iterations/neb0_image08_iter56_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 14:58:16
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 0.303 0.090 0.610- 55 1.63 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 0.341 0.350 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 0.316 0.597 0.614- 39 1.62 94 1.63 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 0.340 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 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 0.810 0.124 0.617- 66 1.64 76 1.65 47 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 0.813 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
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 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.541 0.223 0.653- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.609 0.495 0.721- 95 1.64 92 1.66 100 1.66 101 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 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 0.353 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 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 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 1.68
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 0.372 0.689 0.560- 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 0.591- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 14 1.63 12 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 0.926 0.542 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.106 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.62 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 0.823 0.719 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 0.881 0.979 0.595- 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 1.70
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 0.667 0.581 0.665- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.673- 117 0.98 10 1.63
95 0.554 0.345 0.699- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.64
100 0.737 0.452 0.764- 115 0.97 31 1.66
101 0.503 0.579 0.765- 116 0.98 31 1.67
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.612 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 0.811 0.519 0.767- 100 0.97
116 0.538 0.572 0.804- 101 0.98
117 0.370 0.667 0.706- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303183870 0.089996030 0.609606200
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341490730 0.350178980 0.536929920
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.315652130 0.597315950 0.613622850
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339734500 0.841780860 0.538671080
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810360830 0.123777420 0.617448220
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832680200 0.353885450 0.536153500
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813106870 0.658544300 0.653782470
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834627470 0.855724960 0.545598090
0.963546870 0.389112970 0.650728820
0.540828260 0.223167080 0.652919200
0.608997350 0.494816930 0.720736440
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304273920 0.188847790 0.552835340
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.353177070 0.441908460 0.594854230
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192510590 0.406394830 0.514297410
0.261885800 0.073200270 0.356510000
0.150249080 0.074033030 0.637115270
0.008559350 0.147641230 0.336342060
0.896472150 0.231577630 0.658282180
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.372280010 0.688708520 0.560272470
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373395870 0.945030300 0.591481280
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181041310 0.867622900 0.519907180
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925808480 0.542361640 0.678414740
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781017680 0.201155940 0.556310440
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916571560 0.429868240 0.586101650
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700731260 0.437376310 0.514662660
0.753356380 0.100451130 0.360046030
0.665644870 0.105566650 0.653059690
0.502812360 0.188906410 0.338139770
0.393113170 0.150047630 0.663193020
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823433740 0.718926020 0.587391130
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.881361330 0.978843050 0.594530700
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687713340 0.908220530 0.519475550
0.770772090 0.624976230 0.359995680
0.666605930 0.581163950 0.664794890
0.514737690 0.684396840 0.334435130
0.402203990 0.614882060 0.672506950
0.553905760 0.345012250 0.698791950
0.541918270 0.277019960 0.586122040
0.834090120 0.784011980 0.699701800
0.120363170 0.367269710 0.672243740
0.157423590 0.649164180 0.622938290
0.737173430 0.452076050 0.763775210
0.503171070 0.578635750 0.764885510
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
0.612200910 0.230925330 0.562812850
0.081069840 0.016628090 0.618629570
0.770409090 0.860403150 0.696092110
0.146816600 0.270203640 0.673471950
0.108736190 0.617475070 0.656939760
0.810744960 0.518892880 0.767384990
0.537595330 0.572137910 0.804264230
0.369668940 0.666505690 0.705979220
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
0.30318387 0.08999603 0.60960620
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34149073 0.35017898 0.53692992
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31565213 0.59731595 0.61362285
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33973450 0.84178086 0.53867108
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81036083 0.12377742 0.61744822
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83268020 0.35388545 0.53615350
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81310687 0.65854430 0.65378247
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83462747 0.85572496 0.54559809
0.96354687 0.38911297 0.65072882
0.54082826 0.22316708 0.65291920
0.60899735 0.49481693 0.72073644
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30427392 0.18884779 0.55283534
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35317707 0.44190846 0.59485423
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19251059 0.40639483 0.51429741
0.26188580 0.07320027 0.35651000
0.15024908 0.07403303 0.63711527
0.00855935 0.14764123 0.33634206
0.89647215 0.23157763 0.65828218
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37228001 0.68870852 0.56027247
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37339587 0.94503030 0.59148128
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18104131 0.86762290 0.51990718
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92580848 0.54236164 0.67841474
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78101768 0.20115594 0.55631044
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91657156 0.42986824 0.58610165
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70073126 0.43737631 0.51466266
0.75335638 0.10045113 0.36004603
0.66564487 0.10556665 0.65305969
0.50281236 0.18890641 0.33813977
0.39311317 0.15004763 0.66319302
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82343374 0.71892602 0.58739113
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88136133 0.97884305 0.59453070
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68771334 0.90822053 0.51947555
0.77077209 0.62497623 0.35999568
0.66660593 0.58116395 0.66479489
0.51473769 0.68439684 0.33443513
0.40220399 0.61488206 0.67250695
0.55390576 0.34501225 0.69879195
0.54191827 0.27701996 0.58612204
0.83409012 0.78401198 0.69970180
0.12036317 0.36726971 0.67224374
0.15742359 0.64916418 0.62293829
0.73717343 0.45207605 0.76377521
0.50317107 0.57863575 0.76488551
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
0.61220091 0.23092533 0.56281285
0.08106984 0.01662809 0.61862957
0.77040909 0.86040315 0.69609211
0.14681660 0.27020364 0.67347195
0.10873619 0.61747507 0.65693976
0.81074496 0.51889288 0.76738499
0.53759533 0.57213791 0.80426423
0.36966894 0.66650569 0.70597922
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95432065 0.87695012 14.28165898
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32759495 3.41225604 12.57902235
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.07581536 5.82043776 14.37575977
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31048168 8.20258207 12.61981369
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89641524 1.20612679 14.46537931
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11390233 3.44837307 12.56083263
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92317354 6.41706639 15.31660650
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13287715 8.33845784 12.78209746
9.38910904 3.79164130 15.24506656
5.27000363 2.17461144 15.29638208
5.93426506 4.82165451 16.88518268
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96494244 1.84019330 12.95164944
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.44147039 4.30609744 13.93605455
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87588479 3.96004127 12.04879515
2.55189904 0.71328685 8.35220220
1.46407512 0.72140153 14.92613267
0.08340505 1.43866339 7.87971415
8.73551150 2.25656653 15.42202426
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.62761555 6.71099621 13.12588414
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63848884 9.20867765 13.85703415
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76412446 8.45439518 12.18021904
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.02137409 5.28494538 15.89368344
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61048620 1.96012785 13.03306297
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93136658 4.18877369 13.73100190
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82814963 4.26193473 12.05735211
7.34094564 0.97882796 8.43504318
6.48625662 1.02867522 15.29967344
4.89956454 1.84076451 7.92183033
3.83062052 1.46211212 15.53707385
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02380186 7.00544520 13.76121143
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.58826684 9.53815991 13.92847499
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70129885 8.84999147 12.17010695
7.51064989 6.08996838 8.43386359
6.49562150 5.66304750 15.57460195
5.01576877 6.66898182 7.83503921
3.91920438 5.99160755 15.75527762
5.39743498 3.36190977 16.37107419
5.28062504 2.69937114 13.73147959
8.12764104 7.63966362 16.39238987
1.17285724 3.57879358 15.74911122
1.53398584 6.32566350 14.59399892
7.18325380 4.40517370 17.89348121
4.90305992 5.63841191 17.91949296
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
5.96548157 2.25021031 13.18539935
0.78997046 0.16202943 14.49305560
7.50711270 8.38404362 16.30782320
1.43062793 2.63295073 15.77788533
1.05956023 6.01687467 15.39057448
7.90015833 5.05625827 17.97804998
5.23850093 5.57509488 18.84204502
3.60217245 6.49464473 16.53945525
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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 1349
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) : 0.4236872E+04 (-0.2386297E+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 = 46102.33906699
-Hartree energ DENC = -76208.61693012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96510161
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00863497
eigenvalues EBANDS = -1929.86644710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.87207282 eV
energy without entropy = 4236.88070779 energy(sigma->0) = 4236.87495114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4665045E+04 (-0.4565790E+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 = 46102.33906699
-Hartree energ DENC = -76208.61693012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96510161
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01128798
eigenvalues EBANDS = -6594.93119462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.17275175 eV
energy without entropy = -428.18403973 energy(sigma->0) = -428.17651441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146950E+03 (-0.5125141E+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 = 46102.33906699
-Hartree energ DENC = -76208.61693012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96510161
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17961893
eigenvalues EBANDS = -7109.79453168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.86775787 eV
energy without entropy = -943.04737679 energy(sigma->0) = -942.92763084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225958E+02 (-0.1221403E+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 = 46102.33906699
-Hartree energ DENC = -76208.61693012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96510161
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18461620
eigenvalues EBANDS = -7122.05910940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12733832 eV
energy without entropy = -955.31195452 energy(sigma->0) = -955.18887705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4031379E+00 (-0.4025979E+00)
number of electron 560.0000531 magnetization
augmentation part 51.8825277 magnetization
Broyden mixing:
rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+01
rms(prec ) = 0.84398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -76208.61693012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96510161
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18407058
eigenvalues EBANDS = -7122.46170169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53047623 eV
energy without entropy = -955.71454681 energy(sigma->0) = -955.59183309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1079574E+03 (-0.4711858E+02)
number of electron 560.0000445 magnetization
augmentation part 42.2454945 magnetization
Broyden mixing:
rms(total) = 0.37637E+01 rms(broyden)= 0.37613E+01
rms(prec ) = 0.37974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -77536.27769811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79726060
PAW double counting = 45907.98099609 -45511.35181829
entropy T*S EENTRO = 0.06946150
eigenvalues EBANDS = -5746.84747741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57303764 eV
energy without entropy = -847.64249914 energy(sigma->0) = -847.59619147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6188353E+00 (-0.1478409E+01)
number of electron 560.0000444 magnetization
augmentation part 41.5611028 magnetization
Broyden mixing:
rms(total) = 0.14820E+01 rms(broyden)= 0.14817E+01
rms(prec ) = 0.15118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2659 1.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -77754.14219658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94698598
PAW double counting = 65513.04714638 -65116.10172371
entropy T*S EENTRO = 0.10600521
eigenvalues EBANDS = -5539.86665762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95420236 eV
energy without entropy = -847.06020757 energy(sigma->0) = -846.98953743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3071269E+00 (-0.1935673E+00)
number of electron 560.0000449 magnetization
augmentation part 41.7803416 magnetization
Broyden mixing:
rms(total) = 0.60684E+00 rms(broyden)= 0.60674E+00
rms(prec ) = 0.62683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
1.0705 1.0705 2.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -77867.20547841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02245650
PAW double counting = 75978.83513792 -75581.91033247
entropy T*S EENTRO = 0.03319668
eigenvalues EBANDS = -5430.47829362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64707542 eV
energy without entropy = -846.68027210 energy(sigma->0) = -846.65814098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.7287164E-01 (-0.8361497E-01)
number of electron 560.0000446 magnetization
augmentation part 41.7056974 magnetization
Broyden mixing:
rms(total) = 0.15454E+00 rms(broyden)= 0.15432E+00
rms(prec ) = 0.16874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
2.4830 1.1254 1.1254 0.7736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -77985.98497390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.97539980
PAW double counting = 82606.96325987 -82210.58019288
entropy T*S EENTRO = 0.02547340
eigenvalues EBANDS = -5316.02940804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57420377 eV
energy without entropy = -846.59967718 energy(sigma->0) = -846.58269491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.4042972E-01 (-0.1678339E-01)
number of electron 560.0000445 magnetization
augmentation part 41.6706977 magnetization
Broyden mixing:
rms(total) = 0.13260E+00 rms(broyden)= 0.13233E+00
rms(prec ) = 0.14854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
2.5010 1.1930 1.1039 0.7646 0.7646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78018.80754601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13481896
PAW double counting = 83291.54078072 -82895.19371051
entropy T*S EENTRO = 0.08081283
eigenvalues EBANDS = -5284.34516803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53377406 eV
energy without entropy = -846.61458689 energy(sigma->0) = -846.56071167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.2890459E-01 (-0.7500398E-02)
number of electron 560.0000447 magnetization
augmentation part 41.6761547 magnetization
Broyden mixing:
rms(total) = 0.12464E+00 rms(broyden)= 0.12407E+00
rms(prec ) = 0.14613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
2.5158 1.3466 1.0523 0.8423 0.8423 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78023.91477390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26127596
PAW double counting = 83125.90997387 -82729.51504984
entropy T*S EENTRO = 0.11776330
eigenvalues EBANDS = -5279.42029683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50486947 eV
energy without entropy = -846.62263277 energy(sigma->0) = -846.54412390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.1953764E-01 (-0.1033698E-01)
number of electron 560.0000447 magnetization
augmentation part 41.6726149 magnetization
Broyden mixing:
rms(total) = 0.86387E-01 rms(broyden)= 0.85881E-01
rms(prec ) = 0.98563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0590
2.5413 1.3800 1.0572 0.8148 0.8148 0.4260 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78031.30181743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38458557
PAW double counting = 82983.60710436 -82587.17837515
entropy T*S EENTRO = 0.13092485
eigenvalues EBANDS = -5272.18399201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48533183 eV
energy without entropy = -846.61625669 energy(sigma->0) = -846.52897345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.2610513E-02 (-0.5588461E-02)
number of electron 560.0000445 magnetization
augmentation part 41.6703036 magnetization
Broyden mixing:
rms(total) = 0.56031E-01 rms(broyden)= 0.55569E-01
rms(prec ) = 0.74037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
2.5285 1.8489 0.9624 0.9624 0.9190 0.9190 0.3357 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78040.52316455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49531880
PAW double counting = 82936.01124148 -82539.56230358
entropy T*S EENTRO = 0.13544425
eigenvalues EBANDS = -5263.09549569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48272132 eV
energy without entropy = -846.61816557 energy(sigma->0) = -846.52786940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3836417E-03 (-0.7786494E-02)
number of electron 560.0000446 magnetization
augmentation part 41.6717066 magnetization
Broyden mixing:
rms(total) = 0.92980E-01 rms(broyden)= 0.92386E-01
rms(prec ) = 0.11489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9871
2.5551 1.6436 0.9983 0.9983 1.0340 0.7167 0.3725 0.3725 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78052.27377451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61074148
PAW double counting = 82678.28941984 -82281.78618897
entropy T*S EENTRO = 0.14069236
eigenvalues EBANDS = -5251.51946585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48233768 eV
energy without entropy = -846.62303004 energy(sigma->0) = -846.52923513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.1094093E-01 (-0.3280500E-02)
number of electron 560.0000446 magnetization
augmentation part 41.6694217 magnetization
Broyden mixing:
rms(total) = 0.26281E-01 rms(broyden)= 0.25700E-01
rms(prec ) = 0.36262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0382
2.5758 2.1421 0.9896 0.9896 0.9530 0.9530 0.8266 0.3630 0.3214 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78053.93925869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62406738
PAW double counting = 82721.44399274 -82324.94434058
entropy T*S EENTRO = 0.14024520
eigenvalues EBANDS = -5249.85234077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47139675 eV
energy without entropy = -846.61164194 energy(sigma->0) = -846.51814515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.1793411E-03 (-0.1123948E-02)
number of electron 560.0000446 magnetization
augmentation part 41.6702320 magnetization
Broyden mixing:
rms(total) = 0.25550E-01 rms(broyden)= 0.25485E-01
rms(prec ) = 0.35432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0317
2.5451 2.4245 1.0319 1.0319 1.0338 1.0338 0.6366 0.6366 0.3898 0.3445
0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78068.69784200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71793580
PAW double counting = 82538.35055600 -82141.80175340
entropy T*S EENTRO = 0.14360609
eigenvalues EBANDS = -5235.23995787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47121741 eV
energy without entropy = -846.61482349 energy(sigma->0) = -846.51908610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.5555227E-04 (-0.6100147E-03)
number of electron 560.0000446 magnetization
augmentation part 41.6688116 magnetization
Broyden mixing:
rms(total) = 0.21199E-01 rms(broyden)= 0.21147E-01
rms(prec ) = 0.29444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0302
2.5778 2.5778 1.0998 1.0998 1.0826 1.0826 0.8206 0.5499 0.5499 0.3378
0.3378 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78076.31230990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75220683
PAW double counting = 82485.27249634 -82088.70822428
entropy T*S EENTRO = 0.14562992
eigenvalues EBANDS = -5227.67719873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47116185 eV
energy without entropy = -846.61679177 energy(sigma->0) = -846.51970516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1005799E-02 (-0.3135349E-03)
number of electron 560.0000446 magnetization
augmentation part 41.6704085 magnetization
Broyden mixing:
rms(total) = 0.22112E-01 rms(broyden)= 0.22058E-01
rms(prec ) = 0.27991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
2.7672 2.5903 1.3831 1.3831 1.1009 1.1009 0.8200 0.8200 0.5856 0.3951
0.3951 0.3288 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78083.10063858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77532927
PAW double counting = 82457.88898725 -82061.31021442
entropy T*S EENTRO = 0.14566815
eigenvalues EBANDS = -5220.92753730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47216765 eV
energy without entropy = -846.61783580 energy(sigma->0) = -846.52072370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.2729636E-02 (-0.5791501E-03)
number of electron 560.0000446 magnetization
augmentation part 41.6697550 magnetization
Broyden mixing:
rms(total) = 0.15319E-01 rms(broyden)= 0.15128E-01
rms(prec ) = 0.18571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
3.0149 2.5284 2.0629 1.0802 1.0802 0.9935 0.9935 0.8284 0.6669 0.6669
0.2452 0.3596 0.3596 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78094.13777967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80778468
PAW double counting = 82470.21636823 -82073.62932732
entropy T*S EENTRO = 0.14752401
eigenvalues EBANDS = -5209.93570519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47489729 eV
energy without entropy = -846.62242130 energy(sigma->0) = -846.52407196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2967494E-02 (-0.2429121E-03)
number of electron 560.0000446 magnetization
augmentation part 41.6693607 magnetization
Broyden mixing:
rms(total) = 0.17915E-01 rms(broyden)= 0.17843E-01
rms(prec ) = 0.22235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
3.4053 2.5917 1.7672 1.2648 1.2648 1.0241 0.9871 0.9871 0.6839 0.6839
0.4445 0.4445 0.3400 0.3400 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78100.79529238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83044728
PAW double counting = 82497.57638118 -82100.99021201
entropy T*S EENTRO = 0.14869027
eigenvalues EBANDS = -5203.30411709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47786478 eV
energy without entropy = -846.62655505 energy(sigma->0) = -846.52742820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1334825E-02 (-0.2212978E-03)
number of electron 560.0000446 magnetization
augmentation part 41.6689118 magnetization
Broyden mixing:
rms(total) = 0.89088E-02 rms(broyden)= 0.87662E-02
rms(prec ) = 0.11540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
3.8641 2.6082 1.8285 1.3079 1.3079 1.0414 1.0161 1.0161 0.7243 0.7243
0.5199 0.5199 0.2455 0.3684 0.3684 0.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78103.82297871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84544818
PAW double counting = 82489.31443131 -82092.72859129
entropy T*S EENTRO = 0.14952228
eigenvalues EBANDS = -5200.29326936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47919961 eV
energy without entropy = -846.62872189 energy(sigma->0) = -846.52904037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1700771E-02 (-0.8563656E-04)
number of electron 560.0000446 magnetization
augmentation part 41.6681723 magnetization
Broyden mixing:
rms(total) = 0.98619E-02 rms(broyden)= 0.98268E-02
rms(prec ) = 0.12718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
4.1933 2.6111 2.0413 1.2273 1.2273 1.0782 1.0782 1.0780 0.6924 0.6924
0.7023 0.7023 0.2455 0.4349 0.4349 0.3404 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78106.29789844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85338820
PAW double counting = 82497.70958356 -82101.12584932
entropy T*S EENTRO = 0.14915492
eigenvalues EBANDS = -5197.82551727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48090038 eV
energy without entropy = -846.63005530 energy(sigma->0) = -846.53061869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.9378356E-03 (-0.2905187E-04)
number of electron 560.0000446 magnetization
augmentation part 41.6683798 magnetization
Broyden mixing:
rms(total) = 0.48674E-02 rms(broyden)= 0.48505E-02
rms(prec ) = 0.60964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
4.8722 2.6266 2.1408 1.4666 1.1206 1.1206 1.1352 1.1352 0.7693 0.7693
0.7766 0.7766 0.6594 0.5060 0.2455 0.3935 0.3334 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78107.97128698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85278945
PAW double counting = 82511.41576081 -82114.83338247
entropy T*S EENTRO = 0.14903630
eigenvalues EBANDS = -5196.15099330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48183821 eV
energy without entropy = -846.63087452 energy(sigma->0) = -846.53151698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1242281E-02 (-0.2358889E-04)
number of electron 560.0000446 magnetization
augmentation part 41.6683977 magnetization
Broyden mixing:
rms(total) = 0.47572E-02 rms(broyden)= 0.47424E-02
rms(prec ) = 0.58938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
5.7302 2.6742 2.4318 1.6395 1.2231 1.2231 1.0114 1.0114 0.7546 0.7546
0.9035 0.8192 0.8192 0.5472 0.5116 0.2455 0.3920 0.3334 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78109.71873100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85486759
PAW double counting = 82519.58205486 -82123.00272447
entropy T*S EENTRO = 0.14896589
eigenvalues EBANDS = -5194.40375134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48308049 eV
energy without entropy = -846.63204639 energy(sigma->0) = -846.53273579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.4774421E-03 (-0.1199362E-04)
number of electron 560.0000446 magnetization
augmentation part 41.6683345 magnetization
Broyden mixing:
rms(total) = 0.18903E-02 rms(broyden)= 0.18660E-02
rms(prec ) = 0.22476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
6.3619 2.7113 2.5638 1.7221 1.2652 1.2652 1.1440 1.1440 1.0649 0.8631
0.8631 0.7380 0.7380 0.6328 0.6328 0.4813 0.2455 0.3952 0.3336 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78110.61982349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85449907
PAW double counting = 82523.01797960 -82126.43970872
entropy T*S EENTRO = 0.14894444
eigenvalues EBANDS = -5193.50168681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48355794 eV
energy without entropy = -846.63250237 energy(sigma->0) = -846.53320608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.3792396E-03 (-0.4475970E-05)
number of electron 560.0000446 magnetization
augmentation part 41.6684419 magnetization
Broyden mixing:
rms(total) = 0.11204E-02 rms(broyden)= 0.11034E-02
rms(prec ) = 0.13795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
6.8834 3.0125 2.5177 1.8526 1.8526 1.1993 1.1993 1.0757 1.0757 0.9379
0.9379 0.7340 0.7340 0.7078 0.7078 0.5843 0.4892 0.2455 0.3335 0.3940
0.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78111.19005480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85367940
PAW double counting = 82522.60324822 -82126.02504964
entropy T*S EENTRO = 0.14892230
eigenvalues EBANDS = -5192.93092064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48393718 eV
energy without entropy = -846.63285948 energy(sigma->0) = -846.53357794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1964844E-03 (-0.1201437E-05)
number of electron 560.0000446 magnetization
augmentation part 41.6684445 magnetization
Broyden mixing:
rms(total) = 0.14142E-02 rms(broyden)= 0.14086E-02
rms(prec ) = 0.18746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3570
7.4106 3.1851 2.5573 2.1883 1.7213 1.2502 1.2502 1.0183 1.0183 1.0538
1.0538 0.7294 0.7294 0.7880 0.7880 0.6475 0.6475 0.4859 0.2455 0.3336
0.3586 0.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78111.39495595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85263859
PAW double counting = 82521.07066769 -82124.49242543
entropy T*S EENTRO = 0.14889627
eigenvalues EBANDS = -5192.72519280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48413366 eV
energy without entropy = -846.63302993 energy(sigma->0) = -846.53376575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5547966E-04 (-0.9203071E-06)
number of electron 560.0000446 magnetization
augmentation part 41.6684299 magnetization
Broyden mixing:
rms(total) = 0.71024E-03 rms(broyden)= 0.70716E-03
rms(prec ) = 0.86488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
7.5088 3.1673 2.5601 2.1317 2.1317 1.3185 1.3185 1.0781 1.0781 1.0584
1.0584 0.7338 0.7338 0.8143 0.8143 0.7155 0.7155 0.6074 0.4868 0.2455
0.3335 0.3586 0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78111.47588707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85304324
PAW double counting = 82521.04731671 -82124.46892285
entropy T*S EENTRO = 0.14889205
eigenvalues EBANDS = -5192.64486921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48418914 eV
energy without entropy = -846.63308119 energy(sigma->0) = -846.53381982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2295800E-04 (-0.3143868E-06)
number of electron 560.0000446 magnetization
augmentation part 41.6684274 magnetization
Broyden mixing:
rms(total) = 0.49515E-03 rms(broyden)= 0.49427E-03
rms(prec ) = 0.61027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
7.7188 3.7320 2.6187 2.2556 2.2556 1.3538 1.3538 1.1204 1.1204 1.0995
1.0995 0.7353 0.7353 0.8681 0.8681 0.7704 0.7704 0.7369 0.6197 0.2455
0.4866 0.3335 0.3586 0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78111.44181293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85294230
PAW double counting = 82521.09102693 -82124.51244493
entropy T*S EENTRO = 0.14884857
eigenvalues EBANDS = -5192.67901002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48421210 eV
energy without entropy = -846.63306067 energy(sigma->0) = -846.53382829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.2262838E-04 (-0.2074810E-06)
number of electron 560.0000446 magnetization
augmentation part 41.6684134 magnetization
Broyden mixing:
rms(total) = 0.21522E-03 rms(broyden)= 0.21245E-03
rms(prec ) = 0.24630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
7.9129 3.7294 2.6335 2.5665 1.6100 1.3908 1.3908 1.2196 1.2196 1.2849
1.2849 1.0189 0.8730 0.8730 0.7335 0.7335 0.7518 0.7518 0.6495 0.6421
0.4865 0.2455 0.3943 0.3586 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78111.42766028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85313685
PAW double counting = 82521.13561727 -82124.55699487
entropy T*S EENTRO = 0.14881388
eigenvalues EBANDS = -5192.69338556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48423473 eV
energy without entropy = -846.63304861 energy(sigma->0) = -846.53383935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5145841E-05 (-0.1252800E-06)
number of electron 560.0000446 magnetization
augmentation part 41.6684134 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.33906699
-Hartree energ DENC = -78111.42888582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85336841
PAW double counting = 82520.58462948 -82124.00594073
entropy T*S EENTRO = 0.14880988
eigenvalues EBANDS = -5192.69245906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48423987 eV
energy without entropy = -846.63304975 energy(sigma->0) = -846.53384316
--------------------------------------------------------------------------------------------------------
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 -90.1020 2 -90.1162 3 -90.1411 4 -89.9192 5 -89.9629
6 -90.1075 7 -90.2533 8 -90.0468 9 -90.0678 10 -89.6387
11 -89.9188 12 -90.2276 13 -90.1049 14 -90.0297 15 -90.2278
16 -90.0759 17 -90.9624 18 -89.9227 19 -90.2012 20 -90.0747
21 -90.2597 22 -90.0176 23 -89.9987 24 -90.5119 25 -89.9238
26 -90.3374 27 -90.0858 28 -91.1014 29 -90.6215 30 -90.4063
31 -90.2012 32 -75.4730 33 -76.0970 34 -75.9898 35 -76.0127
36 -76.4662 37 -75.9549 38 -75.9827 39 -75.6281 40 -75.9873
41 -76.1432 42 -76.0082 43 -75.7365 44 -75.9785 45 -76.2531
46 -75.9538 47 -76.4753 48 -75.4550 49 -75.9359 50 -75.9429
51 -75.9020 52 -76.4531 53 -76.0638 54 -76.0009 55 -76.1014
56 -75.9943 57 -76.0872 58 -76.0041 59 -76.1755 60 -75.9414
61 -75.9094 62 -76.3534 63 -75.4612 64 -76.2708 65 -75.9500
66 -76.7151 67 -76.4981 68 -76.2133 69 -75.9481 70 -76.3872
71 -76.0063 72 -76.2001 73 -75.9999 74 -76.3465 75 -76.0198
76 -76.5067 77 -76.0703 78 -76.1909 79 -75.4586 80 -75.8880
81 -75.9293 82 -76.4017 83 -76.5035 84 -75.9935 85 -75.9793
86 -76.7049 87 -76.0159 88 -76.3183 89 -76.0121 90 -76.2444
91 -75.9507 92 -75.9572 93 -75.9653 94 -75.8030 95 -76.2624
96 -76.2515 97 -76.1444 98 -76.1588 99 -75.7325 100 -75.7440
101 -75.9791 102 -38.9522 103 -40.6961 104 -38.9654 105 -40.6757
106 -38.9341 107 -40.7218 108 -38.9521 109 -40.7291 110 -40.2262
111 -40.2387 112 -40.4189 113 -40.0286 114 -39.8469 115 -40.0643
116 -40.0914 117 -39.8337
E-fermi : -2.3041 XC(G=0): -6.1310 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2031 2.00000
2 -21.6859 2.00000
3 -21.6336 2.00000
4 -21.5276 2.00000
5 -21.4977 2.00000
6 -21.3801 2.00000
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240 -3.3657 2.00000
241 -3.3609 2.00000
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244 -3.2780 2.00000
245 -3.2478 2.00000
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247 -3.1856 2.00000
248 -3.1681 2.00000
249 -3.1589 2.00000
250 -3.1492 2.00000
251 -3.1234 2.00000
252 -3.1044 2.00000
253 -3.0791 2.00000
254 -3.0544 2.00000
255 -3.0262 2.00000
256 -3.0028 2.00001
257 -2.9938 2.00001
258 -2.9605 2.00004
259 -2.9589 2.00004
260 -2.9401 2.00007
261 -2.9392 2.00007
262 -2.9008 2.00020
263 -2.8819 2.00034
264 -2.8560 2.00067
265 -2.8511 2.00076
266 -2.7889 2.00323
267 -2.7500 2.00712
268 -2.7266 2.01095
269 -2.6958 2.01826
270 -2.6610 2.03010
271 -2.6563 2.03198
272 -2.5936 2.05985
273 -2.5480 2.07091
274 -2.5381 2.06991
275 -2.5008 2.04664
276 -2.4743 2.00389
277 -2.4574 1.96196
278 -2.4460 1.92602
279 -2.4064 1.75240
280 -2.3943 1.68351
281 2.6875 -0.00000
282 3.1151 0.00000
283 3.6515 0.00000
284 4.0443 0.00000
285 4.3722 0.00000
286 4.3938 0.00000
287 4.4960 0.00000
288 4.5754 0.00000
289 4.6690 0.00000
290 4.8396 0.00000
291 4.9649 0.00000
292 5.0619 0.00000
293 5.1066 0.00000
294 5.2860 0.00000
295 5.2991 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 57530.45089 57558.53264-68986.83326 15.82074 289.93063 -175.78704
Hartree 67645.24146 67315.56005-56849.28518 32.75574 287.07358 -65.70423
E(xc) -2611.19359 -2609.30237 -2610.87034 0.83670 -0.11708 -0.42739
Local ************************117946.04513 -24.09552 -580.31720 200.14923
n-local -802.44470 -794.57605 -778.05801 -8.96673 -1.04913 -3.10104
augment 337.09929 331.04353 328.68035 -0.41826 0.34879 2.92466
Kinetic 10561.47186 10464.22466 10424.97151 -8.49517 3.88310 44.36811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.3468086 -25.2036805 -41.7526139 7.4375062 -0.2473115 2.4223029
in kB -11.0534105 -18.1527401 -30.0719710 5.3568016 -0.1781241 1.7446434
external PRESSURE = -19.7593739 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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-----------------------------------------------------------------------------------------------
-.916E+02 -.801E+02 0.504E+02 0.284E-12 0.497E-12 -.162E-11 0.916E+02 0.801E+02 -.502E+02 -.106E-02 -.444E-02 -.993E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.041076 0.026766 0.024806
3.58959 1.21708 7.20073 -0.062581 -0.050901 0.025614
2.95432 0.87695 14.28166 0.053711 -0.085162 -0.113046
0.92656 3.88259 3.51145 -0.025612 -0.002674 0.085210
0.85831 3.73111 10.84176 -0.218846 0.305348 -0.664822
3.37277 3.62283 5.36114 0.018085 0.009565 0.073845
3.32759 3.41226 12.57902 -0.035316 -0.058576 0.056492
1.20356 6.15965 8.95365 -0.045134 -0.141815 0.102224
3.64701 6.09212 7.18926 0.032152 0.017303 0.112177
3.07582 5.82044 14.37576 -0.056943 -0.056391 0.149687
1.05408 8.74028 3.43899 0.015263 0.000932 0.094734
0.80825 8.54511 10.86511 0.195886 -0.056525 -0.056119
3.45220 8.50379 5.35799 -0.002193 -0.043491 0.094668
3.31048 8.20258 12.61981 0.070560 0.136948 -0.086408
6.03615 1.69686 9.06506 0.067000 -0.096102 -0.224105
8.42030 0.97298 7.22532 0.070557 0.000582 -0.000792
7.89642 1.20613 14.46538 0.056097 -0.002398 0.038028
5.76205 3.60490 3.48479 0.011883 0.020594 0.081722
5.79472 4.14746 10.80471 -0.175387 0.885623 -0.300503
8.20043 3.39586 5.38124 0.033727 -0.002098 0.099261
8.11390 3.44837 12.56083 -0.002564 0.021094 0.021992
6.10805 6.62384 9.02796 -0.051771 -0.063448 0.109902
8.48264 5.90085 7.15209 -0.008429 0.032540 0.090005
7.92317 6.41707 15.31661 -0.089988 0.004847 0.017774
5.83325 8.48218 3.46283 -0.000204 0.014057 0.088810
5.69748 9.02149 10.85720 0.345563 -0.672750 0.540835
8.29882 8.29484 5.30974 0.011068 -0.016254 0.128895
8.13288 8.33846 12.78210 0.033887 0.132716 -0.084215
9.38911 3.79164 15.24507 -0.025022 -0.079363 0.001931
5.27000 2.17461 15.29638 -0.015695 -0.039190 -0.030945
5.93427 4.82165 16.88518 -0.112810 0.129260 0.091017
0.64439 0.17696 2.42622 -0.010984 -0.009211 -0.033424
0.74100 0.30869 10.27768 -0.115438 0.015785 -0.092376
2.88448 2.37469 6.29324 -0.005012 0.041309 -0.021251
2.96494 1.84019 12.95165 0.013092 0.011978 -0.013683
1.45151 2.64674 2.52576 0.006091 0.007162 -0.042179
1.46876 2.72366 9.72716 -0.025136 -0.085140 -0.038343
4.02164 4.79926 6.28100 0.009221 -0.110838 -0.060464
3.44147 4.30610 13.93605 -0.018272 0.021993 0.032710
4.47974 3.03892 4.31776 0.056200 -0.021927 -0.051549
4.31661 3.68215 11.26569 -0.469927 -0.664108 1.245724
2.11706 4.27240 4.55941 -0.071800 0.018423 -0.055151
1.87588 3.96004 12.04880 -0.005304 -0.009469 -0.014136
2.55190 0.71329 8.35220 0.039044 0.001439 -0.026674
1.46408 0.72140 14.92613 0.008119 -0.005180 0.005738
0.08341 1.43866 7.87971 -0.019284 0.027175 -0.037743
8.73551 2.25657 15.42202 -0.004423 0.091921 -0.017773
0.44175 5.09899 2.57529 0.004441 -0.002560 -0.019842
0.63773 5.16482 10.10864 -0.232512 0.112027 -0.333049
2.95125 7.26048 6.28911 -0.023908 0.083768 -0.069435
3.62762 6.71100 13.12588 -0.024509 -0.041152 -0.093085
1.56248 7.45987 2.50371 0.002120 -0.013127 -0.034516
1.35048 7.61258 9.66019 -0.027272 0.090895 0.062153
4.05657 9.69745 6.29069 0.017196 -0.062396 -0.043574
3.63849 9.20868 13.85703 -0.059123 0.044968 0.066253
4.59099 7.91576 4.35308 0.062289 0.007916 -0.044972
4.23281 8.50859 11.33557 0.357996 0.236252 -0.461086
2.22236 9.13945 4.50719 -0.069209 0.020646 -0.057197
1.76412 8.45440 12.18022 -0.044678 0.049195 -0.003742
2.64685 5.65476 8.40204 0.022525 0.020431 -0.053561
0.22681 6.28753 7.66557 0.007408 0.044415 -0.052332
9.02137 5.28495 15.89368 0.139090 -0.018686 -0.014155
5.38392 9.65427 2.45359 0.028231 -0.019275 -0.029654
5.55520 0.81078 10.34841 0.083648 -0.038958 0.244231
7.91224 1.92803 6.01403 -0.024065 0.064156 -0.029051
7.61049 1.96013 13.03306 -0.033477 0.003842 0.002416
6.28554 2.33641 2.54176 -0.006894 -0.006241 -0.034049
6.36658 3.19261 9.61539 0.058819 -0.045112 0.203594
8.51294 4.36385 6.64820 -0.006838 -0.108729 -0.089406
8.93137 4.18877 13.73100 -0.023439 0.027600 0.014490
9.44878 3.23774 4.36018 0.094021 -0.016984 -0.078318
9.16950 3.21020 11.41731 1.132959 -0.311100 -1.785383
6.92645 3.97821 4.56292 -0.072071 0.021552 -0.052229
6.82815 4.26193 12.05735 0.002862 0.001400 0.001130
7.34095 0.97883 8.43504 -0.102029 0.033424 0.067296
6.48626 1.02868 15.29967 0.080969 -0.131860 -0.013694
4.89956 1.84076 7.92183 0.039325 0.016913 0.054542
3.83062 1.46211 15.53707 -0.125044 -0.012745 0.009520
5.34721 4.79373 2.48188 0.013607 0.008718 -0.048210
5.67529 5.67096 10.26805 -0.191594 0.019355 -0.312285
7.99725 6.80777 5.89551 -0.019224 0.075015 -0.069377
8.02380 7.00545 13.76121 0.020971 -0.017158 -0.041415
6.32564 7.19929 2.52386 0.009350 0.001219 -0.031274
6.26555 8.12359 9.63228 -0.013993 0.114595 -0.058232
8.61515 9.23336 6.60173 0.005701 -0.073986 -0.061949
8.58827 9.53816 13.92847 -0.022266 -0.010745 -0.006124
9.54610 8.16156 4.28925 0.094808 -0.005484 -0.074791
9.07397 8.10290 11.39116 -1.001504 0.224485 2.074740
7.02883 8.89158 4.49465 -0.086498 0.052667 -0.077836
6.70130 8.84999 12.17011 0.015691 -0.015461 0.009076
7.51065 6.08997 8.43386 -0.002120 -0.016693 -0.027655
6.49562 5.66305 15.57460 -0.000186 -0.014581 0.021293
5.01577 6.66898 7.83504 -0.033304 0.013938 -0.081486
3.91920 5.99161 15.75528 -0.284301 0.428280 0.534382
5.39743 3.36191 16.37107 0.070533 0.104385 0.122007
5.28063 2.69937 13.73148 -0.035389 0.044098 -0.053911
8.12764 7.63966 16.39239 0.033943 0.068047 0.042626
1.17286 3.57879 15.74911 0.027936 0.013385 0.010212
1.53399 6.32566 14.59400 -0.007212 -0.021158 -0.030027
7.18325 4.40517 17.89348 0.191698 -0.012280 0.051159
4.90306 5.63841 17.91949 0.391706 -0.222519 0.407556
0.95210 1.12076 2.52247 -0.001087 -0.003921 0.005114
1.89314 2.93082 1.70904 0.006719 -0.012200 0.018482
0.88183 5.99330 2.57623 -0.000657 -0.007734 0.010533
1.99364 7.70856 1.66965 0.000996 -0.009836 0.033980
5.71907 0.84666 2.54068 0.000979 -0.013132 -0.012587
6.66177 2.60193 1.68657 0.001443 -0.006382 0.023398
5.72170 5.71592 2.54705 0.005381 -0.006409 0.007908
6.71525 7.45201 1.67072 0.007515 -0.012684 0.030308
5.96548 2.25021 13.18540 -0.010847 0.035510 0.017391
0.78997 0.16203 14.49306 -0.037933 -0.002501 -0.001394
7.50711 8.38404 16.30782 0.050912 0.018677 0.046334
1.43063 2.63295 15.77789 -0.008197 0.045901 0.001102
1.05956 6.01687 15.39057 0.007760 0.021820 -0.057089
7.90016 5.05626 17.97805 0.037681 -0.071703 -0.017482
5.23850 5.57509 18.84205 -0.142121 -0.012686 -0.481504
3.60217 6.49464 16.53946 0.212220 -0.373663 -0.604369
-----------------------------------------------------------------------------------
total drift: 0.035163 -0.014639 0.075609
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4842398728 eV
energy without entropy= -846.6330497488 energy(sigma->0) = -846.53384316
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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 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.531 2.151
6 0.619 0.975 0.509 2.103
7 0.608 0.933 0.477 2.017
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.994 0.509 2.135
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.531 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 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 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.937 0.462 2.017
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.519 2.116
28 0.597 0.883 0.424 1.904
29 0.622 0.953 0.471 2.046
30 0.625 0.976 0.497 2.097
31 0.616 0.935 0.459 2.010
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 2.973 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.001 0.006 4.244
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 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
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 2.994 0.006 4.240
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.954 0.006 4.201
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 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.006 0.005 4.241
78 1.242 2.975 0.007 4.225
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 2.965 0.004 4.197
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 2.953 0.005 4.196
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 1.239 2.971 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.241 2.975 0.009 4.225
95 1.228 3.002 0.004 4.235
96 1.246 2.978 0.011 4.235
97 1.244 2.954 0.011 4.209
98 1.246 2.956 0.011 4.213
99 1.244 2.960 0.010 4.214
100 1.245 2.953 0.011 4.208
101 1.249 2.933 0.011 4.193
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.151 0.005 0.000 0.157
117 0.147 0.005 0.000 0.153
--------------------------------------------------
tot 108.13 239.30 16.11 363.54
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1087.025
User time (sec): 874.525
System time (sec): 212.500
Elapsed time (sec): 1087.783
Maximum memory used (kb): 948500.
Average memory used (kb): N/A
Minor page faults: 330785
Major page faults: 0
Voluntary context switches: 26062