./iterations/neb0_image08_iter21_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 02:25:40
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.352 0.538- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.598 0.615- 39 1.62 99 1.62 51 1.62 94 1.68
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.655 0.653- 92 1.65 97 1.65 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.220 0.653- 95 1.62 78 1.63 96 1.66 76 1.70
31 0.606 0.497 0.720- 95 1.63 100 1.65 92 1.65 101 1.68
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.443 0.596- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.68
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.562- 14 1.61 10 1.62
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.930 0.543 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.097 0.652- 17 1.65 30 1.70
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.63 3 1.65
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.827 0.718 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.593- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.665 0.576 0.662- 24 1.65 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.619 0.677- 117 0.96 10 1.68
95 0.559 0.344 0.699- 30 1.62 31 1.63
96 0.543 0.274 0.586- 110 0.99 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.65
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.161 0.649 0.623- 114 0.97 10 1.62
100 0.732 0.452 0.762- 115 0.96 31 1.65
101 0.508 0.583 0.767- 116 0.95 31 1.68
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.99
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.111 0.616 0.656- 99 0.97
115 0.809 0.512 0.768- 100 0.96
116 0.534 0.574 0.806- 101 0.95
117 0.369 0.676 0.708- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303826280 0.089048080 0.609144810
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342006720 0.351634060 0.538140540
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318227720 0.598188100 0.614963880
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340845290 0.839791190 0.538973110
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812833520 0.122077170 0.616729650
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832757690 0.353611240 0.536162700
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812388380 0.655428840 0.652705220
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835921420 0.856342200 0.545128200
0.964416960 0.388336380 0.650656320
0.543955020 0.220228990 0.653133570
0.605569080 0.497152080 0.719749290
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305546410 0.188637600 0.552700590
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355465080 0.442883080 0.596367150
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193283430 0.406429150 0.514286230
0.261885800 0.073200270 0.356510000
0.150949530 0.073999780 0.637098020
0.008559350 0.147641230 0.336342060
0.896136120 0.231364110 0.657904280
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375686970 0.688455630 0.561832370
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372961830 0.943405240 0.591895720
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.182149710 0.866750270 0.519690030
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.930395130 0.543356280 0.677887770
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782248150 0.200088500 0.555867390
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916649920 0.429717540 0.586169310
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701052150 0.436890240 0.514503770
0.753356380 0.100451130 0.360046030
0.667314870 0.097392060 0.651502250
0.502812360 0.188906410 0.338139770
0.394682990 0.147877210 0.663049520
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.827411840 0.718316420 0.586512340
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885641050 0.978774590 0.593492320
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688511960 0.908230380 0.519259610
0.770772090 0.624976230 0.359995680
0.665072660 0.575638050 0.662356000
0.514737690 0.684396840 0.334435130
0.400591030 0.619051260 0.677192020
0.558814580 0.344326740 0.698759160
0.543363970 0.274357950 0.586039810
0.831150290 0.781391800 0.699246030
0.121008710 0.365285450 0.672362230
0.161075430 0.648907630 0.623324920
0.732421870 0.451845850 0.762408270
0.507830300 0.582661420 0.767089920
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
0.614204010 0.230984370 0.562042010
0.081356660 0.016945710 0.618617600
0.769329930 0.859315870 0.695221790
0.146878210 0.268050360 0.673390380
0.110552520 0.616219630 0.656472260
0.809331620 0.511781450 0.767605380
0.533898050 0.573728620 0.806083340
0.369461730 0.676343280 0.708146670
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
0.30382628 0.08904808 0.60914481
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34200672 0.35163406 0.53814054
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31822772 0.59818810 0.61496388
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34084529 0.83979119 0.53897311
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81283352 0.12207717 0.61672965
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83275769 0.35361124 0.53616270
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81238838 0.65542884 0.65270522
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83592142 0.85634220 0.54512820
0.96441696 0.38833638 0.65065632
0.54395502 0.22022899 0.65313357
0.60556908 0.49715208 0.71974929
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30554641 0.18863760 0.55270059
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35546508 0.44288308 0.59636715
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19328343 0.40642915 0.51428623
0.26188580 0.07320027 0.35651000
0.15094953 0.07399978 0.63709802
0.00855935 0.14764123 0.33634206
0.89613612 0.23136411 0.65790428
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37568697 0.68845563 0.56183237
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37296183 0.94340524 0.59189572
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18214971 0.86675027 0.51969003
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93039513 0.54335628 0.67788777
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78224815 0.20008850 0.55586739
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91664992 0.42971754 0.58616931
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70105215 0.43689024 0.51450377
0.75335638 0.10045113 0.36004603
0.66731487 0.09739206 0.65150225
0.50281236 0.18890641 0.33813977
0.39468299 0.14787721 0.66304952
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82741184 0.71831642 0.58651234
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88564105 0.97877459 0.59349232
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68851196 0.90823038 0.51925961
0.77077209 0.62497623 0.35999568
0.66507266 0.57563805 0.66235600
0.51473769 0.68439684 0.33443513
0.40059103 0.61905126 0.67719202
0.55881458 0.34432674 0.69875916
0.54336397 0.27435795 0.58603981
0.83115029 0.78139180 0.69924603
0.12100871 0.36528545 0.67236223
0.16107543 0.64890763 0.62332492
0.73242187 0.45184585 0.76240827
0.50783030 0.58266142 0.76708992
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
0.61420401 0.23098437 0.56204201
0.08135666 0.01694571 0.61861760
0.76932993 0.85931587 0.69522179
0.14687821 0.26805036 0.67339038
0.11055252 0.61621963 0.65647226
0.80933162 0.51178145 0.76760538
0.53389805 0.57372862 0.80608334
0.36946173 0.67634328 0.70814667
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96058050 0.86771299 14.27084968
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33262292 3.42643480 12.60738437
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10091274 5.82893627 14.40717699
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.32130558 8.18319409 12.62688955
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92050993 1.18955901 14.44854489
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11465741 3.44570108 12.56104816
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91617234 6.38670835 15.29136903
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14548581 8.34447243 12.77108903
9.39758747 3.78407395 15.24336805
5.30047178 2.14598175 15.30140428
5.90085890 4.84440896 16.86205605
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97734199 1.83814514 12.94849256
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46376549 4.31559445 13.97149875
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88341559 3.96037569 12.04853322
2.55189904 0.71328685 8.35220220
1.47090052 0.72107754 14.92572854
0.08340505 1.43866339 7.87971415
8.73223712 2.25448592 15.41317094
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66081406 6.70853196 13.16242898
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63425942 9.19284255 13.86674352
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77492506 8.44589199 12.17513172
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.06606787 5.29463747 15.88133775
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62247629 1.94972637 13.02268334
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93213015 4.18730522 13.73258702
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83127649 4.25719830 12.05362968
7.34094564 0.97882796 8.43504318
6.50252963 0.94901940 15.26318623
4.89956454 1.84076451 7.92183033
3.84591735 1.44096285 15.53371198
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.06256574 6.99950506 13.74062342
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62996980 9.53749281 13.90414816
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70908086 8.85008746 12.16504798
7.51064989 6.08996838 8.43386359
6.48068082 5.60920136 15.51746441
5.01576877 6.66898182 7.83503921
3.90348719 6.03223357 15.86503794
5.44526809 3.35522994 16.37030600
5.29471240 2.67343166 13.72955314
8.09899439 7.61413174 16.38171223
1.17914759 3.55945832 15.75188717
1.56957053 6.32316360 14.60305676
7.13695308 4.40293055 17.86145698
4.94846095 5.67763933 17.97113718
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
5.98500042 2.25078562 13.16734036
0.79276533 0.16512442 14.49277518
7.49659702 8.37344882 16.28743363
1.43122828 2.61196848 15.77597434
1.07725913 6.00464127 15.37962204
7.88638629 4.98696222 17.98321321
5.20247345 5.59059527 18.88466254
3.60015332 6.59050535 16.59023358
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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) : 0.4234971E+04 (-0.2386062E+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 = 46065.05296650
-Hartree energ DENC = -76174.75759693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79278197
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01700631
eigenvalues EBANDS = -1928.19454416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.97053010 eV
energy without entropy = 4234.95352378 energy(sigma->0) = 4234.96486132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4661354E+04 (-0.4562138E+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 = 46065.05296650
-Hartree energ DENC = -76174.75759693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79278197
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01191860
eigenvalues EBANDS = -6589.54309657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.38311003 eV
energy without entropy = -426.39502863 energy(sigma->0) = -426.38708290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5162254E+03 (-0.5140068E+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 = 46065.05296650
-Hartree energ DENC = -76174.75759693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79278197
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13701186
eigenvalues EBANDS = -7105.89363604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.60855624 eV
energy without entropy = -942.74556810 energy(sigma->0) = -942.65422686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1234614E+02 (-0.1230034E+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 = 46065.05296650
-Hartree energ DENC = -76174.75759693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79278197
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14395497
eigenvalues EBANDS = -7118.24671515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.95469224 eV
energy without entropy = -955.09864721 energy(sigma->0) = -955.00267723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4019661E+00 (-0.4014299E+00)
number of electron 560.0000497 magnetization
augmentation part 51.8950469 magnetization
Broyden mixing:
rms(total) = 0.81130E+01 rms(broyden)= 0.81074E+01
rms(prec ) = 0.84258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -76174.75759693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79278197
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14292600
eigenvalues EBANDS = -7118.64765232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35665839 eV
energy without entropy = -955.49958438 energy(sigma->0) = -955.40430039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080350E+03 (-0.4712010E+02)
number of electron 560.0000420 magnetization
augmentation part 42.2492946 magnetization
Broyden mixing:
rms(total) = 0.37548E+01 rms(broyden)= 0.37524E+01
rms(prec ) = 0.37886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -77499.42678616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.63934378
PAW double counting = 45823.73888643 -45427.09170689
entropy T*S EENTRO = 0.09248360
eigenvalues EBANDS = -5746.04396727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.32160902 eV
energy without entropy = -847.41409262 energy(sigma->0) = -847.35243689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5638510E+00 (-0.1471366E+01)
number of electron 560.0000417 magnetization
augmentation part 41.5673673 magnetization
Broyden mixing:
rms(total) = 0.14752E+01 rms(broyden)= 0.14749E+01
rms(prec ) = 0.15045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
1.2465 1.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -77717.19180659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.72944537
PAW double counting = 65300.24931540 -64903.27412339
entropy T*S EENTRO = 0.07028449
eigenvalues EBANDS = -5539.11101082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75775805 eV
energy without entropy = -846.82804254 energy(sigma->0) = -846.78118622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.3356455E+00 (-0.9727708E-01)
number of electron 560.0000418 magnetization
augmentation part 41.7522458 magnetization
Broyden mixing:
rms(total) = 0.59866E+00 rms(broyden)= 0.59851E+00
rms(prec ) = 0.61813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
1.0740 1.0740 2.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -77831.18615751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.80310659
PAW double counting = 75644.96933978 -75248.00428879
entropy T*S EENTRO = 0.08116090
eigenvalues EBANDS = -5428.85541105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42211259 eV
energy without entropy = -846.50327349 energy(sigma->0) = -846.44916623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.8597195E-01 (-0.6526594E-01)
number of electron 560.0000419 magnetization
augmentation part 41.7266925 magnetization
Broyden mixing:
rms(total) = 0.15897E+00 rms(broyden)= 0.15865E+00
rms(prec ) = 0.17774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
2.4529 1.1107 1.1107 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -77938.83572807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.77332649
PAW double counting = 82348.29426526 -81951.78022373
entropy T*S EENTRO = 0.07695327
eigenvalues EBANDS = -5325.63487136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33614064 eV
energy without entropy = -846.41309391 energy(sigma->0) = -846.36179173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.1149085E-01 (-0.2518483E-01)
number of electron 560.0000418 magnetization
augmentation part 41.6951063 magnetization
Broyden mixing:
rms(total) = 0.13983E+00 rms(broyden)= 0.13949E+00
rms(prec ) = 0.15387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
2.5459 1.1420 1.1420 0.6882 0.6882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -77969.28157446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75683492
PAW double counting = 82830.23154046 -82433.78518723
entropy T*S EENTRO = 0.04426961
eigenvalues EBANDS = -5296.08365229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34763149 eV
energy without entropy = -846.39190110 energy(sigma->0) = -846.36238803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) : 0.3932438E-01 (-0.8007837E-02)
number of electron 560.0000417 magnetization
augmentation part 41.6815238 magnetization
Broyden mixing:
rms(total) = 0.11898E+00 rms(broyden)= 0.11843E+00
rms(prec ) = 0.13959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
2.5434 1.1592 1.1592 0.6844 0.6844 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -77984.76465292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13180174
PAW double counting = 82956.73615544 -82560.28826658
entropy T*S EENTRO = 0.09967108
eigenvalues EBANDS = -5280.99315336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30830711 eV
energy without entropy = -846.40797819 energy(sigma->0) = -846.34153080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1452343E-01 (-0.4413613E-02)
number of electron 560.0000418 magnetization
augmentation part 41.6788650 magnetization
Broyden mixing:
rms(total) = 0.79740E-01 rms(broyden)= 0.79435E-01
rms(prec ) = 0.91923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.5620 1.3656 0.8768 0.8768 1.0752 0.7561 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -77989.25575352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17078046
PAW double counting = 82856.07891126 -82459.61924576
entropy T*S EENTRO = 0.10092015
eigenvalues EBANDS = -5276.53953375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29378367 eV
energy without entropy = -846.39470382 energy(sigma->0) = -846.32742372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.1942322E-02 (-0.1231517E-01)
number of electron 560.0000418 magnetization
augmentation part 41.6782375 magnetization
Broyden mixing:
rms(total) = 0.96598E-01 rms(broyden)= 0.96054E-01
rms(prec ) = 0.11076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
2.5685 1.6537 1.0130 0.8586 0.6824 0.6824 0.5553 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78005.91892776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28612183
PAW double counting = 82610.20954480 -82213.70929431
entropy T*S EENTRO = 0.12035902
eigenvalues EBANDS = -5260.05366707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29572600 eV
energy without entropy = -846.41608502 energy(sigma->0) = -846.33584567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.1477023E-01 (-0.5132339E-02)
number of electron 560.0000418 magnetization
augmentation part 41.6723034 magnetization
Broyden mixing:
rms(total) = 0.39986E-01 rms(broyden)= 0.39530E-01
rms(prec ) = 0.50430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0644
2.5628 1.9080 1.0069 1.0069 0.8514 0.8514 0.5847 0.5847 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78014.34610476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39652383
PAW double counting = 82414.44802548 -82017.92432223
entropy T*S EENTRO = 0.12133266
eigenvalues EBANDS = -5251.74654823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28095576 eV
energy without entropy = -846.40228842 energy(sigma->0) = -846.32139998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) :-0.7456701E-03 (-0.2957892E-02)
number of electron 560.0000419 magnetization
augmentation part 41.6730555 magnetization
Broyden mixing:
rms(total) = 0.78502E-01 rms(broyden)= 0.78118E-01
rms(prec ) = 0.92303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0739
2.5629 2.3927 1.0877 1.0877 0.9441 0.7215 0.7215 0.4978 0.4978 0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78024.57086258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44991659
PAW double counting = 82274.83407525 -81878.27701441
entropy T*S EENTRO = 0.12737139
eigenvalues EBANDS = -5241.61532516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28170143 eV
energy without entropy = -846.40907283 energy(sigma->0) = -846.32415857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) : 0.6223004E-02 (-0.4476704E-02)
number of electron 560.0000417 magnetization
augmentation part 41.6749267 magnetization
Broyden mixing:
rms(total) = 0.45944E-01 rms(broyden)= 0.45056E-01
rms(prec ) = 0.53776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
2.5623 2.5623 1.0851 1.0851 0.7828 0.7828 0.8340 0.4911 0.4911 0.4233
0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78038.95541028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49210696
PAW double counting = 82137.23460249 -81740.64255465
entropy T*S EENTRO = 0.14118698
eigenvalues EBANDS = -5227.31554742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27547843 eV
energy without entropy = -846.41666541 energy(sigma->0) = -846.32254076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.8890396E-03 (-0.1064529E-02)
number of electron 560.0000418 magnetization
augmentation part 41.6746410 magnetization
Broyden mixing:
rms(total) = 0.20250E-01 rms(broyden)= 0.20142E-01
rms(prec ) = 0.26965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
2.6130 2.4961 1.1023 1.1023 0.8307 0.8307 0.8812 0.6115 0.6115 0.4113
0.4113 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78044.09935476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52238490
PAW double counting = 82103.05533407 -81706.45377615
entropy T*S EENTRO = 0.13944516
eigenvalues EBANDS = -5222.20876009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27458939 eV
energy without entropy = -846.41403455 energy(sigma->0) = -846.32107111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5580040E-03 (-0.2273545E-03)
number of electron 560.0000418 magnetization
augmentation part 41.6751349 magnetization
Broyden mixing:
rms(total) = 0.18885E-01 rms(broyden)= 0.18851E-01
rms(prec ) = 0.24671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.8341 2.5650 1.1226 1.1226 1.1519 1.1519 0.8244 0.7058 0.7058 0.4494
0.4494 0.4760 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78048.74345634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53674020
PAW double counting = 82115.79109061 -81719.18602317
entropy T*S EENTRO = 0.14038134
eigenvalues EBANDS = -5217.58401752
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27514740 eV
energy without entropy = -846.41552873 energy(sigma->0) = -846.32194117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1989993E-02 (-0.3452776E-03)
number of electron 560.0000418 magnetization
augmentation part 41.6745969 magnetization
Broyden mixing:
rms(total) = 0.11410E-01 rms(broyden)= 0.11288E-01
rms(prec ) = 0.16260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
2.9117 2.5987 1.7702 1.0918 1.0425 1.0425 0.8879 0.8879 0.6676 0.6676
0.4445 0.4445 0.4509 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78059.68242018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57818020
PAW double counting = 82113.39647860 -81716.78285329
entropy T*S EENTRO = 0.14117970
eigenvalues EBANDS = -5206.69783990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27713739 eV
energy without entropy = -846.41831709 energy(sigma->0) = -846.32419729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2099723E-02 (-0.1307070E-03)
number of electron 560.0000418 magnetization
augmentation part 41.6747247 magnetization
Broyden mixing:
rms(total) = 0.85755E-02 rms(broyden)= 0.85106E-02
rms(prec ) = 0.11547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
3.3271 2.5868 1.4541 1.4541 1.4218 1.2456 0.9502 0.7768 0.7768 0.6544
0.6544 0.4488 0.4488 0.4499 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78065.05025728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59313909
PAW double counting = 82129.57852946 -81732.96433026
entropy T*S EENTRO = 0.14246891
eigenvalues EBANDS = -5201.34892452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27923711 eV
energy without entropy = -846.42170602 energy(sigma->0) = -846.32672675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3204517E-02 (-0.1023922E-03)
number of electron 560.0000417 magnetization
augmentation part 41.6742456 magnetization
Broyden mixing:
rms(total) = 0.89631E-02 rms(broyden)= 0.88718E-02
rms(prec ) = 0.11024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
4.3684 2.5950 2.3324 1.7983 1.0612 1.0612 0.9804 0.9804 0.7876 0.7876
0.6347 0.6347 0.4508 0.4508 0.4539 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78071.62210790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60855099
PAW double counting = 82136.17096596 -81739.55679851
entropy T*S EENTRO = 0.14394495
eigenvalues EBANDS = -5194.79713461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28244163 eV
energy without entropy = -846.42638658 energy(sigma->0) = -846.33042328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2766570E-02 (-0.6659014E-04)
number of electron 560.0000418 magnetization
augmentation part 41.6739511 magnetization
Broyden mixing:
rms(total) = 0.86294E-02 rms(broyden)= 0.86150E-02
rms(prec ) = 0.10109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
4.8267 2.5820 2.3078 1.5342 1.0642 1.0642 1.1025 1.1025 0.7954 0.7954
0.6939 0.6939 0.4503 0.4503 0.2258 0.5808 0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78076.46708451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62097166
PAW double counting = 82152.64146326 -81756.02965416
entropy T*S EENTRO = 0.14392422
eigenvalues EBANDS = -5189.96496617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28520820 eV
energy without entropy = -846.42913242 energy(sigma->0) = -846.33318294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.5321271E-03 (-0.4377583E-04)
number of electron 560.0000418 magnetization
augmentation part 41.6737813 magnetization
Broyden mixing:
rms(total) = 0.32115E-02 rms(broyden)= 0.31118E-02
rms(prec ) = 0.37063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
5.1164 2.6003 2.3586 1.5073 1.5073 1.0135 0.9516 0.9516 0.8307 0.8307
0.7283 0.7283 0.2258 0.4508 0.4508 0.5542 0.5542 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78077.50743509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62457318
PAW double counting = 82155.10435910 -81758.49221571
entropy T*S EENTRO = 0.14336746
eigenvalues EBANDS = -5188.92852675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28574033 eV
energy without entropy = -846.42910778 energy(sigma->0) = -846.33352948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.5030520E-03 (-0.9879083E-05)
number of electron 560.0000418 magnetization
augmentation part 41.6739626 magnetization
Broyden mixing:
rms(total) = 0.27764E-02 rms(broyden)= 0.27685E-02
rms(prec ) = 0.32440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
5.6823 2.8082 2.4311 1.5720 1.5720 1.1832 1.1832 1.0191 0.8613 0.8613
0.7346 0.7346 0.6468 0.6468 0.2258 0.4502 0.4502 0.5870 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78078.23418811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62406590
PAW double counting = 82157.96520084 -81761.35281213
entropy T*S EENTRO = 0.14346042
eigenvalues EBANDS = -5188.20210779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28624338 eV
energy without entropy = -846.42970380 energy(sigma->0) = -846.33406352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.5406033E-03 (-0.5431643E-05)
number of electron 560.0000418 magnetization
augmentation part 41.6737565 magnetization
Broyden mixing:
rms(total) = 0.52018E-02 rms(broyden)= 0.51921E-02
rms(prec ) = 0.59458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
6.4743 2.8540 2.5242 2.0051 2.0051 1.0240 1.0240 1.0734 1.0734 0.7705
0.7705 0.8584 0.6841 0.6841 0.2258 0.6226 0.6226 0.4504 0.4504 0.4532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78078.80107678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62454402
PAW double counting = 82162.02953717 -81765.41856395
entropy T*S EENTRO = 0.14314052
eigenvalues EBANDS = -5187.63450245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28678398 eV
energy without entropy = -846.42992450 energy(sigma->0) = -846.33449749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2488797E-03 (-0.8510897E-05)
number of electron 560.0000418 magnetization
augmentation part 41.6737413 magnetization
Broyden mixing:
rms(total) = 0.13894E-02 rms(broyden)= 0.13035E-02
rms(prec ) = 0.15743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
7.1945 3.1544 2.5702 2.0021 2.0021 1.0905 1.0905 1.0937 1.0937 0.8542
0.8542 0.7364 0.7364 0.2258 0.6620 0.6620 0.4504 0.4504 0.6179 0.6179
0.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78079.37347554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62441902
PAW double counting = 82162.24582097 -81765.63444458
entropy T*S EENTRO = 0.14353630
eigenvalues EBANDS = -5187.06302651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28703286 eV
energy without entropy = -846.43056916 energy(sigma->0) = -846.33487829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1255975E-03 (-0.2095658E-05)
number of electron 560.0000418 magnetization
augmentation part 41.6737903 magnetization
Broyden mixing:
rms(total) = 0.16272E-02 rms(broyden)= 0.16200E-02
rms(prec ) = 0.18626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
7.3505 3.2242 2.5664 2.0109 2.0109 1.1531 1.1531 0.9930 0.9930 1.0979
1.0979 0.7636 0.7636 0.2258 0.4504 0.4504 0.6815 0.6815 0.7024 0.6257
0.6257 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78079.45668854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62370007
PAW double counting = 82161.90498488 -81765.29353972
entropy T*S EENTRO = 0.14342963
eigenvalues EBANDS = -5186.97918228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28715846 eV
energy without entropy = -846.43058809 energy(sigma->0) = -846.33496833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4627874E-04 (-0.1063957E-05)
number of electron 560.0000418 magnetization
augmentation part 41.6737723 magnetization
Broyden mixing:
rms(total) = 0.53397E-03 rms(broyden)= 0.52683E-03
rms(prec ) = 0.60138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
7.6643 3.2747 2.6069 2.3941 1.7037 1.7037 0.9893 0.9893 1.0626 1.0626
0.9726 0.9726 0.7501 0.7501 0.2258 0.8182 0.4504 0.4504 0.6627 0.6627
0.6311 0.6311 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78079.41707977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62386766
PAW double counting = 82161.57959407 -81764.96805898
entropy T*S EENTRO = 0.14326974
eigenvalues EBANDS = -5187.01893494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28720474 eV
energy without entropy = -846.43047448 energy(sigma->0) = -846.33496132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2967809E-04 (-0.3888843E-06)
number of electron 560.0000418 magnetization
augmentation part 41.6737660 magnetization
Broyden mixing:
rms(total) = 0.53637E-03 rms(broyden)= 0.53103E-03
rms(prec ) = 0.61228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
7.6498 3.5216 2.5221 2.5221 1.8641 1.8641 1.1086 1.1086 0.9681 0.9681
1.0538 1.0538 0.7642 0.7642 0.2258 0.4504 0.4504 0.6884 0.6884 0.7343
0.7343 0.6643 0.6643 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78079.43361013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62408428
PAW double counting = 82161.05246021 -81764.44086146
entropy T*S EENTRO = 0.14321741
eigenvalues EBANDS = -5187.00266222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28723441 eV
energy without entropy = -846.43045182 energy(sigma->0) = -846.33497355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1372631E-04 (-0.1676920E-06)
number of electron 560.0000418 magnetization
augmentation part 41.6737537 magnetization
Broyden mixing:
rms(total) = 0.87851E-03 rms(broyden)= 0.87662E-03
rms(prec ) = 0.10110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
7.8922 3.9285 2.6601 2.6601 2.2494 1.6823 1.2526 1.2526 1.1120 1.1120
1.0509 1.0509 0.9623 0.9623 0.7580 0.7580 0.2258 0.4504 0.4504 0.6746
0.6746 0.7087 0.6413 0.6413 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78079.41658435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62415647
PAW double counting = 82160.72647286 -81764.11493246
entropy T*S EENTRO = 0.14317912
eigenvalues EBANDS = -5187.01967726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28724814 eV
energy without entropy = -846.43042726 energy(sigma->0) = -846.33497451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.9288764E-05 (-0.2641037E-06)
number of electron 560.0000418 magnetization
augmentation part 41.6737537 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.05296650
-Hartree energ DENC = -78079.45300480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62422587
PAW double counting = 82160.35752502 -81763.74594440
entropy T*S EENTRO = 0.14323441
eigenvalues EBANDS = -5186.98343102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28725743 eV
energy without entropy = -846.43049184 energy(sigma->0) = -846.33500223
--------------------------------------------------------------------------------------------------------
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 -90.0696 2 -90.0873 3 -90.1229 4 -89.8996 5 -89.9594
6 -90.0835 7 -90.3408 8 -90.0231 9 -90.0445 10 -89.7678
11 -89.8994 12 -90.2204 13 -90.0819 14 -90.0766 15 -90.1990
16 -90.0476 17 -90.9714 18 -89.9033 19 -90.1603 20 -90.0520
21 -90.2659 22 -89.9970 23 -89.9768 24 -90.6111 25 -89.9045
26 -90.3275 27 -90.0632 28 -91.0503 29 -90.6564 30 -90.5394
31 -90.3182 32 -75.4534 33 -76.0783 34 -75.9622 35 -76.0017
36 -76.4499 37 -75.9048 38 -75.9585 39 -75.7762 40 -75.9646
41 -76.0590 42 -75.9862 43 -75.7184 44 -75.9448 45 -76.2371
46 -75.9174 47 -76.5365 48 -75.4360 49 -75.9161 50 -75.9191
51 -76.0140 52 -76.4374 53 -76.0330 54 -75.9753 55 -76.0824
56 -75.9726 57 -76.0933 58 -75.9828 59 -76.1451 60 -75.9173
61 -75.8876 62 -76.3715 63 -75.4425 64 -76.2457 65 -75.9244
66 -76.7250 67 -76.4825 68 -76.1794 69 -75.9262 70 -76.4174
71 -75.9842 72 -76.1866 73 -75.9783 74 -76.3509 75 -75.9920
76 -76.4976 77 -76.0401 78 -76.1424 79 -75.4407 80 -75.8683
81 -75.9071 82 -76.3564 83 -76.4879 84 -75.9731 85 -75.9537
86 -76.7460 87 -75.9946 88 -76.3271 89 -75.9909 90 -76.2371
91 -75.9305 92 -76.0736 93 -75.9439 94 -75.8432 95 -76.2962
96 -76.2244 97 -76.1070 98 -76.1738 99 -75.6671 100 -75.8221
101 -76.0258 102 -38.9342 103 -40.6822 104 -38.9478 105 -40.6620
106 -38.9165 107 -40.7084 108 -38.9350 109 -40.7153 110 -40.1855
111 -40.2134 112 -40.3516 113 -40.0277 114 -39.8303 115 -40.2908
116 -40.5188 117 -40.1106
E-fermi : -2.2832 XC(G=0): -6.1324 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2018 2.00000
2 -21.6671 2.00000
3 -21.6025 2.00000
4 -21.5046 2.00000
5 -21.4871 2.00000
6 -21.3870 2.00000
7 -21.3558 2.00000
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103 -8.4294 2.00000
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160 -5.2079 2.00000
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171 -4.9062 2.00000
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194 -4.3964 2.00000
195 -4.3861 2.00000
196 -4.3698 2.00000
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198 -4.3325 2.00000
199 -4.3065 2.00000
200 -4.2618 2.00000
201 -4.2373 2.00000
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203 -4.1729 2.00000
204 -4.1438 2.00000
205 -4.1265 2.00000
206 -4.1096 2.00000
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208 -4.0750 2.00000
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210 -4.0381 2.00000
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212 -4.0090 2.00000
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215 -3.8838 2.00000
216 -3.8491 2.00000
217 -3.8417 2.00000
218 -3.7886 2.00000
219 -3.7741 2.00000
220 -3.7509 2.00000
221 -3.7408 2.00000
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224 -3.6783 2.00000
225 -3.6419 2.00000
226 -3.6126 2.00000
227 -3.5967 2.00000
228 -3.5860 2.00000
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230 -3.5548 2.00000
231 -3.5381 2.00000
232 -3.5365 2.00000
233 -3.5211 2.00000
234 -3.5070 2.00000
235 -3.4677 2.00000
236 -3.4223 2.00000
237 -3.4000 2.00000
238 -3.3832 2.00000
239 -3.3701 2.00000
240 -3.3477 2.00000
241 -3.3409 2.00000
242 -3.3123 2.00000
243 -3.2777 2.00000
244 -3.2616 2.00000
245 -3.2303 2.00000
246 -3.2158 2.00000
247 -3.1828 2.00000
248 -3.1562 2.00000
249 -3.1412 2.00000
250 -3.1319 2.00000
251 -3.1167 2.00000
252 -3.1004 2.00000
253 -3.0609 2.00000
254 -3.0539 2.00000
255 -3.0294 2.00000
256 -2.9893 2.00001
257 -2.9772 2.00001
258 -2.9443 2.00003
259 -2.9371 2.00004
260 -2.9297 2.00005
261 -2.9232 2.00006
262 -2.8958 2.00013
263 -2.8628 2.00033
264 -2.8535 2.00042
265 -2.8311 2.00074
266 -2.8298 2.00077
267 -2.7474 2.00496
268 -2.7264 2.00748
269 -2.6861 2.01525
270 -2.6581 2.02344
271 -2.6381 2.03084
272 -2.5891 2.05264
273 -2.5291 2.07091
274 -2.5206 2.07046
275 -2.4781 2.04464
276 -2.4722 2.03689
277 -2.4356 1.95959
278 -2.4186 1.90352
279 -2.3888 1.77020
280 -2.3739 1.68735
281 2.6633 -0.00000
282 3.1239 0.00000
283 3.6619 0.00000
284 4.0338 0.00000
285 4.3801 0.00000
286 4.4001 0.00000
287 4.4775 0.00000
288 4.5933 0.00000
289 4.6319 0.00000
290 4.8218 0.00000
291 4.9268 0.00000
292 5.0117 0.00000
293 5.1108 0.00000
294 5.2607 0.00000
295 5.3036 0.00000
296 5.3598 0.00000
297 5.4058 0.00000
298 5.4502 0.00000
299 5.4980 0.00000
300 5.5508 0.00000
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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 57489.71731 57578.60570-69003.45875 -4.94061 308.96095 -184.14566
Hartree 67621.37540 67326.49835-56868.42777 20.70961 300.98511 -72.52666
E(xc) -2610.83661 -2608.94056 -2610.49740 0.83956 -0.07041 -0.37892
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -17.2191706 -26.4813387 -43.9273361 7.4887005 -1.1976359 1.1181664
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.891E+02 -.858E+02 0.371E+02 -.270E-12 0.270E-12 -.995E-12 0.891E+02 0.858E+02 -.371E+02 0.231E-02 -.275E-02 0.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.028930 0.059846 0.022887
3.58959 1.21708 7.20073 -0.066790 -0.048823 0.036531
2.96058 0.86771 14.27085 0.119239 0.025114 0.150384
0.92656 3.88259 3.51145 -0.026655 -0.000533 0.093322
0.85831 3.73111 10.84176 -0.061237 0.290572 -0.573561
3.37277 3.62283 5.36114 0.018187 0.005489 0.080305
3.33262 3.42643 12.60738 0.079675 -0.266756 -0.403497
1.20356 6.15965 8.95365 -0.040503 -0.131791 0.100794
3.64701 6.09212 7.18926 0.029207 0.014610 0.111135
3.10091 5.82894 14.40718 0.405910 0.097123 1.276573
1.05408 8.74028 3.43899 0.013671 0.004594 0.101761
0.80825 8.54511 10.86511 0.314760 -0.089118 -0.049156
3.45220 8.50379 5.35799 -0.000745 -0.041688 0.100080
3.32131 8.18319 12.62689 -0.062534 0.458537 -0.200892
6.03615 1.69686 9.06506 0.060694 -0.084148 -0.224041
8.42030 0.97298 7.22532 0.081585 0.004960 0.006804
7.92051 1.18956 14.44854 -0.160021 0.001277 0.097876
5.76205 3.60490 3.48479 0.009445 0.022524 0.090649
5.79472 4.14746 10.80471 -0.246062 0.844126 -0.331575
8.20043 3.39586 5.38124 0.033745 -0.006627 0.102686
8.11466 3.44570 12.56105 0.054561 0.008611 -0.005752
6.10805 6.62384 9.02796 -0.050420 -0.063055 0.104960
8.48264 5.90085 7.15209 -0.007018 0.031886 0.088029
7.91617 6.38671 15.29137 0.096939 0.295360 0.098028
5.83325 8.48218 3.46283 -0.001987 0.017385 0.096245
5.69748 9.02149 10.85720 0.393203 -0.650991 0.518821
8.29882 8.29484 5.30974 0.011848 -0.013157 0.134400
8.14549 8.34447 12.77109 -0.030847 -0.077459 0.040708
9.39759 3.78407 15.24337 0.066406 0.013360 -0.013619
5.30047 2.14598 15.30140 -0.096626 -0.144792 -0.154472
5.90086 4.84441 16.86206 -0.224783 0.239029 0.443446
0.64439 0.17696 2.42622 -0.010105 -0.008734 -0.036257
0.74100 0.30869 10.27768 -0.123254 -0.011015 -0.055161
2.88448 2.37469 6.29324 -0.004598 0.043962 -0.025490
2.97734 1.83815 12.94849 0.002704 0.207381 0.052321
1.45151 2.64674 2.52576 0.006916 0.005519 -0.046064
1.46876 2.72366 9.72716 -0.042001 -0.083700 -0.026795
4.02164 4.79926 6.28100 0.009560 -0.109605 -0.061142
3.46377 4.31559 13.97150 0.020290 -0.131027 -0.021971
4.47974 3.03892 4.31776 0.058762 -0.021680 -0.054969
4.31661 3.68215 11.26569 -0.586389 -0.632123 1.577836
2.11706 4.27240 4.55941 -0.073878 0.019131 -0.058567
1.88342 3.96038 12.04853 0.029473 0.035090 0.137324
2.55190 0.71329 8.35220 0.040746 -0.002281 -0.030083
1.47090 0.72108 14.92573 0.031089 0.014625 -0.030776
0.08341 1.43866 7.87971 -0.027522 0.021066 -0.039726
8.73224 2.25449 15.41317 -0.043251 0.012778 0.030435
0.44175 5.09899 2.57529 0.005460 -0.001375 -0.022910
0.63773 5.16482 10.10864 -0.228956 0.104856 -0.311306
2.95125 7.26048 6.28911 -0.023679 0.083763 -0.070050
3.66081 6.70853 13.16243 0.127295 -0.011009 -0.259515
1.56248 7.45987 2.50371 0.003024 -0.015294 -0.038121
1.35048 7.61258 9.66019 -0.038379 0.078656 0.041820
4.05657 9.69745 6.29069 0.017669 -0.066136 -0.047344
3.63426 9.19284 13.86674 -0.031699 -0.011985 -0.053204
4.59099 7.91576 4.35308 0.064073 0.007167 -0.047336
4.23281 8.50859 11.33557 0.337707 0.133081 -0.322522
2.22236 9.13945 4.50719 -0.071071 0.020222 -0.060602
1.77493 8.44589 12.17513 0.006694 -0.052042 0.035200
2.64685 5.65476 8.40204 0.023018 0.022234 -0.052992
0.22681 6.28753 7.66557 0.004534 0.041960 -0.052959
9.06607 5.29464 15.88134 -0.383531 -0.036104 -0.015121
5.38392 9.65427 2.45359 0.029207 -0.018465 -0.032424
5.55520 0.81078 10.34841 0.080188 -0.058917 0.253717
7.91224 1.92803 6.01403 -0.025230 0.066588 -0.032344
7.62248 1.94973 13.02268 -0.027356 0.066449 -0.003528
6.28554 2.33641 2.54176 -0.005872 -0.007800 -0.037874
6.36658 3.19261 9.61539 0.062440 -0.049791 0.189330
8.51294 4.36385 6.64820 -0.007008 -0.107276 -0.089341
8.93213 4.18731 13.73259 -0.073968 -0.001840 -0.014988
9.44878 3.23774 4.36018 0.095825 -0.016361 -0.080711
9.16950 3.21020 11.41731 1.211576 -0.285648 -1.798858
6.92645 3.97821 4.56292 -0.073183 0.022076 -0.055563
6.83128 4.25720 12.05363 -0.004038 0.027545 0.078436
7.34095 0.97883 8.43504 -0.102888 0.030887 0.068370
6.50253 0.94902 15.26319 -0.125414 0.467038 0.127894
4.89956 1.84076 7.92183 0.040448 0.014637 0.051988
3.84592 1.44096 15.53371 0.118444 0.152759 -0.004862
5.34721 4.79373 2.48188 0.014510 0.010024 -0.051889
5.67529 5.67096 10.26805 -0.179907 0.036119 -0.305593
7.99725 6.80777 5.89551 -0.019462 0.073886 -0.069397
8.06257 6.99951 13.74062 -0.181240 -0.078032 0.170901
6.32564 7.19929 2.52386 0.010049 -0.000745 -0.034844
6.26555 8.12359 9.63228 -0.017628 0.110154 -0.063445
8.61515 9.23336 6.60173 0.003747 -0.079441 -0.067482
8.62997 9.53749 13.90415 -0.032993 -0.036174 0.014486
9.54610 8.16156 4.28925 0.096707 -0.006110 -0.076796
9.07397 8.10290 11.39116 -0.769721 0.236974 1.802177
7.02883 8.89158 4.49465 -0.087901 0.051964 -0.081051
6.70908 8.85009 12.16505 0.002010 0.005027 0.076604
7.51065 6.08997 8.43386 -0.001980 -0.016199 -0.026354
6.48068 5.60920 15.51746 0.430112 0.420192 -0.075551
5.01577 6.66898 7.83504 -0.031297 0.014085 -0.079075
3.90349 6.03223 15.86504 -0.129106 -0.570686 -1.483249
5.44527 3.35523 16.37031 -0.407898 -0.583493 -0.276605
5.29471 2.67343 13.72955 -0.005786 0.081806 0.142331
8.09899 7.61413 16.38171 -0.084018 -0.125272 -0.117022
1.17915 3.55946 15.75189 -0.005689 0.017369 -0.013982
1.56957 6.32316 14.60306 -0.245936 0.118363 -0.157172
7.13695 4.40293 17.86146 0.248947 -0.510710 0.245402
4.94846 5.67764 17.97114 -0.254956 -0.067223 -1.380484
0.95210 1.12076 2.52247 -0.001210 -0.005881 0.006468
1.89314 2.93082 1.70904 0.006618 -0.012014 0.021363
0.88183 5.99330 2.57623 -0.001120 -0.009665 0.011938
1.99364 7.70856 1.66965 0.000880 -0.009229 0.036512
5.71907 0.84666 2.54068 0.000698 -0.015292 -0.011358
6.66177 2.60193 1.68657 0.001359 -0.006257 0.026216
5.72170 5.71592 2.54705 0.005146 -0.008264 0.009225
6.71525 7.45201 1.67072 0.007545 -0.012161 0.032761
5.98500 2.25079 13.16734 -0.078211 -0.004828 0.108495
0.79277 0.16512 14.49278 -0.015870 -0.008357 -0.004123
7.49660 8.37345 16.28743 0.043481 -0.045073 0.018907
1.43123 2.61197 15.77597 -0.004665 0.013371 -0.006135
1.07726 6.00464 15.37962 -0.122192 0.003601 0.093899
7.88639 4.98696 17.98321 0.508205 0.430467 0.047718
5.20247 5.59060 18.88466 0.517885 -0.286225 0.853795
3.60015 6.59051 16.59023 -0.196904 0.099202 0.069358
-----------------------------------------------------------------------------------
total drift: 0.027901 -0.009419 0.051463
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2872574296 eV
energy without entropy= -846.4304918381 energy(sigma->0) = -846.33500223
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volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.983 0.499 2.112
4 0.627 0.982 0.504 2.113
5 0.622 0.993 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.604 0.918 0.463 1.986
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.983 0.499 2.111
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.526 2.151
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.615 0.919 0.443 1.977
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.599 0.890 0.431 1.919
29 0.623 0.952 0.469 2.044
30 0.619 0.950 0.472 2.042
31 0.612 0.931 0.463 2.006
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.969 0.006 4.212
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.999 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.235 2.971 0.005 4.211
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.998 0.007 4.243
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.945 0.006 4.193
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.237 3.001 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.242 2.940 0.007 4.188
77 1.231 3.006 0.005 4.241
78 1.242 2.969 0.007 4.218
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.961 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.964 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.237 2.971 0.009 4.217
95 1.227 2.999 0.004 4.230
96 1.245 2.976 0.010 4.231
97 1.244 2.948 0.011 4.203
98 1.246 2.955 0.011 4.213
99 1.243 2.972 0.011 4.226
100 1.245 2.965 0.011 4.221
101 1.245 2.952 0.011 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.157 0.006 0.000 0.164
116 0.160 0.006 0.000 0.167
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.12 239.21 16.05 363.38
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1096.983
User time (sec): 874.417
System time (sec): 222.567
Elapsed time (sec): 1097.783
Maximum memory used (kb): 951004.
Average memory used (kb): N/A
Minor page faults: 348777
Major page faults: 0
Voluntary context switches: 26259