iterations/neb0_image08_iter48_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 11:56:44
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 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 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 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.597 0.614- 94 1.62 39 1.62 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 57 1.60 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 1.65 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 1.64 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 1.62 78 1.63 96 1.65 76 1.68
31 0.608 0.495 0.721- 95 1.64 92 1.65 100 1.66 101 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.189 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.354 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 1.60 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 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 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 0.666 0.105 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 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 0.882 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 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.673- 117 0.96 10 1.62
95 0.553 0.346 0.699- 30 1.62 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.833 0.783 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.158 0.649 0.623- 114 0.98 10 1.64
100 0.736 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.579 0.765- 116 0.96 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.613 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.519 0.767- 100 0.97
116 0.536 0.573 0.804- 101 0.96
117 0.370 0.667 0.706- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303760440 0.089731180 0.609509270
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341810660 0.350752460 0.537060180
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316687280 0.597474160 0.614312360
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340510630 0.841694970 0.538590770
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811125850 0.123475160 0.617350990
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832735250 0.354019020 0.536164990
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812351130 0.657960310 0.653627710
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834974660 0.856277410 0.545384110
0.963591760 0.388399610 0.650610200
0.541112730 0.222753390 0.652681830
0.608161910 0.495359850 0.720862400
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304731210 0.189477440 0.553114420
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354075050 0.442104240 0.595222160
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192561080 0.406520080 0.514353380
0.261885800 0.073200270 0.356510000
0.150580440 0.074123210 0.637153340
0.008559350 0.147641230 0.336342060
0.896140960 0.231624430 0.658222710
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.373800420 0.688937340 0.560889230
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373228870 0.945170750 0.591586160
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181051640 0.866865900 0.519841310
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925385170 0.541250170 0.678460040
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781274010 0.200844940 0.556178320
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916576610 0.429777510 0.586065510
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700643180 0.437255130 0.514677700
0.753356380 0.100451130 0.360046030
0.666404560 0.104797000 0.652894430
0.502812360 0.188906410 0.338139770
0.393354420 0.149107850 0.663290210
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824121820 0.718383610 0.587058060
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.882391080 0.978619160 0.594317020
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687620940 0.908142120 0.519420160
0.770772090 0.624976230 0.359995680
0.665791440 0.580679120 0.664692560
0.514737690 0.684396840 0.334435130
0.401558660 0.615553880 0.673172540
0.552939840 0.346144790 0.698657130
0.542304200 0.276645770 0.585838110
0.832988060 0.783283240 0.699718010
0.120389580 0.366642260 0.672307400
0.158320310 0.649146950 0.623230980
0.736129450 0.452125710 0.763988830
0.504216730 0.579270920 0.764978080
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
0.612705940 0.230547510 0.562639910
0.081309550 0.016675470 0.618610930
0.769863320 0.859838690 0.695713560
0.146799600 0.269587270 0.673449570
0.108945590 0.617310870 0.656981460
0.809643530 0.518543990 0.767499700
0.536358710 0.572727200 0.803657690
0.370071820 0.666990710 0.705734150
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
0.30376044 0.08973118 0.60950927
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34181066 0.35075246 0.53706018
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31668728 0.59747416 0.61431236
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34051063 0.84169497 0.53859077
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81112585 0.12347516 0.61735099
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83273525 0.35401902 0.53616499
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81235113 0.65796031 0.65362771
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83497466 0.85627741 0.54538411
0.96359176 0.38839961 0.65061020
0.54111273 0.22275339 0.65268183
0.60816191 0.49535985 0.72086240
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30473121 0.18947744 0.55311442
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35407505 0.44210424 0.59522216
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19256108 0.40652008 0.51435338
0.26188580 0.07320027 0.35651000
0.15058044 0.07412321 0.63715334
0.00855935 0.14764123 0.33634206
0.89614096 0.23162443 0.65822271
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37380042 0.68893734 0.56088923
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37322887 0.94517075 0.59158616
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18105164 0.86686590 0.51984131
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92538517 0.54125017 0.67846004
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78127401 0.20084494 0.55617832
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91657661 0.42977751 0.58606551
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70064318 0.43725513 0.51467770
0.75335638 0.10045113 0.36004603
0.66640456 0.10479700 0.65289443
0.50281236 0.18890641 0.33813977
0.39335442 0.14910785 0.66329021
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82412182 0.71838361 0.58705806
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88239108 0.97861916 0.59431702
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68762094 0.90814212 0.51942016
0.77077209 0.62497623 0.35999568
0.66579144 0.58067912 0.66469256
0.51473769 0.68439684 0.33443513
0.40155866 0.61555388 0.67317254
0.55293984 0.34614479 0.69865713
0.54230420 0.27664577 0.58583811
0.83298806 0.78328324 0.69971801
0.12038958 0.36664226 0.67230740
0.15832031 0.64914695 0.62323098
0.73612945 0.45212571 0.76398883
0.50421673 0.57927092 0.76497808
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
0.61270594 0.23054751 0.56263991
0.08130955 0.01667547 0.61861093
0.76986332 0.85983869 0.69571356
0.14679960 0.26958727 0.67344957
0.10894559 0.61731087 0.65698146
0.80964353 0.51854399 0.76749970
0.53635871 0.57272720 0.80365769
0.37007182 0.66699071 0.70573415
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95993893 0.87436933 14.27938813
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33071245 3.41784421 12.58207404
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08590220 5.82197941 14.39191339
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31804454 8.20174513 12.61793221
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90386984 1.20318147 14.46310144
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11443875 3.44967462 12.56110181
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91580936 6.41137581 15.31298083
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13626028 8.34384109 12.77708441
9.38954646 3.78469009 15.24228757
5.27277560 2.17058031 15.29082106
5.92612426 4.82694489 16.88813363
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96939842 1.84632881 12.95818764
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45022059 4.30800519 13.94467429
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87637678 3.96126175 12.05010639
2.55189904 0.71328685 8.35220220
1.46730399 0.72228028 14.92702456
0.08340505 1.43866339 7.87971415
8.73228428 2.25702257 15.42063102
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.64243091 6.71322590 13.14033340
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63686154 9.21004624 13.85949125
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76422512 8.44701873 12.17867586
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01724922 5.27411486 15.89474471
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61298396 1.95709737 13.02996770
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93141579 4.18788959 13.73015523
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82729135 4.26075391 12.05770446
7.34094564 0.97882796 8.43504318
6.49365928 1.02117550 15.29580178
4.89956454 1.84076451 7.92183033
3.83297134 1.45295460 15.53935079
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.03050673 7.00015978 13.75340837
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.59830105 9.53597825 13.92346896
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70039848 8.84922742 12.16880929
7.51064989 6.08996838 8.43386359
6.48768484 5.65832316 15.57220459
5.01576877 6.66898182 7.83503921
3.91291608 5.99815398 15.77087085
5.38802274 3.37294560 16.36791567
5.28438566 2.69572491 13.72482777
8.11690221 7.63256254 16.39276963
1.17311459 3.57267951 15.75060263
1.54272376 6.32549561 14.60085597
7.17308092 4.40565760 17.89848583
4.91324917 5.64460121 17.92166167
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
5.97040275 2.24652871 13.18134777
0.79230627 0.16249112 14.49261891
7.50179455 8.37854334 16.29895466
1.43046228 2.62694463 15.77736102
1.06160069 6.01527466 15.39155141
7.88942564 5.05285857 17.98073737
5.22645091 5.58083711 18.82783519
3.60609824 6.49937092 16.53371383
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237492E+04 (-0.2386430E+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 = 46087.25493124
-Hartree energ DENC = -76191.78158173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03372223
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00685714
eigenvalues EBANDS = -1931.06766620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.49246480 eV
energy without entropy = 4237.49932194 energy(sigma->0) = 4237.49475052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4665698E+04 (-0.4566771E+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 = 46087.25493124
-Hartree energ DENC = -76191.78158173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03372223
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01080820
eigenvalues EBANDS = -6596.78367197
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.20587563 eV
energy without entropy = -428.21668382 energy(sigma->0) = -428.20947836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147199E+03 (-0.5125384E+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 = 46087.25493124
-Hartree energ DENC = -76191.78158173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03372223
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17172870
eigenvalues EBANDS = -7111.66448877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.92577193 eV
energy without entropy = -943.09750063 energy(sigma->0) = -942.98301483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226423E+02 (-0.1221822E+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 = 46087.25493124
-Hartree energ DENC = -76191.78158173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03372223
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17603957
eigenvalues EBANDS = -7123.93303291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19000519 eV
energy without entropy = -955.36604476 energy(sigma->0) = -955.24868505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4030035E+00 (-0.4024547E+00)
number of electron 560.0000542 magnetization
augmentation part 51.8939381 magnetization
Broyden mixing:
rms(total) = 0.81267E+01 rms(broyden)= 0.81211E+01
rms(prec ) = 0.84394E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -76191.78158173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03372223
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17568346
eigenvalues EBANDS = -7124.33568030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59300870 eV
energy without entropy = -955.76869216 energy(sigma->0) = -955.65156985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1080367E+03 (-0.4715972E+02)
number of electron 560.0000454 magnetization
augmentation part 42.2546645 magnetization
Broyden mixing:
rms(total) = 0.37632E+01 rms(broyden)= 0.37609E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -77516.77406556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.90616368
PAW double counting = 45902.79549349 -45506.17606029
entropy T*S EENTRO = 0.06441853
eigenvalues EBANDS = -5751.34432673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.55627465 eV
energy without entropy = -847.62069319 energy(sigma->0) = -847.57774750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6039684E+00 (-0.1477217E+01)
number of electron 560.0000452 magnetization
augmentation part 41.5698367 magnetization
Broyden mixing:
rms(total) = 0.14799E+01 rms(broyden)= 0.14797E+01
rms(prec ) = 0.15098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
1.2862 1.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -77734.41845525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07195719
PAW double counting = 65510.37748662 -65113.44533679
entropy T*S EENTRO = 0.09916221
eigenvalues EBANDS = -5544.60922247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95230625 eV
energy without entropy = -847.05146846 energy(sigma->0) = -846.98536032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3087990E+00 (-0.2020606E+00)
number of electron 560.0000457 magnetization
augmentation part 41.7896752 magnetization
Broyden mixing:
rms(total) = 0.60550E+00 rms(broyden)= 0.60542E+00
rms(prec ) = 0.62486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
1.0723 1.0723 2.3025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -77846.60340305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14093532
PAW double counting = 75917.41407112 -75520.50613145
entropy T*S EENTRO = 0.02293777
eigenvalues EBANDS = -5436.08401914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64350721 eV
energy without entropy = -846.66644498 energy(sigma->0) = -846.65115313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.9137288E-01 (-0.7720275E-01)
number of electron 560.0000455 magnetization
augmentation part 41.7127883 magnetization
Broyden mixing:
rms(total) = 0.14638E+00 rms(broyden)= 0.14617E+00
rms(prec ) = 0.16059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
2.4800 1.1281 1.1281 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -77965.74385949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21127039
PAW double counting = 82702.60621284 -82306.25160575
entropy T*S EENTRO = 0.03666291
eigenvalues EBANDS = -5321.38291747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55213433 eV
energy without entropy = -846.58879724 energy(sigma->0) = -846.56435530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.4715199E-01 (-0.1499300E-01)
number of electron 560.0000455 magnetization
augmentation part 41.6791803 magnetization
Broyden mixing:
rms(total) = 0.10258E+00 rms(broyden)= 0.10241E+00
rms(prec ) = 0.11919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
2.5016 1.3810 0.8716 0.8716 1.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -77996.37223333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27570744
PAW double counting = 83232.24126944 -82835.91078642
entropy T*S EENTRO = 0.10303184
eigenvalues EBANDS = -5291.81407355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50498234 eV
energy without entropy = -846.60801418 energy(sigma->0) = -846.53932629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) : 0.2050334E-01 (-0.9912165E-02)
number of electron 560.0000456 magnetization
augmentation part 41.6850894 magnetization
Broyden mixing:
rms(total) = 0.10426E+00 rms(broyden)= 0.10372E+00
rms(prec ) = 0.12032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.5354 1.3277 1.0643 0.7821 0.7821 0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78007.40775236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46742094
PAW double counting = 82967.97982428 -82571.57721368
entropy T*S EENTRO = 0.12692502
eigenvalues EBANDS = -5281.04578544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48447900 eV
energy without entropy = -846.61140402 energy(sigma->0) = -846.52678734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.4003902E-02 (-0.1241876E-01)
number of electron 560.0000454 magnetization
augmentation part 41.6804862 magnetization
Broyden mixing:
rms(total) = 0.71891E-01 rms(broyden)= 0.71117E-01
rms(prec ) = 0.90955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
2.5459 1.5791 1.0292 1.0292 1.0397 0.7393 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78017.16573507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58353932
PAW double counting = 82994.06084438 -82597.65000760
entropy T*S EENTRO = 0.13170979
eigenvalues EBANDS = -5271.41292815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48047510 eV
energy without entropy = -846.61218489 energy(sigma->0) = -846.52437836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.8892338E-02 (-0.5901946E-02)
number of electron 560.0000454 magnetization
augmentation part 41.6814710 magnetization
Broyden mixing:
rms(total) = 0.72732E-01 rms(broyden)= 0.72212E-01
rms(prec ) = 0.87539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
2.5615 1.4839 1.0740 1.0740 1.0633 0.6107 0.4584 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78029.35820677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71626803
PAW double counting = 82762.69471921 -82366.23075003
entropy T*S EENTRO = 0.13404841
eigenvalues EBANDS = -5259.39976386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47158276 eV
energy without entropy = -846.60563117 energy(sigma->0) = -846.51626556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.5522621E-02 (-0.2016369E-02)
number of electron 560.0000455 magnetization
augmentation part 41.6784774 magnetization
Broyden mixing:
rms(total) = 0.30906E-01 rms(broyden)= 0.30568E-01
rms(prec ) = 0.42461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
2.4127 2.4127 0.9788 0.9788 1.0302 1.0302 0.5038 0.5038 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78033.05826877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74557079
PAW double counting = 82755.29114396 -82358.82139128
entropy T*S EENTRO = 0.13601356
eigenvalues EBANDS = -5255.73123064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46606014 eV
energy without entropy = -846.60207370 energy(sigma->0) = -846.51139799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.3937245E-02 (-0.4848238E-02)
number of electron 560.0000454 magnetization
augmentation part 41.6788627 magnetization
Broyden mixing:
rms(total) = 0.68198E-01 rms(broyden)= 0.67878E-01
rms(prec ) = 0.85940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
2.5982 2.3486 1.0150 1.0150 1.0130 1.0130 0.8860 0.3759 0.3759 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78048.19990033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83468377
PAW double counting = 82516.08529798 -82119.56406899
entropy T*S EENTRO = 0.14258505
eigenvalues EBANDS = -5240.74069710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46999738 eV
energy without entropy = -846.61258244 energy(sigma->0) = -846.51752574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.7503378E-02 (-0.1996776E-02)
number of electron 560.0000455 magnetization
augmentation part 41.6788151 magnetization
Broyden mixing:
rms(total) = 0.28272E-01 rms(broyden)= 0.28097E-01
rms(prec ) = 0.36016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0429
2.5599 2.3890 1.0893 1.0893 0.9994 0.9994 0.6242 0.6242 0.4259 0.4259
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78055.64856157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87650621
PAW double counting = 82469.50735517 -82072.96560183
entropy T*S EENTRO = 0.14232736
eigenvalues EBANDS = -5233.34662158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46249401 eV
energy without entropy = -846.60482137 energy(sigma->0) = -846.50993646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6921456E-03 (-0.5834349E-03)
number of electron 560.0000455 magnetization
augmentation part 41.6793289 magnetization
Broyden mixing:
rms(total) = 0.15904E-01 rms(broyden)= 0.15757E-01
rms(prec ) = 0.22729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0499
2.6103 2.6103 1.0775 1.0775 1.0703 1.0703 0.7616 0.7616 0.5284 0.3939
0.3939 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78060.00231277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88562026
PAW double counting = 82465.08410903 -82068.53740652
entropy T*S EENTRO = 0.14298005
eigenvalues EBANDS = -5229.00827843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46318615 eV
energy without entropy = -846.60616620 energy(sigma->0) = -846.51084617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1239302E-02 (-0.1662908E-03)
number of electron 560.0000455 magnetization
augmentation part 41.6788569 magnetization
Broyden mixing:
rms(total) = 0.13919E-01 rms(broyden)= 0.13894E-01
rms(prec ) = 0.20578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
3.0743 2.5969 1.3861 1.3861 1.1374 1.1374 0.7994 0.7994 0.6657 0.5807
0.3955 0.3955 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78067.61799518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92174084
PAW double counting = 82435.88482931 -82039.32581535
entropy T*S EENTRO = 0.14396135
eigenvalues EBANDS = -5221.44324866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46442545 eV
energy without entropy = -846.60838681 energy(sigma->0) = -846.51241257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3579221E-02 (-0.2753664E-03)
number of electron 560.0000454 magnetization
augmentation part 41.6790505 magnetization
Broyden mixing:
rms(total) = 0.10832E-01 rms(broyden)= 0.10797E-01
rms(prec ) = 0.13712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
3.2714 2.6099 1.6221 1.1732 1.1732 1.1349 0.9139 0.9139 0.6610 0.6610
0.5149 0.3978 0.3978 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78079.60952371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95871134
PAW double counting = 82439.69250545 -82043.12339718
entropy T*S EENTRO = 0.14560031
eigenvalues EBANDS = -5209.50400312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46800468 eV
energy without entropy = -846.61360498 energy(sigma->0) = -846.51653811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.2357179E-02 (-0.1642727E-03)
number of electron 560.0000454 magnetization
augmentation part 41.6781644 magnetization
Broyden mixing:
rms(total) = 0.92201E-02 rms(broyden)= 0.91290E-02
rms(prec ) = 0.11396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
3.6847 2.5898 1.9214 1.1358 1.1358 1.0589 0.9756 0.9756 0.6942 0.6942
0.5886 0.5076 0.3933 0.3933 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78084.55848770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97094601
PAW double counting = 82463.15606337 -82066.58996018
entropy T*S EENTRO = 0.14655443
eigenvalues EBANDS = -5204.56758002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47036186 eV
energy without entropy = -846.61691628 energy(sigma->0) = -846.51921333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1716745E-02 (-0.6542557E-04)
number of electron 560.0000454 magnetization
augmentation part 41.6782013 magnetization
Broyden mixing:
rms(total) = 0.57556E-02 rms(broyden)= 0.57379E-02
rms(prec ) = 0.74224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
4.3620 2.6214 2.1748 1.3716 1.3716 0.8643 0.8643 0.9812 0.9812 0.9118
0.6048 0.6048 0.4839 0.3940 0.3940 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78087.85056202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98066225
PAW double counting = 82473.09983983 -82076.53427717
entropy T*S EENTRO = 0.14673640
eigenvalues EBANDS = -5201.28658013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47207860 eV
energy without entropy = -846.61881500 energy(sigma->0) = -846.52099073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2193420E-02 (-0.2852163E-04)
number of electron 560.0000454 magnetization
augmentation part 41.6775190 magnetization
Broyden mixing:
rms(total) = 0.32675E-02 rms(broyden)= 0.32461E-02
rms(prec ) = 0.41012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
5.3580 2.6374 2.4411 1.3332 1.3332 1.0637 1.0637 0.8713 0.8713 0.9243
0.7218 0.7218 0.6133 0.4802 0.3941 0.3941 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78091.50536213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98957515
PAW double counting = 82490.76907661 -82094.20784383
entropy T*S EENTRO = 0.14694589
eigenvalues EBANDS = -5197.63876594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47427202 eV
energy without entropy = -846.62121791 energy(sigma->0) = -846.52325398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1013729E-02 (-0.1294494E-04)
number of electron 560.0000454 magnetization
augmentation part 41.6774737 magnetization
Broyden mixing:
rms(total) = 0.19547E-02 rms(broyden)= 0.19464E-02
rms(prec ) = 0.23874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
5.7701 2.6646 2.5659 1.3194 1.3194 1.4025 0.8464 0.8464 0.9644 0.9644
0.8935 0.6847 0.6847 0.5575 0.4870 0.3942 0.3942 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78093.11303092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99002788
PAW double counting = 82498.90984674 -82102.35043624
entropy T*S EENTRO = 0.14687488
eigenvalues EBANDS = -5196.03067033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47528575 eV
energy without entropy = -846.62216063 energy(sigma->0) = -846.52424404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.4917272E-03 (-0.4814853E-05)
number of electron 560.0000454 magnetization
augmentation part 41.6776235 magnetization
Broyden mixing:
rms(total) = 0.16826E-02 rms(broyden)= 0.16800E-02
rms(prec ) = 0.20262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
6.0850 2.7912 2.5239 1.8217 1.3275 1.3275 1.0061 1.0061 0.8659 0.8659
0.7844 0.7844 0.6901 0.6901 0.6804 0.4809 0.3942 0.3942 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78093.67937251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98843445
PAW double counting = 82500.80787775 -82104.24911001
entropy T*S EENTRO = 0.14680307
eigenvalues EBANDS = -5195.46251246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47577748 eV
energy without entropy = -846.62258055 energy(sigma->0) = -846.52471183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3204428E-03 (-0.2805070E-05)
number of electron 560.0000454 magnetization
augmentation part 41.6775637 magnetization
Broyden mixing:
rms(total) = 0.16307E-02 rms(broyden)= 0.16223E-02
rms(prec ) = 0.18947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
6.9730 2.9019 2.5152 1.9692 1.4749 1.2085 1.2085 1.1076 1.1076 0.8387
0.8387 0.9250 0.7203 0.7203 0.6202 0.6202 0.4830 0.3941 0.3941 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78094.01996950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98803357
PAW double counting = 82498.82867918 -82102.27028395
entropy T*S EENTRO = 0.14688328
eigenvalues EBANDS = -5195.12154272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47609792 eV
energy without entropy = -846.62298119 energy(sigma->0) = -846.52505901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2023508E-03 (-0.2634068E-05)
number of electron 560.0000454 magnetization
augmentation part 41.6776006 magnetization
Broyden mixing:
rms(total) = 0.58148E-03 rms(broyden)= 0.57152E-03
rms(prec ) = 0.69176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
7.2377 3.3864 2.6047 2.0395 2.0395 1.2214 1.2214 1.0544 1.0544 0.8283
0.8283 0.7983 0.7983 0.7117 0.7117 0.7179 0.2446 0.3941 0.3941 0.4849
0.5524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78094.23431839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98781947
PAW double counting = 82497.67539659 -82101.11685791
entropy T*S EENTRO = 0.14671106
eigenvalues EBANDS = -5194.90715332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47630027 eV
energy without entropy = -846.62301133 energy(sigma->0) = -846.52520395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8745371E-04 (-0.1010698E-05)
number of electron 560.0000454 magnetization
augmentation part 41.6776297 magnetization
Broyden mixing:
rms(total) = 0.93248E-03 rms(broyden)= 0.92879E-03
rms(prec ) = 0.11258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
7.3830 3.5431 2.5006 2.4360 1.8055 1.3197 1.3197 1.0515 1.0515 0.9360
0.9360 0.8271 0.8271 0.6948 0.6948 0.2446 0.3941 0.3941 0.7318 0.6106
0.6106 0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78094.28380318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98739547
PAW double counting = 82497.59793911 -82101.03927445
entropy T*S EENTRO = 0.14664238
eigenvalues EBANDS = -5194.85738929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47638772 eV
energy without entropy = -846.62303010 energy(sigma->0) = -846.52526852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2191029E-04 (-0.6327387E-06)
number of electron 560.0000454 magnetization
augmentation part 41.6776228 magnetization
Broyden mixing:
rms(total) = 0.49028E-03 rms(broyden)= 0.48711E-03
rms(prec ) = 0.53607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
7.4963 3.4059 2.4578 2.2405 2.2405 1.3338 1.3338 1.0713 1.0713 0.9609
0.9609 0.8600 0.8600 0.7135 0.7135 0.6962 0.6962 0.2446 0.3941 0.3941
0.6109 0.6109 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78094.32196117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98774262
PAW double counting = 82496.91735304 -82100.35855107
entropy T*S EENTRO = 0.14668619
eigenvalues EBANDS = -5194.81978148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47640963 eV
energy without entropy = -846.62309583 energy(sigma->0) = -846.52530503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1007074E-04 (-0.1545727E-06)
number of electron 560.0000454 magnetization
augmentation part 41.6776202 magnetization
Broyden mixing:
rms(total) = 0.35966E-03 rms(broyden)= 0.35929E-03
rms(prec ) = 0.40157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
7.6347 3.8826 2.6021 2.3247 2.3247 1.3167 1.3167 1.0662 1.0662 1.1224
1.1224 0.8202 0.8202 0.8722 0.8722 0.7507 0.7507 0.2446 0.3941 0.3941
0.7096 0.7096 0.5978 0.4833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78094.31222990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98779969
PAW double counting = 82496.57709757 -82100.01821100
entropy T*S EENTRO = 0.14666395
eigenvalues EBANDS = -5194.82964224
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47641970 eV
energy without entropy = -846.62308365 energy(sigma->0) = -846.52530769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.1430791E-04 (-0.2391949E-06)
number of electron 560.0000454 magnetization
augmentation part 41.6776081 magnetization
Broyden mixing:
rms(total) = 0.25929E-03 rms(broyden)= 0.25705E-03
rms(prec ) = 0.29147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4291
7.9519 3.8886 2.5919 2.5919 2.1810 1.5552 1.2972 1.2972 1.0445 1.0445
1.0289 1.0289 0.8392 0.8392 0.8216 0.8216 0.7353 0.7353 0.2446 0.3941
0.3941 0.6562 0.6562 0.6037 0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78094.30381952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98789427
PAW double counting = 82496.59032175 -82100.03141703
entropy T*S EENTRO = 0.14663507
eigenvalues EBANDS = -5194.83815078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47643401 eV
energy without entropy = -846.62306908 energy(sigma->0) = -846.52531237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3182446E-05 (-0.7756997E-07)
number of electron 560.0000454 magnetization
augmentation part 41.6776081 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.25493124
-Hartree energ DENC = -78094.30956752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98802255
PAW double counting = 82496.33505587 -82099.77608101
entropy T*S EENTRO = 0.14661964
eigenvalues EBANDS = -5194.83258897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47643719 eV
energy without entropy = -846.62305684 energy(sigma->0) = -846.52531041
--------------------------------------------------------------------------------------------------------
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)
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6 -90.1085 7 -90.2633 8 -90.0450 9 -90.0718 10 -89.6284
11 -89.9165 12 -90.2288 13 -90.1062 14 -90.0560 15 -90.2386
16 -90.0782 17 -90.9827 18 -89.9204 19 -90.2104 20 -90.0733
21 -90.2646 22 -90.0286 23 -89.9985 24 -90.5241 25 -89.9215
26 -90.3643 27 -90.0844 28 -91.1064 29 -90.6049 30 -90.4613
31 -90.1742 32 -75.4696 33 -76.1057 34 -75.9928 35 -76.0120
36 -76.4634 37 -75.9533 38 -75.9858 39 -75.6190 40 -75.9861
41 -76.1521 42 -76.0070 43 -75.7296 44 -75.9832 45 -76.2291
46 -75.9546 47 -76.5125 48 -75.4517 49 -75.9346 50 -75.9465
51 -75.8670 52 -76.4504 53 -76.0586 54 -76.0047 55 -76.1222
56 -75.9933 57 -76.1471 58 -76.0031 59 -76.1628 60 -75.9421
61 -75.9056 62 -76.3233 63 -75.4578 64 -76.2891 65 -75.9505
66 -76.7149 67 -76.4952 68 -76.2230 69 -75.9461 70 -76.3977
71 -76.0038 72 -76.2009 73 -75.9977 74 -76.3568 75 -76.0276
76 -76.5196 77 -76.0783 78 -76.1835 79 -75.4551 80 -75.9014
81 -75.9287 82 -76.3625 83 -76.5005 84 -76.0125 85 -75.9787
86 -76.7421 87 -76.0131 88 -76.3390 89 -76.0097 90 -76.2726
91 -75.9553 92 -75.9513 93 -75.9742 94 -75.8445 95 -76.2277
96 -76.2748 97 -76.1485 98 -76.1424 99 -75.7160 100 -75.7364
101 -76.0187 102 -38.9491 103 -40.6933 104 -38.9623 105 -40.6730
106 -38.9309 107 -40.7187 108 -38.9489 109 -40.7259 110 -40.2468
111 -40.2066 112 -40.4375 113 -40.0122 114 -39.8431 115 -40.0899
116 -40.4028 117 -40.1197
E-fermi : -2.3015 XC(G=0): -6.1298 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2113 2.00000
2 -21.6935 2.00000
3 -21.6326 2.00000
4 -21.5283 2.00000
5 -21.4958 2.00000
6 -21.3891 2.00000
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244 -3.2826 2.00000
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249 -3.1611 2.00000
250 -3.1488 2.00000
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252 -3.1097 2.00000
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254 -3.0608 2.00000
255 -3.0354 2.00000
256 -3.0090 2.00001
257 -2.9945 2.00001
258 -2.9611 2.00003
259 -2.9596 2.00003
260 -2.9474 2.00005
261 -2.9397 2.00006
262 -2.8998 2.00020
263 -2.8839 2.00030
264 -2.8598 2.00057
265 -2.8557 2.00063
266 -2.7905 2.00295
267 -2.7525 2.00645
268 -2.7337 2.00919
269 -2.6971 2.01717
270 -2.6668 2.02687
271 -2.6620 2.02868
272 -2.5971 2.05725
273 -2.5464 2.07092
274 -2.5359 2.06999
275 -2.5014 2.05015
276 -2.4783 2.01702
277 -2.4547 1.96168
278 -2.4392 1.91149
279 -2.4031 1.74860
280 -2.3921 1.68638
281 2.6872 -0.00000
282 3.1172 0.00000
283 3.6632 0.00000
284 4.0634 0.00000
285 4.3756 0.00000
286 4.3974 0.00000
287 4.5106 0.00000
288 4.5931 0.00000
289 4.6713 0.00000
290 4.8404 0.00000
291 4.9628 0.00000
292 5.0790 0.00000
293 5.1117 0.00000
294 5.2900 0.00000
295 5.2995 0.00000
296 5.3768 0.00000
297 5.3948 0.00000
298 5.4401 0.00000
299 5.5396 0.00000
300 5.5549 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57510.13720 57534.46010-68957.53112 11.34224 295.13962 -175.76805
Hartree 67626.33332 67293.54963-56825.59354 30.18962 288.88333 -63.57226
E(xc) -2611.32519 -2609.41983 -2611.01614 0.83059 -0.12808 -0.41977
Local ************************117894.80623 -17.19980 -586.80742 197.60685
n-local -803.11605 -795.31175 -778.38993 -8.93778 -0.86630 -3.35136
augment 337.20751 331.10419 328.66361 -0.40694 0.32753 2.95616
Kinetic 10562.82147 10464.85926 10425.14516 -8.29561 3.86713 44.74803
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1407545 -25.3551091 -40.3185308 7.5223221 0.4157987 2.1996022
in kB -10.9050018 -18.2618052 -29.0390846 5.4178896 0.2994756 1.5842451
external PRESSURE = -19.4019639 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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-----------------------------------------------------------------------------------------------
-.917E+02 -.814E+02 0.508E+02 0.142E-13 0.284E-12 0.432E-11 0.918E+02 0.813E+02 -.507E+02 -.227E-02 -.625E-03 -.779E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.042348 0.038384 0.020456
3.58959 1.21708 7.20073 -0.067902 -0.051102 0.020470
2.95994 0.87437 14.27939 -0.145180 0.068751 0.018718
0.92656 3.88259 3.51145 -0.027717 -0.002160 0.082814
0.85831 3.73111 10.84176 -0.177971 0.313910 -0.625985
3.37277 3.62283 5.36114 0.017040 0.009906 0.066749
3.33071 3.41784 12.58207 -0.086145 -0.033263 0.125863
1.20356 6.15965 8.95365 -0.049515 -0.136502 0.101375
3.64701 6.09212 7.18926 0.022702 0.013200 0.110153
3.08590 5.82198 14.39191 -0.149749 -0.055036 -0.164567
1.05408 8.74028 3.43899 0.013193 0.000974 0.092405
0.80825 8.54511 10.86511 0.228464 -0.081323 -0.076204
3.45220 8.50379 5.35799 -0.003066 -0.043357 0.086208
3.31804 8.20175 12.61793 -0.187298 -0.002237 0.151970
6.03615 1.69686 9.06506 0.070386 -0.089472 -0.236266
8.42030 0.97298 7.22532 0.077463 -0.000343 -0.009847
7.90387 1.20318 14.46310 -0.013023 -0.005445 -0.041302
5.76205 3.60490 3.48479 0.013005 0.021712 0.078607
5.79472 4.14746 10.80471 -0.176934 0.881709 -0.304566
8.20043 3.39586 5.38124 0.034721 0.001135 0.096868
8.11444 3.44967 12.56110 -0.034814 -0.058371 -0.022861
6.10805 6.62384 9.02796 -0.044344 -0.074868 0.095504
8.48264 5.90085 7.15209 0.000667 0.030975 0.084491
7.91581 6.41138 15.31298 0.041510 -0.041806 -0.021664
5.83325 8.48218 3.46283 0.001218 0.015126 0.085611
5.69748 9.02149 10.85720 0.375094 -0.651469 0.488658
8.29882 8.29484 5.30974 0.011354 -0.015734 0.125303
8.13626 8.34384 12.77708 -0.017385 -0.095587 0.042737
9.38955 3.78469 15.24229 0.045560 0.058713 0.071564
5.27278 2.17058 15.29082 -0.022966 0.132936 0.213725
5.92612 4.82694 16.88813 0.064561 0.000652 -0.047150
0.64439 0.17696 2.42622 -0.010794 -0.009343 -0.032808
0.74100 0.30869 10.27768 -0.116426 0.011638 -0.080014
2.88448 2.37469 6.29324 -0.004045 0.039464 -0.018309
2.96940 1.84633 12.95819 -0.001728 0.001420 -0.070233
1.45151 2.64674 2.52576 0.006300 0.007279 -0.041792
1.46876 2.72366 9.72716 -0.024637 -0.087684 -0.034348
4.02164 4.79926 6.28100 0.010640 -0.108538 -0.058139
3.45022 4.30801 13.94467 -0.038232 0.007078 -0.032681
4.47974 3.03892 4.31776 0.054292 -0.022211 -0.048919
4.31661 3.68215 11.26569 -0.462252 -0.644792 1.244718
2.11706 4.27240 4.55941 -0.069787 0.018127 -0.052518
1.87638 3.96126 12.05011 0.021608 -0.015371 -0.002634
2.55190 0.71329 8.35220 0.041360 -0.000136 -0.025443
1.46730 0.72228 14.92702 -0.002149 -0.036557 -0.055737
0.08341 1.43866 7.87971 -0.020968 0.025451 -0.034964
8.73228 2.25702 15.42063 0.018659 0.017315 0.005330
0.44175 5.09899 2.57529 0.004980 -0.002705 -0.019004
0.63773 5.16482 10.10864 -0.232584 0.110314 -0.332717
2.95125 7.26048 6.28911 -0.022480 0.083087 -0.067030
3.64243 6.71323 13.14033 -0.071518 0.052853 -0.117028
1.56248 7.45987 2.50371 0.002322 -0.012900 -0.034094
1.35048 7.61258 9.66019 -0.033122 0.088874 0.047913
4.05657 9.69745 6.29069 0.018018 -0.060811 -0.040260
3.63686 9.21005 13.85949 0.026902 -0.158506 -0.101968
4.59099 7.91576 4.35308 0.060106 0.007763 -0.041991
4.23281 8.50859 11.33557 0.437867 0.261055 -0.566456
2.22236 9.13945 4.50719 -0.067087 0.020514 -0.054265
1.76423 8.44702 12.17868 0.129532 0.040190 0.063558
2.64685 5.65476 8.40204 0.027827 0.020830 -0.054693
0.22681 6.28753 7.66557 0.004754 0.043288 -0.052328
9.01725 5.27411 15.89474 0.037054 0.110882 -0.047351
5.38392 9.65427 2.45359 0.028025 -0.019554 -0.028573
5.55520 0.81078 10.34841 0.075588 -0.051565 0.253009
7.91224 1.92803 6.01403 -0.024989 0.061872 -0.025985
7.61298 1.95710 13.02997 -0.000289 0.027451 0.028620
6.28554 2.33641 2.54176 -0.007191 -0.006143 -0.033487
6.36658 3.19261 9.61539 0.056238 -0.045613 0.204543
8.51294 4.36385 6.64820 -0.008699 -0.108668 -0.088645
8.93142 4.18789 13.73016 0.003032 0.031978 0.026205
9.44878 3.23774 4.36018 0.093628 -0.017547 -0.077523
9.16950 3.21020 11.41731 1.139261 -0.304933 -1.794738
6.92645 3.97821 4.56292 -0.072440 0.021156 -0.051056
6.82729 4.26075 12.05770 0.010664 0.007943 0.005525
7.34095 0.97883 8.43504 -0.108311 0.033130 0.074160
6.49366 1.02118 15.29580 -0.050460 -0.027348 0.005660
4.89956 1.84076 7.92183 0.042440 0.016409 0.059114
3.83297 1.45295 15.53935 0.055815 0.088535 -0.001033
5.34721 4.79373 2.48188 0.013341 0.008369 -0.047080
5.67529 5.67096 10.26805 -0.191568 0.023465 -0.310477
7.99725 6.80777 5.89551 -0.020614 0.074359 -0.067685
8.03051 7.00016 13.75341 -0.025034 0.064837 0.034124
6.32564 7.19929 2.52386 0.009000 0.001376 -0.030718
6.26555 8.12359 9.63228 -0.022222 0.120107 -0.051068
8.61515 9.23336 6.60173 0.004414 -0.072407 -0.059736
8.59830 9.53598 13.92347 -0.050540 0.050080 0.024238
9.54610 8.16156 4.28925 0.094460 -0.005742 -0.073835
9.07397 8.10290 11.39116 -0.966115 0.246575 1.991259
7.02883 8.89158 4.49465 -0.086793 0.052552 -0.076480
6.70040 8.84923 12.16881 0.047216 0.003026 0.044503
7.51065 6.08997 8.43386 -0.010734 -0.013494 -0.020591
6.48768 5.65832 15.57220 0.058053 0.052243 -0.023119
5.01577 6.66898 7.83504 -0.029465 0.016754 -0.076097
3.91292 5.99815 15.77087 0.140263 -0.073232 -0.095779
5.38802 3.37295 16.36792 0.022416 -0.291429 -0.120512
5.28439 2.69572 13.72483 -0.054660 0.032819 0.052802
8.11690 7.63256 16.39277 0.085524 0.002225 0.010425
1.17311 3.57268 15.75060 -0.006757 0.029735 -0.017999
1.54272 6.32550 14.60086 -0.033109 -0.002414 -0.068322
7.17308 4.40566 17.89849 0.100490 -0.114063 0.023329
4.91325 5.64460 17.92166 -0.140946 -0.025723 -0.459194
0.95210 1.12076 2.52247 -0.001320 -0.004076 0.004870
1.89314 2.93082 1.70904 0.006437 -0.012160 0.018449
0.88183 5.99330 2.57623 -0.001065 -0.008171 0.010330
1.99364 7.70856 1.66965 0.000748 -0.009793 0.033912
5.71907 0.84666 2.54068 0.000798 -0.013531 -0.012888
6.66177 2.60193 1.68657 0.001190 -0.006322 0.023278
5.72170 5.71592 2.54705 0.005221 -0.006768 0.007584
6.71525 7.45201 1.67072 0.007244 -0.012693 0.030202
5.97040 2.24653 13.18135 0.016486 0.012929 -0.008237
0.79231 0.16249 14.49262 0.018067 0.028370 0.025357
7.50179 8.37854 16.29895 0.003500 0.078728 0.050820
1.43046 2.62694 15.77736 0.002696 0.023885 -0.001316
1.06160 6.01527 15.39155 -0.011298 0.005612 -0.016874
7.88943 5.05286 17.98074 0.168737 0.028610 0.002807
5.22645 5.58084 18.82784 0.225245 -0.081667 0.546357
3.60610 6.49937 16.53371 -0.106608 0.132050 0.193935
-----------------------------------------------------------------------------------
total drift: 0.053290 -0.016738 0.086130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4764371943 eV
energy without entropy= -846.6230568380 energy(sigma->0) = -846.52531041
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.505 2.123
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.511 2.139
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.473 2.041
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 1.034 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 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.424 1.905
29 0.623 0.955 0.473 2.051
30 0.623 0.965 0.486 2.074
31 0.617 0.941 0.465 2.022
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 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.999 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.002 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.237 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.246
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 2.951 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 4.237
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 2.999 0.007 4.247
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 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.960 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 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.240 2.992 0.010 4.242
95 1.228 2.998 0.004 4.230
96 1.247 2.977 0.011 4.235
97 1.244 2.953 0.011 4.209
98 1.246 2.956 0.011 4.213
99 1.244 2.961 0.010 4.215
100 1.245 2.954 0.011 4.209
101 1.248 2.953 0.012 4.212
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 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.158 0.006 0.000 0.164
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.14 239.32 16.11 363.56
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1080.316
User time (sec): 862.262
System time (sec): 218.054
Elapsed time (sec): 1080.881
Maximum memory used (kb): 948860.
Average memory used (kb): N/A
Minor page faults: 333078
Major page faults: 0
Voluntary context switches: 25503