5696 1.1699 1.1043 0.9897 0.9897 0.7214
0.7214 0.7349 0.7349 0.6093 0.6093 0.3688 0.3688 0.4996 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78099.01232286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88053606
PAW double counting = 82493.94281610 -82097.35997311
entropy T*S EENTRO = 0.14770025
eigenvalues EBANDS = -5194.59265272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47227200 eV
energy without entropy = -846.61997225 energy(sigma->0) = -846.52150542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.4565659E-03 (-0.1589628E-04)
number of electron 560.0000450 magnetization
augmentation part 41.6691264 magnetization
Broyden mixing:
rms(total) = 0.32501E-02 rms(broyden)= 0.31969E-02
rms(prec ) = 0.38532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
6.3106 2.6915 2.4727 1.6676 1.3865 1.3865 1.0070 1.0070 1.0265 0.8787
0.7758 0.7758 0.7048 0.7048 0.6036 0.6036 0.3688 0.3688 0.4948 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78099.59652106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87896073
PAW double counting = 82499.22569006 -82102.64401092
entropy T*S EENTRO = 0.14735706
eigenvalues EBANDS = -5194.00582872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47272857 eV
energy without entropy = -846.62008563 energy(sigma->0) = -846.52184759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1371743E-03 (-0.7850017E-05)
number of electron 560.0000450 magnetization
augmentation part 41.6691903 magnetization
Broyden mixing:
rms(total) = 0.10684E-02 rms(broyden)= 0.10504E-02
rms(prec ) = 0.12720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
6.6218 2.7496 2.5245 1.9369 1.3984 1.3984 0.9840 0.9840 0.9578 0.9578
0.8171 0.8171 0.8184 0.7097 0.7097 0.6072 0.6072 0.3688 0.3688 0.4966
0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78099.87968956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87976564
PAW double counting = 82495.43675100 -82098.85446153
entropy T*S EENTRO = 0.14750189
eigenvalues EBANDS = -5193.72435746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47286574 eV
energy without entropy = -846.62036764 energy(sigma->0) = -846.52203304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1390730E-03 (-0.2513248E-05)
number of electron 560.0000450 magnetization
augmentation part 41.6692456 magnetization
Broyden mixing:
rms(total) = 0.12195E-02 rms(broyden)= 0.12130E-02
rms(prec ) = 0.14225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
7.3254 3.2358 2.6282 2.1313 1.4456 1.4456 1.1404 1.1404 1.1048 1.0348
1.0348 0.7893 0.7893 0.6923 0.6923 0.7081 0.6011 0.6011 0.3688 0.3688
0.4978 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78099.90627161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87909985
PAW double counting = 82494.89011971 -82098.30798144
entropy T*S EENTRO = 0.14734236
eigenvalues EBANDS = -5193.69693796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47300482 eV
energy without entropy = -846.62034718 energy(sigma->0) = -846.52211894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1354873E-03 (-0.1063915E-05)
number of electron 560.0000450 magnetization
augmentation part 41.6692404 magnetization
Broyden mixing:
rms(total) = 0.10116E-02 rms(broyden)= 0.10104E-02
rms(prec ) = 0.12628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
7.5411 3.3352 2.5773 2.0475 2.0475 1.3035 1.3035 1.0728 1.0728 0.9036
0.9036 0.8311 0.8311 0.7850 0.7850 0.6797 0.6797 0.6120 0.6120 0.3688
0.3688 0.2875 0.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78100.08506076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87922834
PAW double counting = 82494.52444234 -82097.94234567
entropy T*S EENTRO = 0.14732098
eigenvalues EBANDS = -5193.51834982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47314030 eV
energy without entropy = -846.62046128 energy(sigma->0) = -846.52224730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1829692E-04 (-0.5747844E-06)
number of electron 560.0000450 magnetization
augmentation part 41.6692391 magnetization
Broyden mixing:
rms(total) = 0.85416E-03 rms(broyden)= 0.85325E-03
rms(prec ) = 0.10890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
7.5073 3.3984 2.5413 2.1438 2.1438 1.3329 1.3329 1.0622 1.0622 0.9251
0.9251 0.8731 0.8731 0.6835 0.6835 0.7141 0.7141 0.6071 0.6071 0.3688
0.3688 0.2875 0.5002 0.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78100.10454509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87917119
PAW double counting = 82494.27635538 -82097.69420208
entropy T*S EENTRO = 0.14731271
eigenvalues EBANDS = -5193.49887499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47315860 eV
energy without entropy = -846.62047131 energy(sigma->0) = -846.52226284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.7801158E-05 (-0.1453878E-06)
number of electron 560.0000450 magnetization
augmentation part 41.6692391 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.80445329
-Hartree energ DENC = -78100.10201118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87919927
PAW double counting = 82493.94833571 -82097.36613130
entropy T*S EENTRO = 0.14731867
eigenvalues EBANDS = -5193.50150185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47316640 eV
energy without entropy = -846.62048507 energy(sigma->0) = -846.52227263
--------------------------------------------------------------------------------------------------------
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 -90.1049 2 -90.1178 3 -90.1233 4 -89.9172 5 -89.9677
6 -90.1070 7 -90.2590 8 -90.0451 9 -90.0689 10 -89.6219
11 -89.9167 12 -90.2385 13 -90.1048 14 -90.0451 15 -90.2330
16 -90.0765 17 -90.9794 18 -89.9208 19 -90.1973 20 -90.0731
21 -90.2611 22 -90.0234 23 -89.9979 24 -90.5358 25 -89.9219
26 -90.3591 27 -90.0842 28 -91.1030 29 -90.6047 30 -90.4583
31 -90.1696 32 -75.4701 33 -76.1099 34 -75.9904 35 -76.0192
36 -76.4641 37 -75.9498 38 -75.9833 39 -75.6360 40 -75.9858
41 -76.1232 42 -76.0066 43 -75.7286 44 -75.9802 45 -76.2417
46 -75.9529 47 -76.5187 48 -75.4525 49 -75.9354 50 -75.9442
51 -75.8719 52 -76.4510 53 -76.0600 54 -76.0022 55 -76.1231
56 -75.9930 57 -76.1282 58 -76.0026 59 -76.1681 60 -75.9401
61 -75.9063 62 -76.3297 63 -75.4591 64 -76.2827 65 -75.9495
66 -76.7175 67 -76.4962 68 -76.2153 69 -75.9460 70 -76.3870
71 -76.0039 72 -76.1991 73 -75.9978 74 -76.3501 75 -76.0239
76 -76.4985 77 -76.0734 78 -76.1702 79 -75.4567 80 -75.8922
81 -75.9283 82 -76.3664 83 -76.5014 84 -76.0073 85 -75.9780
86 -76.7461 87 -76.0134 88 -76.3476 89 -76.0098 90 -76.2669
91 -75.9528 92 -75.9807 93 -75.9696 94 -75.8156 95 -76.2541
96 -76.2576 97 -76.1341 98 -76.1534 99 -75.7211 100 -75.7603
101 -75.9748 102 -38.9498 103 -40.6941 104 -38.9632 105 -40.6737
106 -38.9319 107 -40.7197 108 -38.9500 109 -40.7268 110 -40.2154
111 -40.2269 112 -40.4041 113 -40.0212 114 -39.8550 115 -40.0883
116 -40.1792 117 -39.9093
E-fermi : -2.3016 XC(G=0): -6.1326 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2062 2.00000
2 -21.6906 2.00000
3 -21.6262 2.00000
4 -21.5245 2.00000
5 -21.4942 2.00000
6 -21.3865 2.00000
7 -21.3798 2.00000
8 -21.3433 2.00000
9 -21.3109 2.00000
10 -21.2822 2.00000
11 -21.2713 2.00000
12 -21.2535 2.00000
13 -21.1893 2.00000
14 -21.1040 2.00000
15 -21.0246 2.00000
16 -20.9649 2.00000
17 -20.9264 2.00000
18 -20.9168 2.00000
19 -20.8281 2.00000
20 -20.8212 2.00000
21 -20.7732 2.00000
22 -20.7653 2.00000
23 -20.7453 2.00000
24 -20.6959 2.00000
25 -20.5923 2.00000
26 -20.5119 2.00000
27 -20.4510 2.00000
28 -20.4129 2.00000
29 -20.3486 2.00000
30 -20.3298 2.00000
31 -20.3051 2.00000
32 -20.2779 2.00000
33 -20.2411 2.00000
34 -20.1779 2.00000
35 -20.1714 2.00000
36 -20.1135 2.00000
37 -20.0922 2.00000
38 -20.0873 2.00000
39 -20.0517 2.00000
40 -20.0301 2.00000
41 -19.9989 2.00000
42 -19.9390 2.00000
43 -19.9198 2.00000
44 -19.9091 2.00000
45 -19.8838 2.00000
46 -19.8407 2.00000
47 -19.8328 2.00000
48 -19.8068 2.00000
49 -19.7715 2.00000
50 -19.7543 2.00000
51 -19.7407 2.00000
52 -19.7318 2.00000
53 -19.7091 2.00000
54 -19.6858 2.00000
55 -19.6735 2.00000
56 -19.6720 2.00000
57 -19.6671 2.00000
58 -19.6609 2.00000
59 -19.6375 2.00000
60 -19.6354 2.00000
61 -19.6297 2.00000
62 -19.6180 2.00000
63 -19.6146 2.00000
64 -19.6007 2.00000
65 -19.5840 2.00000
66 -19.5657 2.00000
67 -19.5554 2.00000
68 -19.5485 2.00000
69 -19.5416 2.00000
70 -19.4104 2.00000
71 -11.5381 2.00000
72 -11.1054 2.00000
73 -11.0144 2.00000
74 -10.7656 2.00000
75 -10.7632 2.00000
76 -10.7258 2.00000
77 -10.7038 2.00000
78 -10.6693 2.00000
79 -10.6249 2.00000
80 -10.5073 2.00000
81 -10.3341 2.00000
82 -9.9631 2.00000
83 -9.9473 2.00000
84 -9.8889 2.00000
85 -9.7766 2.00000
86 -9.7699 2.00000
87 -9.7494 2.00000
88 -9.6969 2.00000
89 -9.6858 2.00000
90 -9.5836 2.00000
91 -9.5578 2.00000
92 -9.2563 2.00000
93 -9.0100 2.00000
94 -8.8972 2.00000
95 -8.8687 2.00000
96 -8.7934 2.00000
97 -8.7408 2.00000
98 -8.7239 2.00000
99 -8.6286 2.00000
100 -8.6038 2.00000
101 -8.5639 2.00000
102 -8.5084 2.00000
103 -8.4290 2.00000
104 -8.3186 2.00000
105 -8.2920 2.00000
106 -8.2492 2.00000
107 -8.1580 2.00000
108 -8.1212 2.00000
109 -8.0226 2.00000
110 -8.0137 2.00000
111 -8.0101 2.00000
112 -7.9828 2.00000
113 -7.9088 2.00000
114 -7.8864 2.00000
115 -7.8751 2.00000
116 -7.8357 2.00000
117 -7.8166 2.00000
118 -7.7994 2.00000
119 -7.7612 2.00000
120 -7.7226 2.00000
121 -7.6980 2.00000
122 -7.6554 2.00000
123 -7.6487 2.00000
124 -7.6072 2.00000
125 -7.5687 2.00000
126 -7.5370 2.00000
127 -7.5181 2.00000
128 -7.4790 2.00000
129 -7.4711 2.00000
130 -7.4325 2.00000
131 -7.4032 2.00000
132 -7.3916 2.00000
133 -7.3409 2.00000
134 -7.3370 2.00000
135 -7.3289 2.00000
136 -7.2473 2.00000
137 -7.1933 2.00000
138 -7.1781 2.00000
139 -6.9623 2.00000
140 -6.8919 2.00000
141 -6.7392 2.00000
142 -6.3571 2.00000
143 -6.0544 2.00000
144 -5.8249 2.00000
145 -5.7343 2.00000
146 -5.6783 2.00000
147 -5.6565 2.00000
148 -5.5849 2.00000
149 -5.5099 2.00000
150 -5.4791 2.00000
151 -5.4350 2.00000
152 -5.4137 2.00000
153 -5.3836 2.00000
154 -5.3485 2.00000
155 -5.3308 2.00000
156 -5.2897 2.00000
157 -5.2755 2.00000
158 -5.2716 2.00000
159 -5.2433 2.00000
160 -5.2173 2.00000
161 -5.2057 2.00000
162 -5.1610 2.00000
163 -5.1372 2.00000
164 -5.1245 2.00000
165 -5.1045 2.00000
166 -5.0971 2.00000
167 -5.0467 2.00000
168 -4.9943 2.00000
169 -4.9579 2.00000
170 -4.9344 2.00000
171 -4.9183 2.00000
172 -4.9074 2.00000
173 -4.8835 2.00000
174 -4.8372 2.00000
175 -4.8254 2.00000
176 -4.8170 2.00000
177 -4.7924 2.00000
178 -4.7595 2.00000
179 -4.7123 2.00000
180 -4.6928 2.00000
181 -4.6748 2.00000
182 -4.6477 2.00000
183 -4.6401 2.00000
184 -4.6234 2.00000
185 -4.5844 2.00000
186 -4.5615 2.00000
187 -4.5533 2.00000
188 -4.5396 2.00000
189 -4.5328 2.00000
190 -4.5164 2.00000
191 -4.5022 2.00000
192 -4.4487 2.00000
193 -4.4305 2.00000
194 -4.4122 2.00000
195 -4.3978 2.00000
196 -4.3926 2.00000
197 -4.3475 2.00000
198 -4.3436 2.00000
199 -4.3244 2.00000
200 -4.2806 2.00000
201 -4.2486 2.00000
202 -4.2116 2.00000
203 -4.1869 2.00000
204 -4.1649 2.00000
205 -4.1458 2.00000
206 -4.1289 2.00000
207 -4.1106 2.00000
208 -4.0818 2.00000
209 -4.0743 2.00000
210 -4.0525 2.00000
211 -4.0411 2.00000
212 -4.0216 2.00000
213 -3.9776 2.00000
214 -3.9131 2.00000
215 -3.8910 2.00000
216 -3.8698 2.00000
217 -3.8518 2.00000
218 -3.8063 2.00000
219 -3.7907 2.00000
220 -3.7731 2.00000
221 -3.7577 2.00000
222 -3.7444 2.00000
223 -3.7262 2.00000
224 -3.6833 2.00000
225 -3.6590 2.00000
226 -3.6317 2.00000
227 -3.6185 2.00000
228 -3.6032 2.00000
229 -3.5863 2.00000
230 -3.5703 2.00000
231 -3.5616 2.00000
232 -3.5579 2.00000
233 -3.5432 2.00000
234 -3.4941 2.00000
235 -3.4802 2.00000
236 -3.4301 2.00000
237 -3.4173 2.00000
238 -3.4069 2.00000
239 -3.3899 2.00000
240 -3.3679 2.00000
241 -3.3605 2.00000
242 -3.3229 2.00000
243 -3.2944 2.00000
244 -3.2808 2.00000
245 -3.2454 2.00000
246 -3.1978 2.00000
247 -3.1797 2.00000
248 -3.1682 2.00000
249 -3.1589 2.00000
250 -3.1486 2.00000
251 -3.1230 2.00000
252 -3.1084 2.00000
253 -3.0789 2.00000
254 -3.0579 2.00000
255 -3.0317 2.00000
256 -3.0062 2.00001
257 -2.9944 2.00001
258 -2.9610 2.00003
259 -2.9583 2.00004
260 -2.9434 2.00006
261 -2.9388 2.00006
262 -2.8977 2.00021
263 -2.8829 2.00031
264 -2.8560 2.00063
265 -2.8539 2.00067
266 -2.7886 2.00308
267 -2.7521 2.00651
268 -2.7305 2.00976
269 -2.6959 2.01753
270 -2.6642 2.02790
271 -2.6604 2.02935
272 -2.5972 2.05724
273 -2.5470 2.07091
274 -2.5372 2.07019
275 -2.5005 2.04910
276 -2.4738 2.00790
277 -2.4550 1.96198
278 -2.4416 1.91971
279 -2.4036 1.75068
280 -2.3924 1.68728
281 2.6842 -0.00000
282 3.1165 0.00000
283 3.6578 0.00000
284 4.0533 0.00000
285 4.3747 0.00000
286 4.3959 0.00000
287 4.5105 0.00000
288 4.5864 0.00000
289 4.6688 0.00000
290 4.8295 0.00000
291 4.9594 0.00000
292 5.0645 0.00000
293 5.1094 0.00000
294 5.2870 0.00000
295 5.2979 0.00000
296 5.3713 0.00000
297 5.3905 0.00000
298 5.4380 0.00000
299 5.5339 0.00000
300 5.5516 0.00000
301 5.5782 0.00000
302 5.7051 0.00000
303 5.7766 0.00000
304 5.8286 0.00000
305 5.8624 0.00000
306 5.9473 0.00000
307 6.0140 0.00000
308 6.1097 0.00000
309 6.1561 0.00000
310 6.2229 0.00000
311 6.2415 0.00000
312 6.2806 0.00000
313 6.3307 0.00000
314 6.3794 0.00000
315 6.4177 0.00000
316 6.4429 0.00000
317 6.4794 0.00000
318 6.4948 0.00000
319 6.5549 0.00000
320 6.5554 0.00000
321 6.6048 0.00000
322 6.6206 0.00000
323 6.6406 0.00000
324 6.7022 0.00000
325 6.7071 0.00000
326 6.7553 0.00000
327 6.7924 0.00000
328 6.8074 0.00000
329 6.8615 0.00000
330 6.8808 0.00000
331 6.9164 0.00000
332 6.9331 0.00000
333 6.9499 0.00000
334 6.9988 0.00000
335 7.0236 0.00000
336 7.0562 0.00000
337 7.0966 0.00000
338 7.1043 0.00000
339 7.1408 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1873 2.00000
2 -21.7247 2.00000
3 -21.5957 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 57517.48568 57545.23358-68971.10352 10.10015 293.48247 -172.58360
Hartree 67632.98824 67301.10650-56834.10454 29.37433 289.11812 -61.64384
E(xc) -2611.20862 -2609.31099 -2610.89605 0.82505 -0.13043 -0.41901
Local ************************117915.38259 -15.02656 -586.00489 192.56182
n-local -802.72144 -794.72173 -778.10554 -8.98339 -0.89169 -3.26164
augment 337.13731 331.01604 328.66726 -0.40367 0.36507 2.94384
Kinetic 10562.09608 10463.90802 10425.09573 -8.11609 4.30115 44.58638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3259160 -25.2395246 -41.4668722 7.7698092 0.2398091 2.1839625
in kB -11.0383628 -18.1785565 -29.8661679 5.5961401 0.1727205 1.5729807
external PRESSURE = -19.6943624 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 0.980E-03 0.632E-03 0.574E-02
0.257E+02 0.162E+02 -.390E+03 -.359E+02 -.972E+01 0.402E+03 0.102E+02 -.644E+01 -.122E+02 -.143E-02 0.206E-03 0.485E-02
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-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.360E-03 0.174E-03 -.120E-02
-.289E+02 0.416E+02 -.290E+02 0.342E+02 -.450E+02 0.246E+02 -.532E+01 0.343E+01 0.448E+01 -.420E-03 0.301E-03 0.691E-03
0.456E+02 0.545E+02 -.942E+02 -.514E+02 -.592E+02 0.908E+02 0.574E+01 0.465E+01 0.341E+01 0.369E-03 0.247E-03 0.112E-03
0.494E+02 -.751E+02 -.145E+03 -.545E+02 0.816E+02 0.144E+03 0.511E+01 -.645E+01 0.588E+00 -.166E-03 -.425E-03 -.287E-03
-.255E+02 0.747E+02 -.160E+03 0.278E+02 -.824E+02 0.160E+03 -.230E+01 0.777E+01 -.332E+00 0.174E-03 0.311E-03 -.338E-03
0.259E+02 -.533E+01 -.197E+03 -.301E+02 0.287E+01 0.203E+03 0.423E+01 0.246E+01 -.653E+01 0.604E-03 -.980E-04 -.672E-03
-.775E+02 -.531E+02 -.157E+03 0.839E+02 0.584E+02 0.158E+03 -.630E+01 -.537E+01 -.818E+00 -.231E-02 -.192E-02 -.121E-02
-.894E+01 -.941E+01 -.196E+03 0.114E+02 0.892E+01 0.204E+03 -.246E+01 0.450E+00 -.779E+01 0.381E-03 -.616E-03 -.262E-02
0.437E+02 -.704E+02 -.203E+03 -.459E+02 0.744E+02 0.210E+03 0.237E+01 -.418E+01 -.659E+01 0.764E-03 -.125E-02 -.105E-02
-----------------------------------------------------------------------------------------------
-.928E+02 -.812E+02 0.509E+02 -.270E-12 0.284E-13 0.369E-11 0.929E+02 0.812E+02 -.512E+02 0.269E-02 -.335E-02 0.394E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.037124 0.045085 0.015733
3.58959 1.21708 7.20073 -0.065566 -0.050120 0.023004
2.95992 0.87418 14.27828 -0.046942 0.065756 0.059296
0.92656 3.88259 3.51145 -0.027463 -0.001613 0.083785
0.85831 3.73111 10.84176 -0.155009 0.313068 -0.604487
3.37277 3.62283 5.36114 0.017751 0.009448 0.069822
3.33046 3.41980 12.58725 -0.007933 -0.050824 -0.040078
1.20356 6.15965 8.95365 -0.045236 -0.138626 0.099535
3.64701 6.09212 7.18926 0.026077 0.014024 0.111426
3.08553 5.82107 14.39213 -0.051243 -0.005173 -0.097940
1.05408 8.74028 3.43899 0.013703 0.001475 0.093463
0.80825 8.54511 10.86511 0.259573 -0.087876 -0.055596
3.45220 8.50379 5.35799 -0.002514 -0.043559 0.089437
3.31737 8.20084 12.62018 -0.097788 0.010673 0.041562
6.03615 1.69686 9.06506 0.067754 -0.085863 -0.231768
8.42030 0.97298 7.22532 0.075350 0.000368 -0.006940
7.90638 1.20165 14.46128 -0.076168 0.014096 0.010341
5.76205 3.60490 3.48479 0.011746 0.022277 0.079848
5.79472 4.14746 10.80471 -0.196980 0.875777 -0.290942
8.20043 3.39586 5.38124 0.034276 -0.000111 0.097460
8.11401 3.44896 12.56098 -0.002658 -0.024231 -0.002409
6.10805 6.62384 9.02796 -0.049182 -0.077092 0.101967
8.48264 5.90085 7.15209 -0.003093 0.031148 0.086116
7.91340 6.40807 15.31043 0.111914 0.049613 0.004173
5.83325 8.48218 3.46283 0.000008 0.015663 0.086697
5.69748 9.02149 10.85720 0.374615 -0.658840 0.515191
8.29882 8.29484 5.30974 0.011126 -0.015568 0.126534
8.13735 8.34339 12.77597 -0.023166 -0.086377 0.070353
9.39056 3.78334 15.24319 0.016777 0.080914 0.009120
5.27375 2.17176 15.29289 0.003897 -0.024279 0.043044
5.93055 4.82397 16.88425 -0.163351 0.105112 0.099084
0.64439 0.17696 2.42622 -0.010725 -0.009274 -0.032928
0.74100 0.30869 10.27768 -0.116338 0.002815 -0.068675
2.88448 2.37469 6.29324 -0.004523 0.040109 -0.019846
2.97108 1.84856 12.95938 -0.027198 -0.046751 -0.054523
1.45151 2.64674 2.52576 0.006316 0.007269 -0.042261
1.46876 2.72366 9.72716 -0.027178 -0.087458 -0.031848
4.02164 4.79926 6.28100 0.009951 -0.109405 -0.059569
3.45293 4.30832 13.94776 -0.053266 0.003257 -0.032038
4.47974 3.03892 4.31776 0.055282 -0.021860 -0.050251
4.31661 3.68215 11.26569 -0.498385 -0.644633 1.304773
2.11706 4.27240 4.55941 -0.071019 0.018136 -0.054085
1.87713 3.96135 12.05067 -0.000004 -0.006589 -0.002617
2.55190 0.71329 8.35220 0.038878 -0.000762 -0.024844
1.46903 0.72170 14.92594 -0.020143 -0.013123 -0.023483
0.08341 1.43866 7.87971 -0.020956 0.024298 -0.034348
8.73138 2.25798 15.42002 0.018430 -0.017287 0.010552
0.44175 5.09899 2.57529 0.005611 -0.002591 -0.018721
0.63773 5.16482 10.10864 -0.231529 0.110147 -0.329399
2.95125 7.26048 6.28911 -0.023125 0.083528 -0.068306
3.64674 6.71526 13.14392 -0.087928 -0.018226 -0.105797
1.56248 7.45987 2.50371 0.002225 -0.013174 -0.034478
1.35048 7.61258 9.66019 -0.035731 0.091316 0.050541
4.05657 9.69745 6.29069 0.017531 -0.061812 -0.041963
3.63616 9.20812 13.85940 0.022314 -0.071938 -0.047503
4.59099 7.91576 4.35308 0.061086 0.008011 -0.043350
4.23281 8.50859 11.33557 0.412799 0.249704 -0.517273
2.22236 9.13945 4.50719 -0.068127 0.020445 -0.055792
1.76643 8.44540 12.17899 0.026951 0.049694 0.013454
2.64685 5.65476 8.40204 0.024909 0.021479 -0.054329
0.22681 6.28753 7.66557 0.005320 0.043555 -0.052077
9.01649 5.27265 15.89338 0.023278 0.119955 -0.024155
5.38392 9.65427 2.45359 0.028966 -0.019253 -0.028047
5.55520 0.81078 10.34841 0.079999 -0.053341 0.253770
7.91224 1.92803 6.01403 -0.024561 0.062764 -0.027245
7.61394 1.95643 13.02953 -0.002732 0.024361 0.016099
6.28554 2.33641 2.54176 -0.006980 -0.006131 -0.034045
6.36658 3.19261 9.61539 0.060727 -0.047526 0.201004
8.51294 4.36385 6.64820 -0.007996 -0.108602 -0.089255
8.93128 4.18841 13.73063 -0.004827 0.003830 0.015268
9.44878 3.23774 4.36018 0.093915 -0.017221 -0.078055
9.16950 3.21020 11.41731 1.144526 -0.304374 -1.793889
6.92645 3.97821 4.56292 -0.072385 0.021062 -0.051838
6.82734 4.26054 12.05811 0.008508 0.010171 -0.000936
7.34095 0.97883 8.43504 -0.105568 0.032076 0.071817
6.49536 1.01735 15.29420 -0.075730 0.040504 0.005331
4.89956 1.84076 7.92183 0.041338 0.015446 0.057027
3.83491 1.45151 15.53999 0.021803 0.071139 -0.037848
5.34721 4.79373 2.48188 0.014489 0.008718 -0.046522
5.67529 5.67096 10.26805 -0.186005 0.028007 -0.313950
7.99725 6.80777 5.89551 -0.020004 0.074545 -0.068445
8.03284 6.99944 13.75145 -0.041718 0.046954 0.066687
6.32564 7.19929 2.52386 0.009153 0.001315 -0.031194
6.26555 8.12359 9.63228 -0.017916 0.121423 -0.050345
8.61515 9.23336 6.60173 0.004668 -0.073445 -0.061165
8.60138 9.53647 13.92185 -0.037535 0.014717 0.013675
9.54610 8.16156 4.28925 0.094600 -0.005735 -0.074345
9.07397 8.10290 11.39116 -0.934098 0.244814 1.967232
7.02883 8.89158 4.49465 -0.086823 0.052334 -0.077359
6.70175 8.84895 12.16979 0.010375 0.013420 0.009719
7.51065 6.08997 8.43386 -0.006644 -0.013861 -0.023617
6.48525 5.65827 15.57233 0.112649 0.052962 -0.111891
5.01577 6.66898 7.83504 -0.030335 0.016675 -0.078164
3.91744 5.99380 15.77121 -0.150449 0.327189 0.436240
5.38465 3.37316 16.36526 0.066882 -0.235835 -0.047166
5.28450 2.69484 13.72361 -0.004330 -0.002499 0.079204
8.11429 7.62965 16.39315 0.037483 0.022553 -0.037516
1.17349 3.57104 15.75094 0.012352 0.025300 -0.011554
1.54576 6.32536 14.60258 -0.088305 0.017928 -0.076620
7.16940 4.40458 17.89990 0.237430 -0.079705 0.050605
4.91170 5.64916 17.91427 0.159566 -0.125210 0.212385
0.95210 1.12076 2.52247 -0.001332 -0.004464 0.004855
1.89314 2.93082 1.70904 0.006334 -0.012259 0.018573
0.88183 5.99330 2.57623 -0.001259 -0.008856 0.010292
1.99364 7.70856 1.66965 0.000728 -0.009807 0.033897
5.71907 0.84666 2.54068 0.000546 -0.014469 -0.012986
6.66177 2.60193 1.68657 0.001095 -0.006447 0.023439
5.72170 5.71592 2.54705 0.004900 -0.007801 0.007502
6.71525 7.45201 1.67072 0.007186 -0.012733 0.030274
5.97244 2.24569 13.17987 -0.033297 0.035172 0.032768
0.79320 0.16322 14.49300 -0.008493 0.004332 0.007915
7.50015 8.37815 16.29674 0.046601 0.019580 0.056837
1.43048 2.62508 15.77713 0.004898 0.027003 0.000730
1.06215 6.01475 15.39116 -0.018852 0.001863 -0.009114
7.88867 5.05150 17.98119 0.103811 -0.033396 -0.002670
5.22689 5.58059 18.83504 -0.001360 -0.040870 -0.151371
3.60321 6.50910 16.54141 0.146146 -0.267495 -0.397688
-----------------------------------------------------------------------------------
total drift: 0.053720 -0.010958 0.094355
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4731664016 eV
energy without entropy= -846.6204850741 energy(sigma->0) = -846.52227263
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.122
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.997 0.511 2.141
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.529 2.157
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 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.931 0.456 2.004
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.425 1.907
29 0.623 0.956 0.474 2.053
30 0.623 0.964 0.486 2.073
31 0.618 0.942 0.466 2.026
32 1.239 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 2.975 0.006 4.217
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 3.000 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.002 0.006 4.246
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 1.237 2.963 0.006 4.205
48 1.239 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 2.992 0.006 4.237
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 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.197
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.960 0.004 4.192
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.006 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.973 0.006 4.219
93 1.230 3.008 0.005 4.243
94 1.241 2.981 0.010 4.232
95 1.228 3.000 0.004 4.232
96 1.247 2.976 0.011 4.233
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.213
99 1.243 2.963 0.010 4.217
100 1.245 2.954 0.011 4.209
101 1.249 2.941 0.011 4.201
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 108.13 239.30 16.11 363.54
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1079.120
User time (sec): 873.913
System time (sec): 205.207
Elapsed time (sec): 1079.463
Maximum memory used (kb): 947892.
Average memory used (kb): N/A
Minor page faults: 335517
Major page faults: 0
Voluntary context switches: 24414