./iterations/neb0_image08_iter26_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 04:09:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.64 78 1.64 35 1.65
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.351 0.538- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.598 0.616- 94 1.62 39 1.63 99 1.63 51 1.65
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.62 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 0.812 0.122 0.617- 66 1.65 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 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.656 0.653- 92 1.63 97 1.64 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.221 0.653- 95 1.60 78 1.62 96 1.65 76 1.68
31 0.607 0.496 0.720- 95 1.65 100 1.65 92 1.65 101 1.68
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 0.553- 3 1.65 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.356 0.442 0.596- 10 1.63 7 1.64
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.515- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.64
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.689 0.562- 14 1.62 10 1.65
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 0.592- 3 1.62 14 1.62
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.866 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 0.928 0.543 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.149 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 0.827 0.718 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.885 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 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.578 0.663- 24 1.63 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.617 0.676- 117 0.99 10 1.62
95 0.556 0.344 0.698- 30 1.60 31 1.65
96 0.543 0.274 0.586- 110 0.99 30 1.65
97 0.831 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.649 0.623- 114 0.98 10 1.63
100 0.733 0.452 0.763- 115 0.97 31 1.65
101 0.506 0.583 0.765- 116 1.00 31 1.68
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.99
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.657- 99 0.98
115 0.810 0.514 0.768- 100 0.97
116 0.535 0.573 0.806- 101 1.00
117 0.369 0.674 0.708- 94 0.99
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
0.304319740 0.089171150 0.609353840
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342572650 0.351186060 0.537757810
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318780240 0.598181040 0.616129660
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340690320 0.841249230 0.538681950
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812096510 0.122100710 0.616898600
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832983090 0.353675290 0.536150760
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.811644190 0.656244340 0.652912040
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835766950 0.855959450 0.545220990
0.964669570 0.388398060 0.650639200
0.543373330 0.220906230 0.653068230
0.607049240 0.496411610 0.719718290
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305416140 0.189578690 0.552812090
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355614840 0.442233930 0.596296590
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193413820 0.406606250 0.514501070
0.261885800 0.073200270 0.356510000
0.151034260 0.073952320 0.637066840
0.008559350 0.147641230 0.336342060
0.895985060 0.231451350 0.658001000
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.376243650 0.688903460 0.561540350
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372874480 0.943414250 0.591794690
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.182184520 0.866461360 0.519734480
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.928313550 0.543031220 0.677945910
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782205760 0.200341430 0.555885980
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916492790 0.429710930 0.586175430
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701070460 0.437018350 0.514620800
0.753356380 0.100451130 0.360046030
0.666584950 0.099772450 0.651791030
0.502812360 0.188906410 0.338139770
0.395338800 0.148524360 0.663058400
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826794130 0.717843750 0.586879030
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885466710 0.978723610 0.593554120
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688535940 0.908249240 0.519378500
0.770772090 0.624976230 0.359995680
0.665657350 0.578172200 0.662876320
0.514737690 0.684396840 0.334435130
0.400993470 0.617264940 0.675605390
0.555724940 0.343792930 0.698243190
0.543204750 0.274483800 0.586203610
0.830849680 0.780866090 0.699072820
0.120929310 0.365378820 0.672361930
0.159995150 0.649332060 0.623245310
0.732511000 0.451628740 0.763195660
0.505999540 0.582511890 0.765478610
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
0.613835310 0.230822490 0.562178900
0.081247620 0.016810000 0.618615780
0.769520780 0.859039630 0.695234180
0.146927720 0.268188240 0.673411230
0.110084740 0.616275020 0.656728720
0.809528330 0.514146890 0.767649070
0.534834830 0.573488120 0.806366800
0.369220920 0.674496870 0.707657870
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
0.30431974 0.08917115 0.60935384
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34257265 0.35118606 0.53775781
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31878024 0.59818104 0.61612966
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34069032 0.84124923 0.53868195
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81209651 0.12210071 0.61689860
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83298309 0.35367529 0.53615076
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81164419 0.65624434 0.65291204
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83576695 0.85595945 0.54522099
0.96466957 0.38839806 0.65063920
0.54337333 0.22090623 0.65306823
0.60704924 0.49641161 0.71971829
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30541614 0.18957869 0.55281209
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35561484 0.44223393 0.59629659
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19341382 0.40660625 0.51450107
0.26188580 0.07320027 0.35651000
0.15103426 0.07395232 0.63706684
0.00855935 0.14764123 0.33634206
0.89598506 0.23145135 0.65800100
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37624365 0.68890346 0.56154035
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37287448 0.94341425 0.59179469
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18218452 0.86646136 0.51973448
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92831355 0.54303122 0.67794591
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78220576 0.20034143 0.55588598
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91649279 0.42971093 0.58617543
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70107046 0.43701835 0.51462080
0.75335638 0.10045113 0.36004603
0.66658495 0.09977245 0.65179103
0.50281236 0.18890641 0.33813977
0.39533880 0.14852436 0.66305840
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82679413 0.71784375 0.58687903
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88546671 0.97872361 0.59355412
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68853594 0.90824924 0.51937850
0.77077209 0.62497623 0.35999568
0.66565735 0.57817220 0.66287632
0.51473769 0.68439684 0.33443513
0.40099347 0.61726494 0.67560539
0.55572494 0.34379293 0.69824319
0.54320475 0.27448380 0.58620361
0.83084968 0.78086609 0.69907282
0.12092931 0.36537882 0.67236193
0.15999515 0.64933206 0.62324531
0.73251100 0.45162874 0.76319566
0.50599954 0.58251189 0.76547861
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
0.61383531 0.23082249 0.56217890
0.08124762 0.01681000 0.61861578
0.76952078 0.85903963 0.69523418
0.14692772 0.26818824 0.67341123
0.11008474 0.61627502 0.65672872
0.80952833 0.51414689 0.76764907
0.53483483 0.57348812 0.80636680
0.36922092 0.67449687 0.70765787
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96538893 0.86891222 14.27574677
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33813752 3.42206935 12.59841789
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10629667 5.82886747 14.43448851
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31979550 8.19740170 12.62006835
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91332826 1.18978839 14.45250299
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11685378 3.44632520 12.56076844
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.90892071 6.39465485 15.29621434
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14398061 8.34074279 12.77326288
9.40004898 3.78467498 15.24296697
5.29480361 2.15258100 15.29987351
5.91528205 4.83719358 16.86132979
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97607260 1.84731542 12.95110474
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46522480 4.30926893 13.96984570
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88468615 3.96210141 12.05356643
2.55189904 0.71328685 8.35220220
1.47172616 0.72061507 14.92499807
0.08340505 1.43866339 7.87971415
8.73076514 2.25533602 15.41543687
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66623852 6.71289576 13.15558763
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63340825 9.19293034 13.86437662
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77526426 8.44307676 12.17617308
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.04578429 5.29146998 15.88269984
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62206323 1.95219100 13.02311886
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93059902 4.18724081 13.73273040
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83145490 4.25844665 12.05637142
7.34094564 0.97882796 8.43504318
6.49541706 0.97221468 15.26995168
4.89956454 1.84076451 7.92183033
3.85230778 1.44726889 15.53392002
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05654658 6.99489921 13.74921411
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62827097 9.53699605 13.90559599
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70931453 8.85027123 12.16783330
7.51064989 6.08996838 8.43386359
6.48637823 5.63389493 15.52965430
5.01576877 6.66898182 7.83503921
3.90740869 6.01482710 15.82786688
5.41516165 3.35002832 16.35821802
5.29316091 2.67465798 13.73339059
8.09606515 7.60900906 16.37765432
1.17837389 3.56036814 15.75188014
1.55904394 6.32729938 14.60119168
7.13782159 4.40081496 17.87990370
4.93062144 5.67618226 17.93338792
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
5.98140769 2.24920821 13.17054737
0.79170281 0.16380202 14.49273254
7.49845673 8.37075705 16.28772389
1.43171072 2.61331203 15.77646280
1.07270093 6.00518100 15.38563030
7.88830310 5.01001182 17.98423676
5.21160173 5.58825176 18.89130335
3.59780680 6.57251334 16.57878213
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4234862E+04 (-0.2385950E+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 = 46094.63604946
-Hartree energ DENC = -76205.61558990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76724899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01003103
eigenvalues EBANDS = -1926.99532146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.86233452 eV
energy without entropy = 4234.85230349 energy(sigma->0) = 4234.85899084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662740E+04 (-0.4563481E+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 = 46094.63604946
-Hartree energ DENC = -76205.61558990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76724899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01122413
eigenvalues EBANDS = -6589.73622351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.87737443 eV
energy without entropy = -427.88859856 energy(sigma->0) = -427.88111580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147836E+03 (-0.5125462E+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 = 46094.63604946
-Hartree energ DENC = -76205.61558990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76724899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07145657
eigenvalues EBANDS = -7104.58010039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.66101887 eV
energy without entropy = -942.73247544 energy(sigma->0) = -942.68483773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1230375E+02 (-0.1225862E+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 = 46094.63604946
-Hartree energ DENC = -76205.61558990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76724899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07738027
eigenvalues EBANDS = -7116.88977641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.96477119 eV
energy without entropy = -955.04215146 energy(sigma->0) = -954.99056461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3943814E+00 (-0.3938736E+00)
number of electron 560.0000412 magnetization
augmentation part 51.8745350 magnetization
Broyden mixing:
rms(total) = 0.81153E+01 rms(broyden)= 0.81097E+01
rms(prec ) = 0.84276E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -76205.61558990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76724899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07549880
eigenvalues EBANDS = -7117.28227632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35915257 eV
energy without entropy = -955.43465137 energy(sigma->0) = -955.38431884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080264E+03 (-0.4706582E+02)
number of electron 560.0000344 magnetization
augmentation part 42.2317248 magnetization
Broyden mixing:
rms(total) = 0.37576E+01 rms(broyden)= 0.37553E+01
rms(prec ) = 0.37910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -77529.65973516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.55802619
PAW double counting = 45856.19484031 -45459.54129487
entropy T*S EENTRO = 0.11665613
eigenvalues EBANDS = -5745.35446411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.33275106 eV
energy without entropy = -847.44940719 energy(sigma->0) = -847.37163643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4634930E+00 (-0.1486571E+01)
number of electron 560.0000343 magnetization
augmentation part 41.5492038 magnetization
Broyden mixing:
rms(total) = 0.14648E+01 rms(broyden)= 0.14646E+01
rms(prec ) = 0.14935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.2786 1.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -77747.13043892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.63925355
PAW double counting = 65409.18778182 -65012.20422104
entropy T*S EENTRO = 0.01984263
eigenvalues EBANDS = -5538.73469655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86925805 eV
energy without entropy = -846.88910069 energy(sigma->0) = -846.87587226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3785128E+00 (-0.9703428E-01)
number of electron 560.0000346 magnetization
augmentation part 41.7577238 magnetization
Broyden mixing:
rms(total) = 0.59930E+00 rms(broyden)= 0.59925E+00
rms(prec ) = 0.61954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
1.0864 1.0864 2.4787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -77855.22583393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.62720070
PAW double counting = 75499.69387366 -75102.73754155
entropy T*S EENTRO = 0.05159891
eigenvalues EBANDS = -5434.25326356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49074530 eV
energy without entropy = -846.54234421 energy(sigma->0) = -846.50794494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) : 0.2014167E-01 (-0.7084287E-01)
number of electron 560.0000344 magnetization
augmentation part 41.6991483 magnetization
Broyden mixing:
rms(total) = 0.16577E+00 rms(broyden)= 0.16540E+00
rms(prec ) = 0.18172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
2.4948 1.0999 1.0999 0.5964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -77998.29051978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.39025537
PAW double counting = 83196.68045919 -82800.27528443
entropy T*S EENTRO = 0.04186802
eigenvalues EBANDS = -5296.37060245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47060363 eV
energy without entropy = -846.51247165 energy(sigma->0) = -846.48455964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.6314869E-01 (-0.1718440E-01)
number of electron 560.0000344 magnetization
augmentation part 41.6705274 magnetization
Broyden mixing:
rms(total) = 0.14490E+00 rms(broyden)= 0.14477E+00
rms(prec ) = 0.16093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
2.5166 1.1058 1.1058 0.6591 0.6591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78009.56122223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73591903
PAW double counting = 83067.14248970 -82670.73982591
entropy T*S EENTRO = 0.09696812
eigenvalues EBANDS = -5285.43500410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40745494 eV
energy without entropy = -846.50442306 energy(sigma->0) = -846.43977765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.2468241E-01 (-0.8371473E-02)
number of electron 560.0000343 magnetization
augmentation part 41.6725185 magnetization
Broyden mixing:
rms(total) = 0.12391E+00 rms(broyden)= 0.12337E+00
rms(prec ) = 0.14608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.5372 1.1143 1.1143 0.7291 0.7291 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78014.83557942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86195930
PAW double counting = 82995.95322429 -82599.50843833
entropy T*S EENTRO = 0.11679143
eigenvalues EBANDS = -5280.32395025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38277254 eV
energy without entropy = -846.49956396 energy(sigma->0) = -846.42170301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.1459489E-01 (-0.1334973E-01)
number of electron 560.0000343 magnetization
augmentation part 41.6679419 magnetization
Broyden mixing:
rms(total) = 0.88725E-01 rms(broyden)= 0.87931E-01
rms(prec ) = 0.10533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1105
2.5407 1.3411 1.0649 0.8771 0.8540 0.8540 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78023.57198308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97549603
PAW double counting = 82947.09957611 -82550.63531937
entropy T*S EENTRO = 0.12359326
eigenvalues EBANDS = -5271.71276105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36817765 eV
energy without entropy = -846.49177091 energy(sigma->0) = -846.40937540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.6333945E-02 (-0.2424088E-02)
number of electron 560.0000345 magnetization
augmentation part 41.6601411 magnetization
Broyden mixing:
rms(total) = 0.98985E-01 rms(broyden)= 0.98389E-01
rms(prec ) = 0.11710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
2.5325 1.7865 1.0369 1.0369 0.7901 0.7901 0.4428 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78038.58373588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19423350
PAW double counting = 82647.33033220 -82250.81437249
entropy T*S EENTRO = 0.12619054
eigenvalues EBANDS = -5256.96771203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36184371 eV
energy without entropy = -846.48803425 energy(sigma->0) = -846.40390722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4011
total energy-change (2. order) : 0.3901289E-02 (-0.1460179E-02)
number of electron 560.0000343 magnetization
augmentation part 41.6550094 magnetization
Broyden mixing:
rms(total) = 0.63998E-01 rms(broyden)= 0.63027E-01
rms(prec ) = 0.77028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0650
2.5413 2.0934 0.7733 0.7733 1.0319 1.0319 0.7719 0.2840 0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78050.69233924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29875282
PAW double counting = 82489.12205775 -82092.58411064
entropy T*S EENTRO = 0.13551061
eigenvalues EBANDS = -5244.99103417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35794242 eV
energy without entropy = -846.49345303 energy(sigma->0) = -846.40311262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7802454E-02 (-0.1770087E-02)
number of electron 560.0000343 magnetization
augmentation part 41.6567969 magnetization
Broyden mixing:
rms(total) = 0.34564E-01 rms(broyden)= 0.34503E-01
rms(prec ) = 0.43334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0448
2.5755 2.2348 1.0496 1.0496 0.8661 0.7745 0.7745 0.4207 0.4207 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78062.04920753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35810358
PAW double counting = 82339.75109406 -81943.16482763
entropy T*S EENTRO = 0.13701626
eigenvalues EBANDS = -5233.73553917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35013996 eV
energy without entropy = -846.48715623 energy(sigma->0) = -846.39581205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1420057E-02 (-0.9543829E-03)
number of electron 560.0000343 magnetization
augmentation part 41.6607998 magnetization
Broyden mixing:
rms(total) = 0.20836E-01 rms(broyden)= 0.20712E-01
rms(prec ) = 0.30028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
2.5604 2.5604 1.0754 1.0754 0.9134 0.9134 0.7422 0.7422 0.4723 0.3113
0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78069.98675071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38981561
PAW double counting = 82291.12741287 -81894.51634860
entropy T*S EENTRO = 0.13712690
eigenvalues EBANDS = -5225.85319642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34871991 eV
energy without entropy = -846.48584681 energy(sigma->0) = -846.39442888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.2954982E-03 (-0.2400557E-03)
number of electron 560.0000343 magnetization
augmentation part 41.6610135 magnetization
Broyden mixing:
rms(total) = 0.13465E-01 rms(broyden)= 0.13438E-01
rms(prec ) = 0.19936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
2.7029 2.6134 1.4597 1.0857 1.0857 1.0776 0.7406 0.7406 0.6160 0.4728
0.3563 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78081.16219459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43803171
PAW double counting = 82238.82200633 -81842.19359224
entropy T*S EENTRO = 0.13916064
eigenvalues EBANDS = -5214.74564772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34901541 eV
energy without entropy = -846.48817605 energy(sigma->0) = -846.39540229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2635832E-02 (-0.2148606E-03)
number of electron 560.0000343 magnetization
augmentation part 41.6602036 magnetization
Broyden mixing:
rms(total) = 0.86006E-02 rms(broyden)= 0.85649E-02
rms(prec ) = 0.12943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
3.1631 2.5726 1.7952 1.0856 1.0856 1.0780 0.7513 0.7513 0.7049 0.7049
0.4682 0.3473 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78092.47360058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48375210
PAW double counting = 82258.24097945 -81861.60955834
entropy T*S EENTRO = 0.14026478
eigenvalues EBANDS = -5203.48670911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35165124 eV
energy without entropy = -846.49191602 energy(sigma->0) = -846.39840616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3026865E-02 (-0.1584018E-03)
number of electron 560.0000343 magnetization
augmentation part 41.6592153 magnetization
Broyden mixing:
rms(total) = 0.67223E-02 rms(broyden)= 0.66851E-02
rms(prec ) = 0.93418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
3.6898 2.5968 1.8238 1.3806 1.1303 1.1303 0.7497 0.7497 0.8063 0.8063
0.5041 0.4679 0.3505 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78100.35832312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51227937
PAW double counting = 82267.82651577 -81871.19369098
entropy T*S EENTRO = 0.14177383
eigenvalues EBANDS = -5195.63645343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35467810 eV
energy without entropy = -846.49645193 energy(sigma->0) = -846.40193605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2944383E-02 (-0.6541409E-04)
number of electron 560.0000343 magnetization
augmentation part 41.6588439 magnetization
Broyden mixing:
rms(total) = 0.61240E-02 rms(broyden)= 0.61043E-02
rms(prec ) = 0.78557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
4.2228 2.6268 2.3219 1.0999 1.0999 1.0169 0.9896 0.9896 0.7458 0.7458
0.5824 0.5824 0.4645 0.3504 0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78105.57688774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52491795
PAW double counting = 82280.81750462 -81884.18552566
entropy T*S EENTRO = 0.14226729
eigenvalues EBANDS = -5190.43311940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35762249 eV
energy without entropy = -846.49988978 energy(sigma->0) = -846.40504492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2050907E-02 (-0.3812470E-04)
number of electron 560.0000343 magnetization
augmentation part 41.6586224 magnetization
Broyden mixing:
rms(total) = 0.64212E-02 rms(broyden)= 0.64043E-02
rms(prec ) = 0.79034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
4.7945 2.5507 2.5116 1.4310 1.4310 0.7476 0.7476 1.0519 1.0519 0.8904
0.8904 0.2948 0.3500 0.4723 0.5437 0.5437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78108.72167159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52959938
PAW double counting = 82305.75914051 -81909.13007718
entropy T*S EENTRO = 0.14188279
eigenvalues EBANDS = -5187.29176774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35967339 eV
energy without entropy = -846.50155618 energy(sigma->0) = -846.40696765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1281591E-02 (-0.1378876E-04)
number of electron 560.0000343 magnetization
augmentation part 41.6589317 magnetization
Broyden mixing:
rms(total) = 0.35085E-02 rms(broyden)= 0.35007E-02
rms(prec ) = 0.42500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
5.7923 2.6146 2.5470 1.8412 1.2820 0.7469 0.7469 1.0920 1.0920 0.9160
0.9160 0.2948 0.3500 0.6070 0.6070 0.4690 0.5773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78110.72444088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53034718
PAW double counting = 82310.83811378 -81914.20892576
entropy T*S EENTRO = 0.14212812
eigenvalues EBANDS = -5185.29139788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36095498 eV
energy without entropy = -846.50308310 energy(sigma->0) = -846.40833102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.7539118E-03 (-0.5973316E-05)
number of electron 560.0000343 magnetization
augmentation part 41.6588231 magnetization
Broyden mixing:
rms(total) = 0.33019E-02 rms(broyden)= 0.32952E-02
rms(prec ) = 0.38843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
6.3435 2.6780 2.6238 2.0833 1.1208 1.1208 1.1203 1.1203 0.7476 0.7476
1.0080 0.7569 0.7569 0.2948 0.3500 0.5484 0.5484 0.4658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78111.67082621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53017404
PAW double counting = 82310.93149159 -81914.30283206
entropy T*S EENTRO = 0.14207317
eigenvalues EBANDS = -5184.34500987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36170889 eV
energy without entropy = -846.50378206 energy(sigma->0) = -846.40906662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3347399E-03 (-0.6679076E-05)
number of electron 560.0000343 magnetization
augmentation part 41.6586747 magnetization
Broyden mixing:
rms(total) = 0.15511E-02 rms(broyden)= 0.15065E-02
rms(prec ) = 0.18350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
6.8419 2.9384 2.5515 1.8955 1.8955 0.7473 0.7473 1.1591 1.0662 0.9359
0.9359 0.9045 0.9045 0.2948 0.3500 0.6474 0.4692 0.5480 0.5480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78112.01780973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53011021
PAW double counting = 82310.13233791 -81913.50395521
entropy T*S EENTRO = 0.14225948
eigenvalues EBANDS = -5183.99820676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36204363 eV
energy without entropy = -846.50430312 energy(sigma->0) = -846.40946346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2189482E-03 (-0.1841078E-05)
number of electron 560.0000343 magnetization
augmentation part 41.6586181 magnetization
Broyden mixing:
rms(total) = 0.14625E-02 rms(broyden)= 0.14585E-02
rms(prec ) = 0.17078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4208
7.2457 3.1904 2.5668 2.0697 2.0697 1.0776 1.0776 1.1078 1.1078 0.7475
0.7475 0.8859 0.8859 0.7558 0.6836 0.2948 0.3500 0.4675 0.5425 0.5425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78112.16347860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52965249
PAW double counting = 82309.91533944 -81913.28698150
entropy T*S EENTRO = 0.14214935
eigenvalues EBANDS = -5183.85216422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36226258 eV
energy without entropy = -846.50441193 energy(sigma->0) = -846.40964570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1207660E-03 (-0.1099349E-05)
number of electron 560.0000343 magnetization
augmentation part 41.6586821 magnetization
Broyden mixing:
rms(total) = 0.45615E-03 rms(broyden)= 0.44325E-03
rms(prec ) = 0.55784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
7.5846 3.2446 2.4862 2.4862 1.8146 1.2880 1.2880 0.7475 0.7475 1.0767
1.0767 0.9856 0.9856 0.9369 0.7197 0.7197 0.2948 0.3500 0.4677 0.5426
0.5426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78112.23008075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52899703
PAW double counting = 82309.09342864 -81912.46480943
entropy T*S EENTRO = 0.14202301
eigenvalues EBANDS = -5183.78516231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36238335 eV
energy without entropy = -846.50440636 energy(sigma->0) = -846.40972435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5210238E-04 (-0.7362914E-06)
number of electron 560.0000343 magnetization
augmentation part 41.6586931 magnetization
Broyden mixing:
rms(total) = 0.46976E-03 rms(broyden)= 0.46675E-03
rms(prec ) = 0.53445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
7.6029 3.5355 2.5167 2.5167 2.1060 0.7475 0.7475 1.1078 1.1078 0.9950
0.9950 0.9949 0.9949 1.0103 0.8458 0.8458 0.7577 0.2948 0.3500 0.4677
0.5434 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78112.26373147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52914215
PAW double counting = 82307.48834406 -81910.85952864
entropy T*S EENTRO = 0.14197893
eigenvalues EBANDS = -5183.75186094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36243545 eV
energy without entropy = -846.50441438 energy(sigma->0) = -846.40976176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1698382E-04 (-0.1953164E-06)
number of electron 560.0000343 magnetization
augmentation part 41.6586917 magnetization
Broyden mixing:
rms(total) = 0.35345E-03 rms(broyden)= 0.35335E-03
rms(prec ) = 0.40272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
7.7584 3.7264 2.6151 2.6151 2.0777 1.2845 1.2845 1.0977 1.0977 0.7475
0.7475 1.0498 1.0498 0.9233 0.9233 0.8109 0.7241 0.7241 0.2948 0.3500
0.4677 0.5431 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78112.25079054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52908116
PAW double counting = 82307.50273991 -81910.87397947
entropy T*S EENTRO = 0.14194298
eigenvalues EBANDS = -5183.76466694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36245243 eV
energy without entropy = -846.50439542 energy(sigma->0) = -846.40976676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9429394E-05 (-0.1017844E-06)
number of electron 560.0000343 magnetization
augmentation part 41.6586917 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.63604946
-Hartree energ DENC = -78112.25952550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52918652
PAW double counting = 82307.39887272 -81910.77010140
entropy T*S EENTRO = 0.14193817
eigenvalues EBANDS = -5183.75605283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36246186 eV
energy without entropy = -846.50440003 energy(sigma->0) = -846.40977459
--------------------------------------------------------------------------------------------------------
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 -90.0830 2 -90.0933 3 -90.1561 4 -89.8937 5 -89.9668
6 -90.0822 7 -90.2663 8 -90.0231 9 -90.0448 10 -89.6791
11 -89.8937 12 -90.2268 13 -90.0801 14 -89.9831 15 -90.2088
16 -90.0522 17 -90.9863 18 -89.8976 19 -90.1728 20 -90.0479
21 -90.2407 22 -90.0003 23 -89.9738 24 -90.5194 25 -89.8987
26 -90.3437 27 -90.0591 28 -91.0729 29 -90.6398 30 -90.4222
31 -90.3248 32 -75.4465 33 -76.0906 34 -75.9656 35 -76.0170
36 -76.4442 37 -75.9277 38 -75.9590 39 -75.5970 40 -75.9599
41 -76.0920 42 -75.9817 43 -75.6835 44 -75.9561 45 -76.2430
46 -75.9299 47 -76.5005 48 -75.4282 49 -75.9226 50 -75.9197
51 -75.7318 52 -76.4319 53 -76.0323 54 -75.9778 55 -76.1081
56 -75.9672 57 -76.1042 58 -75.9778 59 -76.1421 60 -75.9157
61 -75.8830 62 -76.3261 63 -75.4351 64 -76.2597 65 -75.9244
66 -76.6978 67 -76.4767 68 -76.1897 69 -75.9210 70 -76.3867
71 -75.9778 72 -76.1963 73 -75.9721 74 -76.3323 75 -76.0001
76 -76.5119 77 -76.0490 78 -76.1501 79 -75.4328 80 -75.8698
81 -75.9035 82 -76.3529 83 -76.4821 84 -75.9847 85 -75.9532
86 -76.7494 87 -75.9872 88 -76.3343 89 -75.9841 90 -76.2438
91 -75.9296 92 -76.1136 93 -75.9464 94 -76.0369 95 -76.2967
96 -76.2119 97 -76.1443 98 -76.1929 99 -75.6451 100 -75.7863
101 -75.9942 102 -38.9280 103 -40.6771 104 -38.9411 105 -40.6574
106 -38.9101 107 -40.7032 108 -38.9284 109 -40.7105 110 -40.1742
111 -40.1987 112 -40.4191 113 -40.0471 114 -39.7627 115 -40.0953
116 -39.9144 117 -40.0280
E-fermi : -2.2765 XC(G=0): -6.1334 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1899 2.00000
2 -21.6646 2.00000
3 -21.6091 2.00000
4 -21.5062 2.00000
5 -21.4892 2.00000
6 -21.3755 2.00000
7 -21.3580 2.00000
8 -21.3203 2.00000
9 -21.2905 2.00000
10 -21.2644 2.00000
11 -21.2517 2.00000
12 -21.2297 2.00000
13 -21.1800 2.00000
14 -21.0836 2.00000
15 -21.0075 2.00000
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28 -20.4006 2.00000
29 -20.3441 2.00000
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99 -8.6141 2.00000
100 -8.5982 2.00000
101 -8.5432 2.00000
102 -8.4865 2.00000
103 -8.4137 2.00000
104 -8.3517 2.00000
105 -8.2837 2.00000
106 -8.2315 2.00000
107 -8.1644 2.00000
108 -8.1140 2.00000
109 -8.0171 2.00000
110 -7.9957 2.00000
111 -7.9895 2.00000
112 -7.9611 2.00000
113 -7.8876 2.00000
114 -7.8781 2.00000
115 -7.8523 2.00000
116 -7.8158 2.00000
117 -7.7937 2.00000
118 -7.7767 2.00000
119 -7.7405 2.00000
120 -7.7011 2.00000
121 -7.6780 2.00000
122 -7.6357 2.00000
123 -7.6201 2.00000
124 -7.5830 2.00000
125 -7.5761 2.00000
126 -7.5170 2.00000
127 -7.4973 2.00000
128 -7.4644 2.00000
129 -7.4527 2.00000
130 -7.4307 2.00000
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132 -7.3764 2.00000
133 -7.3365 2.00000
134 -7.3115 2.00000
135 -7.3035 2.00000
136 -7.2073 2.00000
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138 -7.1441 2.00000
139 -6.9564 2.00000
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145 -5.7132 2.00000
146 -5.6782 2.00000
147 -5.6355 2.00000
148 -5.5799 2.00000
149 -5.4950 2.00000
150 -5.4635 2.00000
151 -5.4150 2.00000
152 -5.3903 2.00000
153 -5.3650 2.00000
154 -5.3291 2.00000
155 -5.3089 2.00000
156 -5.2782 2.00000
157 -5.2553 2.00000
158 -5.2472 2.00000
159 -5.2217 2.00000
160 -5.2037 2.00000
161 -5.1846 2.00000
162 -5.1381 2.00000
163 -5.1162 2.00000
164 -5.1064 2.00000
165 -5.0933 2.00000
166 -5.0727 2.00000
167 -5.0704 2.00000
168 -4.9678 2.00000
169 -4.9505 2.00000
170 -4.9332 2.00000
171 -4.9010 2.00000
172 -4.8881 2.00000
173 -4.8619 2.00000
174 -4.8222 2.00000
175 -4.8039 2.00000
176 -4.7952 2.00000
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178 -4.7342 2.00000
179 -4.6915 2.00000
180 -4.6792 2.00000
181 -4.6539 2.00000
182 -4.6289 2.00000
183 -4.6201 2.00000
184 -4.6125 2.00000
185 -4.5617 2.00000
186 -4.5431 2.00000
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188 -4.5174 2.00000
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190 -4.4952 2.00000
191 -4.4903 2.00000
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194 -4.3898 2.00000
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198 -4.3255 2.00000
199 -4.3024 2.00000
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202 -4.1940 2.00000
203 -4.1616 2.00000
204 -4.1421 2.00000
205 -4.1221 2.00000
206 -4.1096 2.00000
207 -4.0898 2.00000
208 -4.0563 2.00000
209 -4.0499 2.00000
210 -4.0334 2.00000
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213 -3.9627 2.00000
214 -3.9041 2.00000
215 -3.8609 2.00000
216 -3.8483 2.00000
217 -3.8351 2.00000
218 -3.7853 2.00000
219 -3.7725 2.00000
220 -3.7513 2.00000
221 -3.7427 2.00000
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224 -3.6714 2.00000
225 -3.6400 2.00000
226 -3.6120 2.00000
227 -3.5947 2.00000
228 -3.5850 2.00000
229 -3.5782 2.00000
230 -3.5562 2.00000
231 -3.5441 2.00000
232 -3.5348 2.00000
233 -3.5232 2.00000
234 -3.5050 2.00000
235 -3.4648 2.00000
236 -3.4122 2.00000
237 -3.3962 2.00000
238 -3.3850 2.00000
239 -3.3714 2.00000
240 -3.3459 2.00000
241 -3.3380 2.00000
242 -3.3035 2.00000
243 -3.2745 2.00000
244 -3.2604 2.00000
245 -3.2239 2.00000
246 -3.1836 2.00000
247 -3.1674 2.00000
248 -3.1521 2.00000
249 -3.1370 2.00000
250 -3.1322 2.00000
251 -3.1095 2.00000
252 -3.0989 2.00000
253 -3.0575 2.00000
254 -3.0465 2.00000
255 -3.0250 2.00000
256 -2.9904 2.00001
257 -2.9707 2.00001
258 -2.9421 2.00003
259 -2.9362 2.00003
260 -2.9277 2.00004
261 -2.9241 2.00005
262 -2.8976 2.00010
263 -2.8593 2.00030
264 -2.8565 2.00032
265 -2.8312 2.00063
266 -2.8111 2.00103
267 -2.7427 2.00477
268 -2.7248 2.00679
269 -2.6943 2.01187
270 -2.6487 2.02440
271 -2.6397 2.02764
272 -2.5823 2.05270
273 -2.5238 2.07088
274 -2.5142 2.07049
275 -2.4820 2.05550
276 -2.4751 2.04877
277 -2.4307 1.96443
278 -2.4108 1.89898
279 -2.3760 1.73751
280 -2.3681 1.69237
281 2.6669 -0.00000
282 3.1267 0.00000
283 3.6298 0.00000
284 3.9963 0.00000
285 4.3821 0.00000
286 4.4012 0.00000
287 4.4944 0.00000
288 4.5647 0.00000
289 4.6379 0.00000
290 4.8178 0.00000
291 4.9533 0.00000
292 4.9751 0.00000
293 5.1138 0.00000
294 5.2540 0.00000
295 5.3034 0.00000
296 5.3527 0.00000
297 5.4000 0.00000
298 5.4442 0.00000
299 5.5158 0.00000
300 5.5484 0.00000
301 5.5668 0.00000
302 5.6728 0.00000
303 5.7709 0.00000
304 5.8155 0.00000
305 5.8495 0.00000
306 5.9300 0.00000
307 6.0116 0.00000
308 6.1150 0.00000
309 6.1417 0.00000
310 6.2135 0.00000
311 6.2309 0.00000
312 6.2927 0.00000
313 6.3323 0.00000
314 6.3593 0.00000
315 6.4110 0.00000
316 6.4441 0.00000
317 6.4761 0.00000
318 6.4957 0.00000
319 6.5575 0.00000
320 6.5701 0.00000
321 6.6159 0.00000
322 6.6212 0.00000
323 6.6376 0.00000
324 6.6999 0.00000
325 6.7223 0.00000
326 6.7636 0.00000
327 6.8032 0.00000
328 6.8160 0.00000
329 6.8728 0.00000
330 6.8785 0.00000
331 6.9131 0.00000
332 6.9444 0.00000
333 6.9582 0.00000
334 7.0092 0.00000
335 7.0359 0.00000
336 7.0718 0.00000
337 7.1173 0.00000
338 7.1325 0.00000
339 7.1637 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1717 2.00000
2 -21.6999 2.00000
3 -21.5732 2.00000
4 -21.5091 2.00000
5 -21.4477 2.00000
6 -21.4342 2.00000
7 -21.3994 2.00000
8 -21.3291 2.00000
9 -21.2623 2.00000
10 -21.2316 2.00000
11 -21.2063 2.00000
12 -21.1747 2.00000
13 -21.1374 2.00000
14 -21.1109 2.00000
15 -21.1025 2.00000
16 -21.0947 2.00000
17 -21.0108 2.00000
18 -20.9868 2.00000
19 -20.7772 2.00000
20 -20.7463 2.00000
21 -20.7130 2.00000
22 -20.7056 2.00000
23 -20.6654 2.00000
24 -20.6095 2.00000
25 -20.4804 2.00000
26 -20.4640 2.00000
27 -20.4438 2.00000
28 -20.4211 2.00000
29 -20.4057 2.00000
30 -20.3590 2.00000
31 -20.2564 2.00000
32 -20.2220 2.00000
33 -20.1538 2.00000
34 -20.1486 2.00000
35 -20.1446 2.00000
36 -20.1256 2.00000
37 -20.1046 2.00000
38 -20.0494 2.00000
39 -20.0322 2.00000
40 -20.0176 2.00000
41 -19.9605 2.00000
42 -19.9286 2.00000
43 -19.8882 2.00000
44 -19.8806 2.00000
45 -19.8569 2.00000
46 -19.8238 2.00000
47 -19.8182 2.00000
48 -19.7819 2.00000
49 -19.7628 2.00000
50 -19.7410 2.00000
51 -19.7313 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 57531.84112 57584.57152-69021.96527 0.84407 305.41221 -171.52020
Hartree 67654.97991 67347.31311-56889.97773 23.61578 296.11505 -65.10225
E(xc) -2610.80740 -2608.85034 -2610.47206 0.82455 -0.11805 -0.41458
Local ************************118021.20642 -0.09668 -604.79652 195.03565
n-local -802.69729 -795.26257 -778.00086 -9.22050 -0.76304 -2.90490
augment 337.15103 331.00900 328.71219 -0.35911 0.36156 2.90108
Kinetic 10560.45681 10461.81903 10422.75511 -7.70619 3.85149 43.62248
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0848863 -27.3338609 -44.1450083 7.9019129 0.0626967 1.6172720
in kB -11.5850048 -19.6869847 -31.7950730 5.6912867 0.0451568 1.1648266
external PRESSURE = -21.0223542 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.266E-03 -.539E-03 0.641E-03
-.775E+02 -.456E+02 0.116E+03 0.955E+02 0.570E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 -.466E-03 -.424E-03 -.742E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.528E-03 -.430E-03 -.207E-03
-.665E+02 -.104E+03 -.487E+03 0.752E+02 0.129E+03 0.481E+03 -.874E+01 -.242E+02 0.553E+01 -.879E-03 -.394E-03 0.604E-03
-.809E-01 0.700E+02 0.696E+03 0.499E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.426E-03 -.492E-03 -.603E-04
0.641E+01 0.610E+02 -.125E+03 -.106E+02 -.767E+02 0.110E+03 0.542E+01 0.155E+02 0.123E+02 -.100E-02 -.330E-03 -.205E-03
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.701E-03 -.245E-03 0.313E-03
-.390E+01 -.146E+03 -.321E+03 -.328E+01 0.167E+03 0.335E+03 0.713E+01 -.211E+02 -.137E+02 -.100E-03 -.157E-03 -.379E-03
-.308E+02 0.589E+02 0.147E+03 0.360E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.102E-02 -.187E-04 -.267E-03
0.173E+02 0.216E+03 -.895E+03 -.244E+02 -.240E+03 0.909E+03 0.717E+01 0.241E+02 -.141E+02 0.213E-03 0.421E-03 0.407E-03
-.144E+02 -.618E+02 0.290E+03 0.178E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 0.107E-03 -.171E-03 -.646E-03
0.809E+02 0.124E+03 -.991E+03 -.933E+02 -.127E+03 0.102E+04 0.122E+02 0.317E+01 -.286E+02 0.468E-03 0.400E-03 0.938E-03
0.711E+02 -.474E+02 0.905E+03 -.932E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.187E-03 -.310E-03 0.139E-02
0.452E+02 -.573E+02 -.112E+03 -.563E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.134E-03 0.325E-04 -.725E-03
0.624E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.587E-03 0.228E-03 -.146E-03
-.875E+00 0.233E+01 -.489E+03 0.202E+01 -.168E+02 0.478E+03 -.129E+01 0.146E+02 0.107E+02 -.672E-03 0.585E-04 0.205E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.242E-03 0.526E-03 0.758E-03
-.603E+02 -.363E+02 0.813E+02 0.754E+02 0.483E+02 -.943E+02 -.151E+02 -.119E+02 0.129E+02 -.492E-03 0.508E-03 -.661E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.417E-03 0.398E-03 -.220E-03
-.108E+03 0.593E+02 -.644E+03 0.127E+03 -.668E+02 0.652E+03 -.192E+02 0.749E+01 -.722E+01 -.668E-03 0.264E-03 0.723E-04
0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.162E+00 0.151E+02 0.361E+01 0.509E-03 0.512E-03 -.281E-03
0.461E+02 0.637E+02 -.179E+03 -.600E+02 -.770E+02 0.163E+03 0.130E+02 0.135E+02 0.176E+02 -.799E-03 0.437E-03 -.265E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.551E-03 0.563E-03 0.238E-03
0.267E+02 0.168E+02 -.388E+03 -.368E+02 -.102E+02 0.400E+03 0.100E+02 -.661E+01 -.119E+02 -.196E-03 0.233E-03 -.482E-03
-.360E+02 0.230E+02 0.127E+03 0.457E+02 -.304E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.110E-02 0.760E-04 -.241E-03
0.683E+02 -.108E+03 -.641E+03 -.868E+02 0.108E+03 0.621E+03 0.184E+02 0.631E-01 0.205E+02 0.264E-03 -.602E-03 0.122E-02
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.675E-04 0.341E-03 -.558E-03
0.421E+02 -.132E+03 -.844E+03 -.149E+02 0.115E+03 0.845E+03 -.273E+02 0.170E+02 0.424E+00 0.574E-03 -.341E-03 0.138E-02
0.695E+02 0.944E+02 -.916E+03 -.770E+02 -.972E+02 0.930E+03 0.752E+01 0.314E+01 -.132E+02 0.759E-03 0.321E-03 0.159E-02
0.905E+01 -.141E+02 -.500E+03 -.299E+02 0.388E+02 0.493E+03 0.209E+02 -.246E+02 0.691E+01 0.943E-03 -.220E-03 0.296E-03
-.828E+02 -.173E+03 -.945E+03 0.111E+03 0.166E+03 0.971E+03 -.282E+02 0.646E+01 -.259E+02 -.518E-03 -.526E-03 0.364E-03
-.109E+03 0.772E+01 -.922E+03 0.132E+03 0.230E+02 0.933E+03 -.225E+02 -.307E+02 -.105E+02 -.460E-03 -.223E-03 0.147E-02
0.815E+02 -.147E+03 -.683E+03 -.943E+02 0.169E+03 0.656E+03 0.127E+02 -.224E+02 0.276E+02 -.141E-03 -.154E-03 0.746E-03
-.109E+03 0.100E+03 -.917E+03 0.103E+03 -.134E+03 0.933E+03 0.714E+01 0.338E+02 -.150E+02 -.140E-03 -.584E-03 0.397E-03
0.143E+03 -.133E+03 -.858E+03 -.171E+03 0.151E+03 0.843E+03 0.285E+02 -.185E+02 0.160E+02 0.226E-03 -.100E-02 0.408E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.441E-04 -.100E-03 -.251E-04
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.102E-03 0.118E-03 0.727E-04
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.654E-04 0.136E-03 0.496E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.270E-04 0.181E-04 0.938E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.144E-04 -.134E-03 0.948E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.686E-04 -.402E-04 0.190E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.141E-05 0.123E-03 0.105E-03
-.286E+02 0.394E+02 -.275E+02 0.339E+02 -.427E+02 0.230E+02 -.531E+01 0.324E+01 0.462E+01 0.120E-03 -.406E-04 -.671E-04
0.451E+02 0.539E+02 -.948E+02 -.508E+02 -.585E+02 0.914E+02 0.573E+01 0.460E+01 0.338E+01 -.916E-04 0.491E-04 0.410E-04
0.479E+02 -.761E+02 -.146E+03 -.529E+02 0.826E+02 0.145E+03 0.498E+01 -.658E+01 0.536E+00 -.348E-04 -.251E-04 0.565E-04
-.252E+02 0.747E+02 -.160E+03 0.275E+02 -.824E+02 0.160E+03 -.227E+01 0.777E+01 -.317E+00 -.542E-04 0.476E-04 0.224E-03
0.256E+02 -.433E+01 -.196E+03 -.299E+02 0.188E+01 0.202E+03 0.422E+01 0.254E+01 -.643E+01 -.140E-03 -.133E-03 0.306E-03
-.798E+02 -.491E+02 -.158E+03 0.863E+02 0.541E+02 0.159E+03 -.652E+01 -.501E+01 -.101E+01 -.442E-03 -.466E-03 0.252E-04
-.553E+01 -.749E+01 -.192E+03 0.727E+01 0.692E+01 0.198E+03 -.189E+01 0.515E+00 -.717E+01 -.819E-05 -.152E-03 -.307E-03
0.426E+02 -.729E+02 -.201E+03 -.446E+02 0.768E+02 0.207E+03 0.226E+01 -.441E+01 -.625E+01 0.102E-03 -.102E-03 0.252E-03
-----------------------------------------------------------------------------------------------
-.917E+02 -.826E+02 0.444E+02 0.135E-12 0.838E-12 -.105E-11 0.918E+02 0.826E+02 -.443E+02 0.112E-02 -.312E-02 0.331E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.031951 0.046171 0.013720
3.58959 1.21708 7.20073 -0.065085 -0.049642 0.023036
2.96539 0.86891 14.27575 0.026020 0.112252 0.044230
0.92656 3.88259 3.51145 -0.029757 0.001400 0.090787
0.85831 3.73111 10.84176 0.038556 0.338755 -0.435125
3.37277 3.62283 5.36114 0.018780 0.008907 0.069530
3.33814 3.42207 12.59842 -0.035637 0.144555 -0.000446
1.20356 6.15965 8.95365 -0.035959 -0.125132 0.094179
3.64701 6.09212 7.18926 0.024910 0.013538 0.111249
3.10630 5.82887 14.43449 -0.149436 0.005723 -1.005760
1.05408 8.74028 3.43899 0.010993 0.005181 0.100838
0.80825 8.54511 10.86511 0.332401 -0.108938 -0.014155
3.45220 8.50379 5.35799 -0.001423 -0.043615 0.088925
3.31980 8.19740 12.62007 0.026178 -0.353474 0.127212
6.03615 1.69686 9.06506 0.067190 -0.082717 -0.231627
8.42030 0.97298 7.22532 0.074338 -0.000003 -0.009269
7.91333 1.18979 14.45250 -0.032422 0.108313 0.013544
5.76205 3.60490 3.48479 0.010882 0.025196 0.088039
5.79472 4.14746 10.80471 -0.176230 0.875449 -0.276868
8.20043 3.39586 5.38124 0.035117 -0.000017 0.097286
8.11685 3.44633 12.56077 -0.046259 0.010774 0.047640
6.10805 6.62384 9.02796 -0.049290 -0.077142 0.100782
8.48264 5.90085 7.15209 -0.003352 0.030572 0.083192
7.90892 6.39465 15.29621 0.442811 0.093407 -0.104678
5.83325 8.48218 3.46283 -0.000647 0.019457 0.094717
5.69748 9.02149 10.85720 0.413379 -0.665492 0.547713
8.29882 8.29484 5.30974 0.012139 -0.015142 0.125722
8.14398 8.34074 12.77326 -0.007155 -0.112895 0.080742
9.40005 3.78467 15.24297 -0.146869 0.069229 -0.036089
5.29480 2.15258 15.29987 -0.033538 -0.258393 -0.333296
5.91528 4.83719 16.86133 -0.302765 -0.078585 0.366344
0.64439 0.17696 2.42622 -0.009415 -0.008517 -0.036131
0.74100 0.30869 10.27768 -0.119348 -0.005458 -0.054506
2.88448 2.37469 6.29324 -0.004461 0.039942 -0.019242
2.97607 1.84732 12.95110 -0.014626 -0.182502 0.158088
1.45151 2.64674 2.52576 0.007800 0.004929 -0.046278
1.46876 2.72366 9.72716 -0.034676 -0.080341 -0.023641
4.02164 4.79926 6.28100 0.010432 -0.108900 -0.058947
3.46522 4.30927 13.96985 -0.072176 0.119326 -0.018008
4.47974 3.03892 4.31776 0.056321 -0.022499 -0.051300
4.31661 3.68215 11.26569 -0.475279 -0.641536 1.410049
2.11706 4.27240 4.55941 -0.071099 0.018297 -0.054937
1.88469 3.96210 12.05357 -0.118729 -0.026598 -0.082571
2.55190 0.71329 8.35220 0.037448 -0.000513 -0.023943
1.47173 0.72062 14.92500 0.051852 0.000602 -0.049960
0.08341 1.43866 7.87971 -0.019704 0.024187 -0.031774
8.73077 2.25534 15.41544 -0.030952 -0.007590 -0.002285
0.44175 5.09899 2.57529 0.006684 -0.001342 -0.022462
0.63773 5.16482 10.10864 -0.230793 0.094019 -0.308626
2.95125 7.26048 6.28911 -0.022793 0.083256 -0.067571
3.66624 6.71290 13.15559 -0.197310 -0.087830 0.200168
1.56248 7.45987 2.50371 0.003877 -0.015446 -0.038718
1.35048 7.61258 9.66019 -0.041840 0.086329 0.044242
4.05657 9.69745 6.29069 0.017828 -0.061778 -0.041427
3.63341 9.19293 13.86438 0.001725 0.238648 0.087507
4.59099 7.91576 4.35308 0.061943 0.007205 -0.044183
4.23281 8.50859 11.33557 0.479796 0.266623 -0.543292
2.22236 9.13945 4.50719 -0.068213 0.020427 -0.056980
1.77526 8.44308 12.17617 -0.204674 0.063694 -0.086706
2.64685 5.65476 8.40204 0.023562 0.020845 -0.053694
0.22681 6.28753 7.66557 0.005400 0.041278 -0.048843
9.04578 5.29147 15.88270 -0.173824 -0.147683 0.004049
5.38392 9.65427 2.45359 0.029366 -0.018541 -0.032180
5.55520 0.81078 10.34841 0.080932 -0.058738 0.259427
7.91224 1.92803 6.01403 -0.024186 0.062264 -0.026240
7.62206 1.95219 13.02312 -0.036650 -0.023987 0.065230
6.28554 2.33641 2.54176 -0.005663 -0.008322 -0.038073
6.36658 3.19261 9.61539 0.060478 -0.050126 0.195003
8.51294 4.36385 6.64820 -0.007662 -0.108086 -0.088179
8.93060 4.18724 13.73273 -0.005759 0.003456 0.012753
9.44878 3.23774 4.36018 0.095685 -0.017744 -0.079277
9.16950 3.21020 11.41731 1.260190 -0.293735 -1.857200
6.92645 3.97821 4.56292 -0.073202 0.021048 -0.053627
6.83145 4.25845 12.05637 -0.043163 0.012241 0.004663
7.34095 0.97883 8.43504 -0.104829 0.031797 0.072733
6.49542 0.97221 15.26995 0.081803 0.161319 0.101608
4.89956 1.84076 7.92183 0.041800 0.014726 0.057298
3.85231 1.44727 15.53392 -0.267970 -0.101930 -0.023627
5.34721 4.79373 2.48188 0.014769 0.009801 -0.051412
5.67529 5.67096 10.26805 -0.179527 0.026619 -0.309144
7.99725 6.80777 5.89551 -0.019779 0.073997 -0.067176
8.05655 6.99490 13.74921 -0.142800 0.129664 -0.104667
6.32564 7.19929 2.52386 0.010343 -0.001185 -0.035461
6.26555 8.12359 9.63228 -0.017778 0.120173 -0.049756
8.61515 9.23336 6.60173 0.005168 -0.073194 -0.060544
8.62827 9.53700 13.90560 -0.109568 0.001019 0.065725
9.54610 8.16156 4.28925 0.096527 -0.006194 -0.075460
9.07397 8.10290 11.39116 -0.805509 0.220505 1.854525
7.02883 8.89158 4.49465 -0.087602 0.052003 -0.078809
6.70931 8.85027 12.16783 -0.044188 0.001678 0.021939
7.51065 6.08997 8.43386 -0.006377 -0.013589 -0.022167
6.48638 5.63389 15.52965 -0.096630 -0.017907 0.048644
5.01577 6.66898 7.83504 -0.029157 0.016606 -0.076716
3.90741 6.01483 15.82787 -0.053137 0.382720 0.580703
5.41516 3.35003 16.35822 0.011856 0.335155 0.263338
5.29316 2.67466 13.73339 0.023095 0.105823 -0.128266
8.09607 7.60901 16.37765 0.009353 0.210706 0.164602
1.17837 3.56037 15.75188 0.060540 0.043362 0.022164
1.55904 6.32730 14.60119 -0.010589 -0.052959 0.089112
7.13782 4.40081 17.87990 0.656497 -0.077179 0.179373
4.93062 5.67618 17.93339 0.391780 -0.251338 1.006899
0.95210 1.12076 2.52247 -0.001141 -0.006508 0.006357
1.89314 2.93082 1.70904 0.006483 -0.011791 0.021879
0.88183 5.99330 2.57623 -0.001492 -0.010865 0.012056
1.99364 7.70856 1.66965 0.000870 -0.008986 0.037157
5.71907 0.84666 2.54068 0.000771 -0.016143 -0.011451
6.66177 2.60193 1.68657 0.001346 -0.006018 0.026651
5.72170 5.71592 2.54705 0.005171 -0.009292 0.009284
6.71525 7.45201 1.67072 0.007561 -0.011936 0.033482
5.98141 2.24921 13.17055 -0.067998 0.016226 0.112558
0.79170 0.16380 14.49273 0.041490 0.031142 0.015515
7.49846 8.37076 16.28772 0.024904 0.009028 0.037761
1.43171 2.61331 15.77646 -0.003971 0.013062 -0.009189
1.07270 6.00518 15.38563 -0.062731 0.081500 -0.060105
7.88830 5.01001 17.98424 -0.024506 -0.046377 -0.040033
5.21160 5.58825 18.89130 -0.152831 -0.052120 -1.383900
3.59781 6.57251 16.57878 0.226939 -0.501620 -0.615975
-----------------------------------------------------------------------------------
total drift: 0.014058 -0.014160 0.063027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3624618643 eV
energy without entropy= -846.5044000343 energy(sigma->0) = -846.40977459
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.979 0.496 2.104
4 0.627 0.982 0.504 2.113
5 0.622 0.991 0.526 2.139
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.468 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.985 0.499 2.114
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
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 0.946 0.470 2.035
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.561 2.234
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.938 0.463 2.019
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.912
29 0.622 0.951 0.469 2.043
30 0.624 0.972 0.494 2.091
31 0.613 0.928 0.456 1.998
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.970 0.006 4.213
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.993 0.006 4.235
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 2.998 0.006 4.241
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.216
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.982 0.006 4.227
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 1.242 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.233 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.233 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 1.242 2.947 0.006 4.194
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.023 0.006 4.261
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 1.241 2.947 0.007 4.195
77 1.231 3.006 0.005 4.241
78 1.242 2.974 0.007 4.224
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.946 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.972 0.006 4.218
93 1.230 3.008 0.005 4.243
94 1.239 2.980 0.009 4.228
95 1.228 3.000 0.004 4.232
96 1.246 2.979 0.010 4.234
97 1.244 2.957 0.011 4.211
98 1.246 2.957 0.011 4.214
99 1.245 2.961 0.011 4.216
100 1.244 2.957 0.011 4.212
101 1.248 2.923 0.010 4.181
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
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 0.146 0.005 0.000 0.151
117 0.146 0.005 0.000 0.152
--------------------------------------------------
tot 108.11 239.22 16.07 363.40
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1086.258
User time (sec): 883.533
System time (sec): 202.724
Elapsed time (sec): 1086.691
Maximum memory used (kb): 946712.
Average memory used (kb): N/A
Minor page faults: 334180
Major page faults: 0
Voluntary context switches: 25310