./iterations/neb0_image08_iter52_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 13:34:32
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.66
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 1.62 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 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 0.658 0.654- 92 1.64 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 1.69 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 0.608 0.495 0.721- 95 1.64 92 1.66 101 1.66 100 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.189 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.66
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 0.373 0.689 0.561- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.926 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 0.105 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 0.824 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 0.882 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.581 0.665- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.616 0.673- 117 0.96 10 1.62
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 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.158 0.649 0.623- 114 0.98 10 1.64
100 0.737 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.579 0.765- 116 0.97 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.612 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 0.810 0.519 0.767- 100 0.97
116 0.537 0.572 0.804- 101 0.97
117 0.370 0.666 0.706- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303439260 0.089948580 0.609600840
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341670570 0.350412950 0.536905050
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316362440 0.597442460 0.614051960
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340114220 0.841734200 0.538634620
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810720170 0.123630890 0.617394360
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832734000 0.353953350 0.536151750
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812902880 0.658333890 0.653711510
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834801830 0.855983070 0.545507550
0.963605890 0.388792350 0.650640300
0.540998000 0.222791370 0.652773890
0.608065130 0.495426620 0.720856960
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304507310 0.189130410 0.552971740
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.353623680 0.441988360 0.595020480
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192525310 0.406464650 0.514326150
0.261885800 0.073200270 0.356510000
0.150379310 0.074100640 0.637141180
0.008559350 0.147641230 0.336342060
0.896301040 0.231513590 0.658255020
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.373057440 0.688798590 0.560569400
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373368710 0.945010770 0.591504370
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181066970 0.867212520 0.519876610
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925607890 0.541832810 0.678447910
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781160260 0.200997740 0.556233520
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916576970 0.429785820 0.586076950
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700679030 0.437307330 0.514666240
0.753356380 0.100451130 0.360046030
0.666004580 0.105188960 0.652966070
0.502812360 0.188906410 0.338139770
0.393305700 0.149569570 0.663236970
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823769330 0.718659970 0.587221680
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.881918750 0.978692680 0.594414310
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687603310 0.908198040 0.519424000
0.770772090 0.624976230 0.359995680
0.666417050 0.580785580 0.664610600
0.514737690 0.684396840 0.334435130
0.401487540 0.615803920 0.673123790
0.553604180 0.345152390 0.698675640
0.542185510 0.276798860 0.586003160
0.833483000 0.783606860 0.699680810
0.120349860 0.366928800 0.672271360
0.157867000 0.649192060 0.623067500
0.736835510 0.451934020 0.763858590
0.503672030 0.579077650 0.764985210
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
0.612460310 0.230734740 0.562725580
0.081220920 0.016659490 0.618617740
0.770116290 0.860077390 0.695889040
0.146806490 0.269859420 0.673457300
0.108844460 0.617363210 0.656968780
0.810272500 0.518589470 0.767457190
0.537015130 0.572425500 0.804030400
0.370120400 0.666470670 0.705655990
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
0.30343926 0.08994858 0.60960084
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34167057 0.35041295 0.53690505
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31636244 0.59744246 0.61405196
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34011422 0.84173420 0.53863462
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81072017 0.12363089 0.61739436
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83273400 0.35395335 0.53615175
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81290288 0.65833389 0.65371151
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83480183 0.85598307 0.54550755
0.96360589 0.38879235 0.65064030
0.54099800 0.22279137 0.65277389
0.60806513 0.49542662 0.72085696
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30450731 0.18913041 0.55297174
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35362368 0.44198836 0.59502048
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19252531 0.40646465 0.51432615
0.26188580 0.07320027 0.35651000
0.15037931 0.07410064 0.63714118
0.00855935 0.14764123 0.33634206
0.89630104 0.23151359 0.65825502
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37305744 0.68879859 0.56056940
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37336871 0.94501077 0.59150437
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18106697 0.86721252 0.51987661
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92560789 0.54183281 0.67844791
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78116026 0.20099774 0.55623352
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91657697 0.42978582 0.58607695
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70067903 0.43730733 0.51466624
0.75335638 0.10045113 0.36004603
0.66600458 0.10518896 0.65296607
0.50281236 0.18890641 0.33813977
0.39330570 0.14956957 0.66323697
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82376933 0.71865997 0.58722168
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88191875 0.97869268 0.59441431
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68760331 0.90819804 0.51942400
0.77077209 0.62497623 0.35999568
0.66641705 0.58078558 0.66461060
0.51473769 0.68439684 0.33443513
0.40148754 0.61580392 0.67312379
0.55360418 0.34515239 0.69867564
0.54218551 0.27679886 0.58600316
0.83348300 0.78360686 0.69968081
0.12034986 0.36692880 0.67227136
0.15786700 0.64919206 0.62306750
0.73683551 0.45193402 0.76385859
0.50367203 0.57907765 0.76498521
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
0.61246031 0.23073474 0.56272558
0.08122092 0.01665949 0.61861774
0.77011629 0.86007739 0.69588904
0.14680649 0.26985942 0.67345730
0.10884446 0.61736321 0.65696878
0.81027250 0.51858947 0.76745719
0.53701513 0.57242550 0.80403040
0.37012040 0.66647067 0.70565599
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95680925 0.87648775 14.28153341
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32934737 3.41453592 12.57843970
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08273685 5.82167051 14.38581282
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31418180 8.20212740 12.61895951
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89991677 1.20469895 14.46411750
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11442657 3.44903471 12.56079163
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92118579 6.41501609 15.31494407
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13457617 8.34097295 12.77997632
9.38968415 3.78851707 15.24299274
5.27165763 2.17095040 15.29297781
5.92518121 4.82759552 16.88800618
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96721667 1.84294724 12.95484497
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.44582230 4.30687602 13.93994940
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87602823 3.96072162 12.04946846
2.55189904 0.71328685 8.35220220
1.46534412 0.72206035 14.92673968
0.08340505 1.43866339 7.87971415
8.73384415 2.25594251 15.42138797
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.63519107 6.71187388 13.13284052
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63822419 9.20848735 13.85757510
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76437450 8.45039630 12.17950286
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01941947 5.27979229 15.89446053
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61187554 1.95858630 13.03126091
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93141930 4.18797056 13.73042324
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82764069 4.26126256 12.05743598
7.34094564 0.97882796 8.43504318
6.48976175 1.02499489 15.29748014
4.89956454 1.84076451 7.92183033
3.83249660 1.45745375 15.53810350
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02707196 7.00285272 13.75724161
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.59369851 9.53669466 13.92574824
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70022669 8.84977233 12.16889926
7.51064989 6.08996838 8.43386359
6.49378099 5.65936054 15.57028446
5.01576877 6.66898182 7.83503921
3.91222307 6.00059045 15.76972875
5.39449628 3.36327534 16.36834932
5.28322911 2.69721667 13.72869451
8.12172507 7.63571600 16.39189812
1.17272755 3.57547164 15.74975830
1.53830657 6.32593517 14.59702601
7.17996100 4.40378971 17.89543461
4.90794144 5.64271793 17.92182870
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
5.96800925 2.24835314 13.18335482
0.79144264 0.16233540 14.49277846
7.50425957 8.38086931 16.30306574
1.43052942 2.62959654 15.77754212
1.06061525 6.01578467 15.39125435
7.89555453 5.05330174 17.97974146
5.23284727 5.57789725 18.83656692
3.60657162 6.49430348 16.53188272
--------------------------------------------------------------------------------------------------------
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 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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 1352
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) : 0.4237229E+04 (-0.2386390E+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 = 46092.01466368
-Hartree energ DENC = -76197.05160627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00942883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00720179
eigenvalues EBANDS = -1930.79620821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.22899264 eV
energy without entropy = 4237.23619443 energy(sigma->0) = 4237.23139324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4665424E+04 (-0.4566403E+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 = 46092.01466368
-Hartree energ DENC = -76197.05160627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00942883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01087604
eigenvalues EBANDS = -6596.23866405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.19538536 eV
energy without entropy = -428.20626141 energy(sigma->0) = -428.19901071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147230E+03 (-0.5125331E+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 = 46092.01466368
-Hartree energ DENC = -76197.05160627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00942883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16919368
eigenvalues EBANDS = -7111.12002873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.91843241 eV
energy without entropy = -943.08762609 energy(sigma->0) = -942.97483030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226572E+02 (-0.1221972E+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 = 46092.01466368
-Hartree energ DENC = -76197.05160627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00942883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17453116
eigenvalues EBANDS = -7123.39108577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18415197 eV
energy without entropy = -955.35868313 energy(sigma->0) = -955.24232902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4027107E+00 (-0.4021508E+00)
number of electron 560.0000539 magnetization
augmentation part 51.8921506 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81214E+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 = 46092.01466368
-Hartree energ DENC = -76197.05160627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00942883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17397495
eigenvalues EBANDS = -7123.79324024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58686265 eV
energy without entropy = -955.76083760 energy(sigma->0) = -955.64485430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1080009E+03 (-0.4714161E+02)
number of electron 560.0000451 magnetization
augmentation part 42.2545154 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -77524.19756776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.87121116
PAW double counting = 45901.87222476 -45505.25093770
entropy T*S EENTRO = 0.06896181
eigenvalues EBANDS = -5748.68171891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58599197 eV
energy without entropy = -847.65495377 energy(sigma->0) = -847.60897924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6294308E+00 (-0.1481505E+01)
number of electron 560.0000450 magnetization
augmentation part 41.5697554 magnetization
Broyden mixing:
rms(total) = 0.14822E+01 rms(broyden)= 0.14820E+01
rms(prec ) = 0.15121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2699 1.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -77742.01240196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.03270294
PAW double counting = 65501.42409396 -65104.49007386
entropy T*S EENTRO = 0.10446942
eigenvalues EBANDS = -5541.74718629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95656112 eV
energy without entropy = -847.06103054 energy(sigma->0) = -846.99138426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2989208E+00 (-0.2085398E+00)
number of electron 560.0000455 magnetization
augmentation part 41.7878817 magnetization
Broyden mixing:
rms(total) = 0.60691E+00 rms(broyden)= 0.60681E+00
rms(prec ) = 0.62657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
1.0705 1.0705 2.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -77854.87571794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.11335472
PAW double counting = 75961.60705646 -75564.69809199
entropy T*S EENTRO = 0.02542669
eigenvalues EBANDS = -5432.56150295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65764034 eV
energy without entropy = -846.68306703 energy(sigma->0) = -846.66611590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.8954365E-01 (-0.8211365E-01)
number of electron 560.0000452 magnetization
augmentation part 41.7140864 magnetization
Broyden mixing:
rms(total) = 0.14932E+00 rms(broyden)= 0.14913E+00
rms(prec ) = 0.16340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
2.4844 1.1291 1.1291 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -77971.77016900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06252358
PAW double counting = 82579.78407891 -82183.41736894
entropy T*S EENTRO = 0.02881772
eigenvalues EBANDS = -5319.98781363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56809669 eV
energy without entropy = -846.59691441 energy(sigma->0) = -846.57770259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.4223240E-01 (-0.1596454E-01)
number of electron 560.0000450 magnetization
augmentation part 41.6773136 magnetization
Broyden mixing:
rms(total) = 0.13267E+00 rms(broyden)= 0.13236E+00
rms(prec ) = 0.15025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
2.4959 1.2047 1.0950 0.7510 0.7510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78005.42092545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24427279
PAW double counting = 83263.00975076 -82866.67973102
entropy T*S EENTRO = 0.09806464
eigenvalues EBANDS = -5287.50913069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52586428 eV
energy without entropy = -846.62392892 energy(sigma->0) = -846.55855250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.2016640E-01 (-0.6961480E-02)
number of electron 560.0000454 magnetization
augmentation part 41.6841639 magnetization
Broyden mixing:
rms(total) = 0.14024E+00 rms(broyden)= 0.13942E+00
rms(prec ) = 0.16383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
2.5092 1.3989 1.0316 0.8163 0.6282 0.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78008.66076529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33482852
PAW double counting = 83108.91121482 -82712.53894861
entropy T*S EENTRO = 0.12165219
eigenvalues EBANDS = -5284.40551420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50569789 eV
energy without entropy = -846.62735008 energy(sigma->0) = -846.54624862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3885
total energy-change (2. order) : 0.1106828E-01 (-0.8288683E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6761492 magnetization
Broyden mixing:
rms(total) = 0.10255E+00 rms(broyden)= 0.10176E+00
rms(prec ) = 0.11550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
2.5471 1.3625 1.0659 0.8846 0.8846 0.3663 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78020.14890065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48511048
PAW double counting = 82971.78063607 -82575.37770476
entropy T*S EENTRO = 0.13134581
eigenvalues EBANDS = -5273.09695123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49462961 eV
energy without entropy = -846.62597542 energy(sigma->0) = -846.53841154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.9642375E-02 (-0.8536355E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6783265 magnetization
Broyden mixing:
rms(total) = 0.58858E-01 rms(broyden)= 0.58501E-01
rms(prec ) = 0.75524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
2.5542 1.5759 1.0511 1.0511 1.0446 0.7034 0.3233 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78028.06846784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58653333
PAW double counting = 82916.04652992 -82519.61463738
entropy T*S EENTRO = 0.13478030
eigenvalues EBANDS = -5265.30156025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48498723 eV
energy without entropy = -846.61976753 energy(sigma->0) = -846.52991400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.5530072E-02 (-0.5508501E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6785421 magnetization
Broyden mixing:
rms(total) = 0.56434E-01 rms(broyden)= 0.56072E-01
rms(prec ) = 0.70024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
2.5706 1.5416 1.0918 1.0918 1.0570 0.5949 0.4504 0.3143 0.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78038.55304621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67904220
PAW double counting = 82717.45637055 -82320.97976348
entropy T*S EENTRO = 0.13713500
eigenvalues EBANDS = -5254.95102990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47945716 eV
energy without entropy = -846.61659216 energy(sigma->0) = -846.52516883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.4150732E-02 (-0.2101979E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6778873 magnetization
Broyden mixing:
rms(total) = 0.29735E-01 rms(broyden)= 0.29491E-01
rms(prec ) = 0.40240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0377
2.5408 2.2984 1.0281 1.0281 0.9433 0.9433 0.4935 0.4935 0.3041 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78043.54659125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71988149
PAW double counting = 82688.69589686 -82292.20801692
entropy T*S EENTRO = 0.13907139
eigenvalues EBANDS = -5250.00738267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47530643 eV
energy without entropy = -846.61437782 energy(sigma->0) = -846.52166356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.1482253E-02 (-0.2658995E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6775155 magnetization
Broyden mixing:
rms(total) = 0.53902E-01 rms(broyden)= 0.53624E-01
rms(prec ) = 0.70279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
2.5805 2.2788 1.0830 1.0830 1.0248 1.0248 0.7141 0.4488 0.3349 0.3349
0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78056.09247828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80179790
PAW double counting = 82494.22924782 -82097.69783908
entropy T*S EENTRO = 0.14433755
eigenvalues EBANDS = -5237.59368925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47678868 eV
energy without entropy = -846.62112623 energy(sigma->0) = -846.52490120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3657738E-02 (-0.1979881E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6775386 magnetization
Broyden mixing:
rms(total) = 0.28021E-01 rms(broyden)= 0.27667E-01
rms(prec ) = 0.35220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0542
2.5733 2.5733 1.1688 1.1688 1.0809 1.0809 0.8434 0.6031 0.6031 0.3265
0.3265 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78063.29388692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83666014
PAW double counting = 82476.55103014 -82080.00677913
entropy T*S EENTRO = 0.14285483
eigenvalues EBANDS = -5230.43484467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47313094 eV
energy without entropy = -846.61598578 energy(sigma->0) = -846.52074922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1717899E-02 (-0.6266143E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6780315 magnetization
Broyden mixing:
rms(total) = 0.26982E-01 rms(broyden)= 0.26896E-01
rms(prec ) = 0.32623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0241
2.6290 2.6290 1.1694 1.1694 1.1125 1.1125 0.8195 0.6271 0.6271 0.4458
0.3299 0.3299 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78074.70536864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87696456
PAW double counting = 82430.46907762 -82033.90580164
entropy T*S EENTRO = 0.14524865
eigenvalues EBANDS = -5219.08680406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47484884 eV
energy without entropy = -846.62009749 energy(sigma->0) = -846.52326506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.9316712E-03 (-0.3422064E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6774029 magnetization
Broyden mixing:
rms(total) = 0.11787E-01 rms(broyden)= 0.11698E-01
rms(prec ) = 0.15526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0642
3.0119 2.6095 1.3085 1.3085 1.1433 1.1433 0.7906 0.7906 0.6433 0.5922
0.5922 0.3289 0.3289 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78079.95917845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89570292
PAW double counting = 82427.64212789 -82031.07570416
entropy T*S EENTRO = 0.14679790
eigenvalues EBANDS = -5213.85736130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47578051 eV
energy without entropy = -846.62257841 energy(sigma->0) = -846.52471315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3236493E-02 (-0.2068618E-03)
number of electron 560.0000451 magnetization
augmentation part 41.6773867 magnetization
Broyden mixing:
rms(total) = 0.15886E-01 rms(broyden)= 0.15769E-01
rms(prec ) = 0.20551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
3.5308 2.5934 2.0690 1.1179 1.1179 0.9605 0.9605 0.7968 0.7968 0.7552
0.5994 0.5994 0.3287 0.3287 0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78087.49658410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92288196
PAW double counting = 82426.83106838 -82030.25799440
entropy T*S EENTRO = 0.14799395
eigenvalues EBANDS = -5206.35821747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47901700 eV
energy without entropy = -846.62701095 energy(sigma->0) = -846.52834832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2736949E-02 (-0.1233281E-03)
number of electron 560.0000451 magnetization
augmentation part 41.6768346 magnetization
Broyden mixing:
rms(total) = 0.83643E-02 rms(broyden)= 0.82395E-02
rms(prec ) = 0.10305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
3.9238 2.6008 2.1749 1.1707 1.1707 1.0038 1.0038 0.9915 0.7344 0.7344
0.5964 0.5964 0.5361 0.3287 0.3287 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78093.22735598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93766395
PAW double counting = 82468.63588649 -82072.06693389
entropy T*S EENTRO = 0.14786320
eigenvalues EBANDS = -5200.64071239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48175395 eV
energy without entropy = -846.62961715 energy(sigma->0) = -846.53104169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1497966E-02 (-0.5732076E-04)
number of electron 560.0000451 magnetization
augmentation part 41.6764871 magnetization
Broyden mixing:
rms(total) = 0.92410E-02 rms(broyden)= 0.92293E-02
rms(prec ) = 0.10696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
4.6592 2.6195 2.0799 1.2749 1.2749 1.1231 1.1231 1.0691 0.8478 0.8478
0.6059 0.6059 0.5414 0.5414 0.3287 0.3287 0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78095.99161436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94639598
PAW double counting = 82477.97370377 -82081.40653951
entropy T*S EENTRO = 0.14866978
eigenvalues EBANDS = -5197.88570225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48325192 eV
energy without entropy = -846.63192170 energy(sigma->0) = -846.53280851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1750566E-02 (-0.3892986E-04)
number of electron 560.0000451 magnetization
augmentation part 41.6760319 magnetization
Broyden mixing:
rms(total) = 0.10548E-01 rms(broyden)= 0.10506E-01
rms(prec ) = 0.13390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
5.1825 2.6646 2.3937 1.2647 1.2647 1.3072 1.0147 1.0147 0.9046 0.9046
0.6632 0.6632 0.5751 0.5751 0.5267 0.3287 0.3287 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78098.54606854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95225572
PAW double counting = 82484.00866744 -82087.44442861
entropy T*S EENTRO = 0.14892790
eigenvalues EBANDS = -5195.33619107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48500248 eV
energy without entropy = -846.63393039 energy(sigma->0) = -846.53464512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.5322826E-03 (-0.3103583E-04)
number of electron 560.0000451 magnetization
augmentation part 41.6760413 magnetization
Broyden mixing:
rms(total) = 0.36916E-02 rms(broyden)= 0.36517E-02
rms(prec ) = 0.47990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
5.6409 2.7985 2.5570 1.4104 1.4104 1.2376 1.0534 0.9792 0.9792 0.7064
0.7064 0.7850 0.5897 0.5897 0.5688 0.5688 0.3287 0.3287 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78099.25262446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95013073
PAW double counting = 82491.03967501 -82094.47731439
entropy T*S EENTRO = 0.14836055
eigenvalues EBANDS = -5194.62559689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48553477 eV
energy without entropy = -846.63389532 energy(sigma->0) = -846.53498828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.4504860E-03 (-0.8707966E-05)
number of electron 560.0000451 magnetization
augmentation part 41.6762382 magnetization
Broyden mixing:
rms(total) = 0.18284E-02 rms(broyden)= 0.17681E-02
rms(prec ) = 0.21064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
6.4659 2.7195 2.5079 1.8426 1.3923 1.3923 1.0317 1.0317 0.9274 0.9274
0.8712 0.6847 0.6847 0.7172 0.5993 0.5993 0.5300 0.3287 0.3287 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78099.88440749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94771789
PAW double counting = 82496.47286901 -82099.91115468
entropy T*S EENTRO = 0.14818600
eigenvalues EBANDS = -5193.99103065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48598525 eV
energy without entropy = -846.63417125 energy(sigma->0) = -846.53538059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.2887217E-03 (-0.4512111E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6763082 magnetization
Broyden mixing:
rms(total) = 0.13550E-02 rms(broyden)= 0.13465E-02
rms(prec ) = 0.15868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
6.8933 2.8275 2.6247 2.2343 1.3521 1.3521 1.0998 1.0998 0.9095 0.9095
0.9493 0.7074 0.7074 0.6655 0.6655 0.6089 0.6089 0.5237 0.3287 0.3287
0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78100.17319931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94745880
PAW double counting = 82492.25300828 -82095.69079155
entropy T*S EENTRO = 0.14803911
eigenvalues EBANDS = -5193.70262396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48627398 eV
energy without entropy = -846.63431308 energy(sigma->0) = -846.53562034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1489197E-03 (-0.1251677E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6763375 magnetization
Broyden mixing:
rms(total) = 0.13628E-02 rms(broyden)= 0.13615E-02
rms(prec ) = 0.15921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
7.3442 3.1396 2.5061 2.5061 1.3571 1.3571 1.3148 0.9917 0.9917 0.9988
0.9539 0.7913 0.7913 0.7108 0.7108 0.5972 0.5972 0.6442 0.5290 0.3287
0.3287 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78100.30244153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94698820
PAW double counting = 82492.16681977 -82095.60452420
entropy T*S EENTRO = 0.14798174
eigenvalues EBANDS = -5193.57308155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48642289 eV
energy without entropy = -846.63440464 energy(sigma->0) = -846.53575014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8999009E-04 (-0.8473848E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6763059 magnetization
Broyden mixing:
rms(total) = 0.62199E-03 rms(broyden)= 0.61982E-03
rms(prec ) = 0.76097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
7.4408 3.3269 2.5132 2.5132 1.9320 1.3652 1.3652 1.0429 1.0429 0.9712
0.9712 0.8061 0.8061 0.6990 0.6990 0.7073 0.7073 0.6018 0.6018 0.3287
0.3287 0.5267 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78100.41889093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94713666
PAW double counting = 82491.86408409 -82095.30168353
entropy T*S EENTRO = 0.14800195
eigenvalues EBANDS = -5193.45699580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48651288 eV
energy without entropy = -846.63451484 energy(sigma->0) = -846.53584687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3113267E-04 (-0.4313208E-06)
number of electron 560.0000451 magnetization
augmentation part 41.6763029 magnetization
Broyden mixing:
rms(total) = 0.45252E-03 rms(broyden)= 0.45013E-03
rms(prec ) = 0.57414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
7.5699 3.4833 2.5404 2.5404 2.0527 1.4393 1.4393 1.0746 1.0746 1.0551
1.0551 0.8263 0.8263 0.7010 0.7010 0.7518 0.7518 0.6028 0.6028 0.3287
0.3287 0.3059 0.6564 0.5266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78100.45124791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94728434
PAW double counting = 82491.84301085 -82095.28053156
entropy T*S EENTRO = 0.14800170
eigenvalues EBANDS = -5193.42489611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48654402 eV
energy without entropy = -846.63454572 energy(sigma->0) = -846.53587792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1315265E-04 (-0.1615197E-06)
number of electron 560.0000451 magnetization
augmentation part 41.6763000 magnetization
Broyden mixing:
rms(total) = 0.21526E-03 rms(broyden)= 0.21323E-03
rms(prec ) = 0.25503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
7.7665 3.8287 2.4245 2.4245 2.3527 1.4045 1.4045 1.2134 1.2134 1.1901
0.9731 0.9136 0.9136 0.8386 0.8386 0.7026 0.7026 0.7384 0.7384 0.6024
0.6024 0.3287 0.3287 0.3059 0.5268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78100.45422628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94745573
PAW double counting = 82491.58995047 -82095.02749582
entropy T*S EENTRO = 0.14799425
eigenvalues EBANDS = -5193.42207019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48655717 eV
energy without entropy = -846.63455142 energy(sigma->0) = -846.53588859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.9305251E-05 (-0.8188289E-07)
number of electron 560.0000451 magnetization
augmentation part 41.6763000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46092.01466368
-Hartree energ DENC = -78100.45232474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94756005
PAW double counting = 82491.57458051 -82095.01220037
entropy T*S EENTRO = 0.14797041
eigenvalues EBANDS = -5193.42398701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48656648 eV
energy without entropy = -846.63453689 energy(sigma->0) = -846.53588995
--------------------------------------------------------------------------------------------------------
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 -90.1028 2 -90.1175 3 -90.1336 4 -89.9183 5 -89.9650
6 -90.1076 7 -90.2619 8 -90.0452 9 -90.0689 10 -89.6496
11 -89.9179 12 -90.2245 13 -90.1051 14 -90.0317 15 -90.2310
16 -90.0761 17 -90.9675 18 -89.9218 19 -90.2073 20 -90.0740
21 -90.2606 22 -90.0208 23 -89.9983 24 -90.5084 25 -89.9229
26 -90.3422 27 -90.0849 28 -91.0997 29 -90.6127 30 -90.4150
31 -90.2150 32 -75.4719 33 -76.0988 34 -75.9907 35 -76.0135
36 -76.4654 37 -75.9546 38 -75.9837 39 -75.6208 40 -75.9868
41 -76.1571 42 -76.0077 43 -75.7355 44 -75.9796 45 -76.2454
46 -75.9532 47 -76.4847 48 -75.4539 49 -75.9347 50 -75.9438
51 -75.8758 52 -76.4524 53 -76.0588 54 -76.0019 55 -76.1021
56 -75.9938 57 -76.1070 58 -76.0036 59 -76.1627 60 -75.9415
61 -75.9077 62 -76.3344 63 -75.4603 64 -76.2754 65 -75.9499
66 -76.7103 67 -76.4973 68 -76.2173 69 -75.9474 70 -76.3940
71 -76.0054 72 -76.2011 73 -75.9990 74 -76.3499 75 -76.0217
76 -76.5093 77 -76.0728 78 -76.1904 79 -75.4577 80 -75.8932
81 -75.9287 82 -76.3787 83 -76.5027 84 -75.9975 85 -75.9785
86 -76.7197 87 -76.0148 88 -76.3225 89 -76.0111 90 -76.2512
91 -75.9519 92 -75.9376 93 -75.9680 94 -75.8474 95 -76.2298
96 -76.2566 97 -76.1537 98 -76.1516 99 -75.7205 100 -75.7264
101 -76.0406 102 -38.9512 103 -40.6954 104 -38.9643 105 -40.6751
106 -38.9331 107 -40.7210 108 -38.9511 109 -40.7283 110 -40.2348
111 -40.2281 112 -40.4382 113 -40.0205 114 -39.8335 115 -40.0678
116 -40.2704 117 -40.1823
E-fermi : -2.3031 XC(G=0): -6.1305 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.6873 2.00000
3 -21.6321 2.00000
4 -21.5263 2.00000
5 -21.4947 2.00000
6 -21.3817 2.00000
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238 -3.4073 2.00000
239 -3.3867 2.00000
240 -3.3663 2.00000
241 -3.3604 2.00000
242 -3.3214 2.00000
243 -3.2945 2.00000
244 -3.2800 2.00000
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248 -3.1680 2.00000
249 -3.1589 2.00000
250 -3.1488 2.00000
251 -3.1244 2.00000
252 -3.1083 2.00000
253 -3.0794 2.00000
254 -3.0559 2.00000
255 -3.0306 2.00000
256 -3.0045 2.00001
257 -2.9938 2.00001
258 -2.9600 2.00003
259 -2.9588 2.00004
260 -2.9429 2.00006
261 -2.9390 2.00007
262 -2.8999 2.00020
263 -2.8820 2.00033
264 -2.8575 2.00063
265 -2.8520 2.00073
266 -2.7914 2.00300
267 -2.7503 2.00694
268 -2.7323 2.00970
269 -2.6946 2.01830
270 -2.6622 2.02922
271 -2.6599 2.03009
272 -2.5954 2.05863
273 -2.5472 2.07091
274 -2.5360 2.06971
275 -2.5003 2.04723
276 -2.4798 2.01698
277 -2.4559 1.96075
278 -2.4409 1.91217
279 -2.4042 1.74631
280 -2.3934 1.68466
281 2.6914 -0.00000
282 3.1157 0.00000
283 3.6564 0.00000
284 4.0551 0.00000
285 4.3730 0.00000
286 4.3947 0.00000
287 4.5063 0.00000
288 4.5859 0.00000
289 4.6752 0.00000
290 4.8494 0.00000
291 4.9686 0.00000
292 5.0646 0.00000
293 5.1074 0.00000
294 5.2902 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 483.59719 483.59719 483.59719
Ewald 57517.07226 57543.97121-68969.21754 12.32887 294.02705 -177.78811
Hartree 67633.90680 67303.93678-56837.36205 31.14380 287.76687 -65.35951
E(xc) -2611.28571 -2609.37925 -2610.96609 0.83554 -0.12537 -0.41894
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.2518770 -25.4113322 -40.7434015 7.3421559 0.4589808 2.0320857
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.917E+02 -.802E+02 0.506E+02 -.206E-12 0.881E-12 0.131E-11 0.918E+02 0.802E+02 -.506E+02 0.253E-02 -.165E-02 0.220E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.042410 0.028986 0.022976
3.58959 1.21708 7.20073 -0.064556 -0.051236 0.023884
2.95681 0.87649 14.28153 -0.014706 -0.073465 -0.089384
0.92656 3.88259 3.51145 -0.026583 -0.002052 0.084460
0.85831 3.73111 10.84176 -0.203545 0.310668 -0.650127
3.37277 3.62283 5.36114 0.017794 0.009555 0.071202
3.32935 3.41454 12.57844 -0.074134 -0.028598 0.165588
1.20356 6.15965 8.95365 -0.046691 -0.136208 0.103974
3.64701 6.09212 7.18926 0.028944 0.016438 0.111285
3.08274 5.82167 14.38581 -0.116589 -0.049119 -0.008411
1.05408 8.74028 3.43899 0.014179 0.001359 0.094300
0.80825 8.54511 10.86511 0.213523 -0.070836 -0.056866
3.45220 8.50379 5.35799 -0.002446 -0.043410 0.091838
3.31418 8.20213 12.61896 -0.051239 0.053643 0.017680
6.03615 1.69686 9.06506 0.068317 -0.096847 -0.228056
8.42030 0.97298 7.22532 0.073226 0.000107 -0.003360
7.89992 1.20470 14.46412 0.027257 -0.014506 -0.004493
5.76205 3.60490 3.48479 0.011968 0.021439 0.080768
5.79472 4.14746 10.80471 -0.165622 0.887972 -0.308465
8.20043 3.39586 5.38124 0.033977 -0.001318 0.098142
8.11443 3.44903 12.56079 -0.040236 -0.022507 0.003869
6.10805 6.62384 9.02796 -0.048648 -0.063646 0.105184
8.48264 5.90085 7.15209 -0.005523 0.032616 0.088124
7.92119 6.41502 15.31494 -0.064116 -0.068391 -0.030503
5.83325 8.48218 3.46283 0.000105 0.014940 0.088038
5.69748 9.02149 10.85720 0.348618 -0.663915 0.509118
8.29882 8.29484 5.30974 0.011250 -0.015828 0.127921
8.13458 8.34097 12.77998 -0.007051 0.026855 -0.041260
9.38968 3.78852 15.24299 -0.019709 -0.033607 0.060500
5.27166 2.17095 15.29298 0.000518 0.057533 0.076560
5.92518 4.82760 16.88801 0.169708 -0.108878 -0.112010
0.64439 0.17696 2.42622 -0.010701 -0.009094 -0.033170
0.74100 0.30869 10.27768 -0.115048 0.015549 -0.087415
2.88448 2.37469 6.29324 -0.004777 0.040927 -0.020379
2.96722 1.84295 12.95484 0.007104 0.014096 -0.042812
1.45151 2.64674 2.52576 0.006249 0.007345 -0.042326
1.46876 2.72366 9.72716 -0.023983 -0.084900 -0.035279
4.02164 4.79926 6.28100 0.009653 -0.110104 -0.059768
3.44582 4.30688 13.93995 -0.022788 0.036285 0.014254
4.47974 3.03892 4.31776 0.055598 -0.021866 -0.050748
4.31661 3.68215 11.26569 -0.453615 -0.653225 1.221416
2.11706 4.27240 4.55941 -0.071264 0.018391 -0.054426
1.87603 3.96072 12.04947 0.008052 -0.015391 -0.012341
2.55190 0.71329 8.35220 0.040066 0.001317 -0.026303
1.46534 0.72206 14.92674 0.013983 -0.013784 -0.016413
0.08341 1.43866 7.87971 -0.019824 0.026931 -0.036863
8.73384 2.25594 15.42139 0.022689 0.082829 -0.009937
0.44175 5.09899 2.57529 0.004947 -0.002448 -0.019477
0.63773 5.16482 10.10864 -0.232620 0.109923 -0.332799
2.95125 7.26048 6.28911 -0.023493 0.083514 -0.068748
3.63519 6.71187 13.13284 -0.046234 -0.012856 -0.071666
1.56248 7.45987 2.50371 0.002263 -0.013004 -0.034704
1.35048 7.61258 9.66019 -0.030170 0.088033 0.052261
4.05657 9.69745 6.29069 0.017438 -0.061783 -0.042655
3.63822 9.20849 13.85758 -0.042023 0.022495 0.030068
4.59099 7.91576 4.35308 0.061611 0.007986 -0.044142
4.23281 8.50859 11.33557 0.394625 0.247151 -0.516955
2.22236 9.13945 4.50719 -0.068587 0.020658 -0.056455
1.76437 8.45040 12.17950 0.028435 0.046574 0.021484
2.64685 5.65476 8.40204 0.024755 0.019908 -0.054172
0.22681 6.28753 7.66557 0.006124 0.043570 -0.053200
9.01942 5.27979 15.89446 0.114111 0.036770 -0.036369
5.38392 9.65427 2.45359 0.028513 -0.019170 -0.029076
5.55520 0.81078 10.34841 0.079120 -0.040025 0.244523
7.91224 1.92803 6.01403 -0.024496 0.063748 -0.028370
7.61188 1.95859 13.03126 -0.014956 0.014716 0.015406
6.28554 2.33641 2.54176 -0.006948 -0.006020 -0.034191
6.36658 3.19261 9.61539 0.055841 -0.044088 0.204994
8.51294 4.36385 6.64820 -0.007416 -0.108728 -0.089114
8.93142 4.18797 13.73042 -0.005410 0.038845 0.016793
9.44878 3.23774 4.36018 0.093946 -0.017063 -0.078108
9.16950 3.21020 11.41731 1.144640 -0.308080 -1.798899
6.92645 3.97821 4.56292 -0.072190 0.021503 -0.051962
6.82764 4.26126 12.05744 0.011198 0.002159 0.005762
7.34095 0.97883 8.43504 -0.104247 0.033827 0.069458
6.48976 1.02499 15.29748 0.036787 -0.112237 -0.008797
4.89956 1.84076 7.92183 0.040216 0.017376 0.055890
3.83250 1.45745 15.53810 -0.069630 0.017413 0.010479
5.34721 4.79373 2.48188 0.013988 0.008871 -0.047580
5.67529 5.67096 10.26805 -0.193387 0.017632 -0.310261
7.99725 6.80777 5.89551 -0.019706 0.074697 -0.068917
8.02707 7.00285 13.75724 0.007532 0.025226 -0.006784
6.32564 7.19929 2.52386 0.009264 0.001407 -0.031496
6.26555 8.12359 9.63228 -0.017623 0.114127 -0.059342
8.61515 9.23336 6.60173 0.005208 -0.073546 -0.061620
8.59370 9.53669 13.92575 -0.043773 0.032801 0.015915
9.54610 8.16156 4.28925 0.094815 -0.005522 -0.074694
9.07397 8.10290 11.39116 -0.985952 0.236004 2.035382
7.02883 8.89158 4.49465 -0.086750 0.052608 -0.077703
6.70023 8.84977 12.16890 0.067787 -0.015538 0.053644
7.51065 6.08997 8.43386 -0.004832 -0.016149 -0.025426
6.49378 5.65936 15.57028 -0.045648 -0.012228 0.082672
5.01577 6.66898 7.83504 -0.032372 0.014371 -0.079988
3.91222 6.00059 15.76973 0.165948 -0.245505 -0.458917
5.39450 3.36328 16.36835 0.071142 0.101418 0.099548
5.28323 2.69722 13.72869 -0.059580 0.044485 -0.022641
8.12173 7.63572 16.39190 0.075126 0.061464 0.059255
1.17273 3.57547 15.74976 0.024533 0.015274 -0.001446
1.53831 6.32594 14.59703 -0.004520 -0.033085 -0.029293
7.17996 4.40379 17.89543 0.018449 -0.045173 -0.017724
4.90794 5.64272 17.92183 0.101514 -0.101982 0.073210
0.95210 1.12076 2.52247 -0.001258 -0.004205 0.005003
1.89314 2.93082 1.70904 0.006481 -0.012128 0.018650
0.88183 5.99330 2.57623 -0.000962 -0.008147 0.010471
1.99364 7.70856 1.66965 0.000806 -0.009721 0.034130
5.71907 0.84666 2.54068 0.000801 -0.013598 -0.012729
6.66177 2.60193 1.68657 0.001290 -0.006301 0.023516
5.72170 5.71592 2.54705 0.005168 -0.006958 0.007774
6.71525 7.45201 1.67072 0.007371 -0.012609 0.030475
5.96801 2.24835 13.18335 0.009766 0.020104 -0.001482
0.79144 0.16234 14.49278 -0.020542 0.006172 0.006215
7.50426 8.38087 16.30307 0.020463 0.059346 0.047052
1.43053 2.62960 15.77754 -0.007945 0.042455 -0.000506
1.06062 6.01578 15.39125 0.012365 0.023801 -0.056345
7.89555 5.05330 17.97974 0.116698 0.000248 -0.010212
5.23285 5.57790 18.83657 0.029210 -0.042944 -0.013721
3.60657 6.49430 16.53188 -0.204003 0.269110 0.388694
-----------------------------------------------------------------------------------
total drift: 0.044936 -0.023917 0.084581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4865664756 eV
energy without entropy= -846.6345368865 energy(sigma->0) = -846.53588995
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.993 0.508 2.131
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.158
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 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.460 2.014
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.904
29 0.622 0.954 0.472 2.048
30 0.624 0.973 0.494 2.091
31 0.616 0.933 0.457 2.006
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 2.999 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
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 2.993 0.006 4.238
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 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.953 0.006 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.007 4.201
77 1.231 3.006 0.005 4.241
78 1.243 2.974 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 2.962 0.004 4.195
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 2.954 0.005 4.197
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.970 0.006 4.215
93 1.230 3.008 0.005 4.243
94 1.239 2.993 0.010 4.242
95 1.227 2.999 0.004 4.231
96 1.246 2.978 0.011 4.235
97 1.244 2.955 0.011 4.210
98 1.246 2.956 0.011 4.213
99 1.244 2.959 0.010 4.214
100 1.245 2.951 0.011 4.207
101 1.248 2.944 0.011 4.203
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 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.14 239.31 16.11 363.55
total amount of memory used by VASP MPI-rank0 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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): 1068.152
User time (sec): 852.077
System time (sec): 216.076
Elapsed time (sec): 1068.966
Maximum memory used (kb): 953756.
Average memory used (kb): N/A
Minor page faults: 319039
Major page faults: 0
Voluntary context switches: 26047