./iterations/neb0_image08_iter25_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 03:49:02
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 35 1.65 78 1.65
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.351 0.538- 39 1.64 43 1.64 35 1.66 41 1.68
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.598 0.616- 39 1.63 99 1.63 94 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 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 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 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 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.656 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 1.69
31 0.608 0.496 0.720- 95 1.64 100 1.64 92 1.65 101 1.69
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.189 0.553- 3 1.65 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.356 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 1.68
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.64
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 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 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 0.929 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 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.099 0.652- 17 1.65 30 1.69
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.65
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.827 0.718 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 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 0.665 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 1.00 10 1.63
95 0.556 0.344 0.698- 30 1.60 31 1.64
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 0.732 0.452 0.763- 115 0.97 31 1.64
101 0.506 0.583 0.766- 116 1.00 31 1.69
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.99
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.657- 99 0.98
115 0.809 0.514 0.768- 100 0.97
116 0.535 0.573 0.806- 101 1.00
117 0.369 0.675 0.708- 94 1.00
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
0.304195380 0.089118940 0.609291650
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342480110 0.351391600 0.537897870
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318462350 0.598126220 0.615729030
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340732860 0.840876590 0.538746000
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812271630 0.122074460 0.616852010
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832926270 0.353670950 0.536146670
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.811556390 0.655980460 0.652885170
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835781810 0.856054430 0.545196450
0.964631490 0.388384020 0.650656200
0.543498270 0.221032080 0.653163720
0.607763430 0.495919960 0.719564360
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305444940 0.189410520 0.552783860
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355587010 0.442322920 0.596302510
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193394480 0.406568090 0.514461890
0.261885800 0.073200270 0.356510000
0.150994910 0.073958970 0.637076510
0.008559350 0.147641230 0.336342060
0.896027670 0.231431680 0.657980460
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.376136610 0.688914030 0.561613310
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372888080 0.943388860 0.591816450
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.182195410 0.866518790 0.519730300
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.928780330 0.543132600 0.677930150
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782217120 0.200277280 0.555883940
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916533810 0.429721700 0.586181930
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701065240 0.436991320 0.514594260
0.753356380 0.100451130 0.360046030
0.666699070 0.099260750 0.651731250
0.502812360 0.188906410 0.338139770
0.395286550 0.148403470 0.663067620
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826945310 0.717908960 0.586822390
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885511940 0.978762980 0.593543890
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688526330 0.908252350 0.519350880
0.770772090 0.624976230 0.359995680
0.665388220 0.577641890 0.662921500
0.514737690 0.684396840 0.334435130
0.401379250 0.616996310 0.675736830
0.556279400 0.344120150 0.698362610
0.543216380 0.274433050 0.586185090
0.830937110 0.780949360 0.699106550
0.120916360 0.365359480 0.672356770
0.160249290 0.649238540 0.623279600
0.732242080 0.451893720 0.762945300
0.506068520 0.582727420 0.765653180
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
0.613926430 0.230852620 0.562141130
0.081260090 0.016838250 0.618614080
0.769477470 0.859108540 0.695226640
0.146916550 0.268153540 0.673404340
0.110162740 0.616271820 0.656664530
0.809375180 0.513565630 0.767615960
0.534853720 0.573413230 0.806491590
0.369007710 0.675484990 0.708015190
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
0.30419538 0.08911894 0.60929165
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34248011 0.35139160 0.53789787
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31846235 0.59812622 0.61572903
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34073286 0.84087659 0.53874600
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81227163 0.12207446 0.61685201
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83292627 0.35367095 0.53614667
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81155639 0.65598046 0.65288517
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83578181 0.85605443 0.54519645
0.96463149 0.38838402 0.65065620
0.54349827 0.22103208 0.65316372
0.60776343 0.49591996 0.71956436
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30544494 0.18941052 0.55278386
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35558701 0.44232292 0.59630251
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19339448 0.40656809 0.51446189
0.26188580 0.07320027 0.35651000
0.15099491 0.07395897 0.63707651
0.00855935 0.14764123 0.33634206
0.89602767 0.23143168 0.65798046
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37613661 0.68891403 0.56161331
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37288808 0.94338886 0.59181645
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18219541 0.86651879 0.51973030
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92878033 0.54313260 0.67793015
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78221712 0.20027728 0.55588394
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91653381 0.42972170 0.58618193
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70106524 0.43699132 0.51459426
0.75335638 0.10045113 0.36004603
0.66669907 0.09926075 0.65173125
0.50281236 0.18890641 0.33813977
0.39528655 0.14840347 0.66306762
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82694531 0.71790896 0.58682239
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88551194 0.97876298 0.59354389
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68852633 0.90825235 0.51935088
0.77077209 0.62497623 0.35999568
0.66538822 0.57764189 0.66292150
0.51473769 0.68439684 0.33443513
0.40137925 0.61699631 0.67573683
0.55627940 0.34412015 0.69836261
0.54321638 0.27443305 0.58618509
0.83093711 0.78094936 0.69910655
0.12091636 0.36535948 0.67235677
0.16024929 0.64923854 0.62327960
0.73224208 0.45189372 0.76294530
0.50606852 0.58272742 0.76565318
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
0.61392643 0.23085262 0.56214113
0.08126009 0.01683825 0.61861408
0.76947747 0.85910854 0.69522664
0.14691655 0.26815354 0.67340434
0.11016274 0.61627182 0.65666453
0.80937518 0.51356563 0.76761596
0.53485372 0.57341323 0.80649159
0.36900771 0.67548499 0.70801519
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96417713 0.86840347 14.27428980
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33723579 3.42407220 12.60169917
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10319905 5.82833329 14.42510268
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.32021002 8.19377057 12.62156889
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91503469 1.18953260 14.45141150
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11630011 3.44628291 12.56067262
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.90806516 6.39208352 15.29558484
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14412541 8.34166830 12.77268797
9.39967792 3.78453817 15.24336524
5.29602106 2.15380732 15.30211062
5.92224135 4.83240278 16.85772357
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97635324 1.84567672 12.95044338
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46495361 4.31013608 13.96998439
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88449770 3.96172957 12.05264853
2.55189904 0.71328685 8.35220220
1.47134272 0.72067987 14.92522461
0.08340505 1.43866339 7.87971415
8.73118035 2.25514435 15.41495566
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66519549 6.71299876 13.15729691
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63354078 9.19268294 13.86488641
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77537038 8.44363638 12.17607515
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.05033275 5.29245786 15.88233062
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62217393 1.95156591 13.02307106
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93099874 4.18734576 13.73288268
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83140404 4.25818326 12.05574965
7.34094564 0.97882796 8.43504318
6.49652908 0.96722851 15.26855117
4.89956454 1.84076451 7.92183033
3.85179863 1.44609090 15.53413602
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05801972 6.99553464 13.74788717
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62871171 9.53737968 13.90535632
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70922089 8.85030154 12.16718622
7.51064989 6.08996838 8.43386359
6.48375574 5.62872742 15.53071277
5.01576877 6.66898182 7.83503921
3.91116785 6.01220948 15.83094622
5.42056448 3.35321686 16.36101575
5.29327424 2.67416346 13.73295671
8.09691710 7.60982047 16.37844454
1.17824771 3.56017969 15.75175925
1.56152036 6.32638809 14.60199502
7.13520114 4.40339701 17.87403835
4.93129360 5.67828245 17.93747769
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
5.98229559 2.24950180 13.16966251
0.79182432 0.16407730 14.49269271
7.49803470 8.37142853 16.28754725
1.43160188 2.61297390 15.77630139
1.07346099 6.00514982 15.38412648
7.88681075 5.00434784 17.98346107
5.21178580 5.58752201 18.89422689
3.59572921 6.58214190 16.58715331
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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) : 0.4234728E+04 (-0.2385919E+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 = 46095.30380850
-Hartree energ DENC = -76206.74438346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.74886984
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01108960
eigenvalues EBANDS = -1926.65167453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.72762636 eV
energy without entropy = 4234.71653675 energy(sigma->0) = 4234.72392982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662572E+04 (-0.4563215E+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 = 46095.30380850
-Hartree energ DENC = -76206.74438346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.74886984
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01145508
eigenvalues EBANDS = -6589.22412491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.84445854 eV
energy without entropy = -427.85591362 energy(sigma->0) = -427.84827690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147761E+03 (-0.5125371E+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 = 46095.30380850
-Hartree energ DENC = -76206.74438346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.74886984
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06878242
eigenvalues EBANDS = -7104.05760080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.62060709 eV
energy without entropy = -942.68938951 energy(sigma->0) = -942.64353457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1229951E+02 (-0.1225371E+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 = 46095.30380850
-Hartree energ DENC = -76206.74438346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.74886984
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07314126
eigenvalues EBANDS = -7116.36146557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.92011302 eV
energy without entropy = -954.99325428 energy(sigma->0) = -954.94449344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3998893E+00 (-0.3993706E+00)
number of electron 560.0000417 magnetization
augmentation part 51.8724163 magnetization
Broyden mixing:
rms(total) = 0.81148E+01 rms(broyden)= 0.81092E+01
rms(prec ) = 0.84271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -76206.74438346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.74886984
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07129120
eigenvalues EBANDS = -7116.75950483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.32000234 eV
energy without entropy = -955.39129355 energy(sigma->0) = -955.34376608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080215E+03 (-0.4706575E+02)
number of electron 560.0000350 magnetization
augmentation part 42.2286471 magnetization
Broyden mixing:
rms(total) = 0.37570E+01 rms(broyden)= 0.37546E+01
rms(prec ) = 0.37901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -77529.76107461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.53532803
PAW double counting = 45854.06266924 -45457.40519264
entropy T*S EENTRO = 0.11545351
eigenvalues EBANDS = -5745.86663255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.29846952 eV
energy without entropy = -847.41392303 energy(sigma->0) = -847.33695402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4707342E+00 (-0.1459069E+01)
number of electron 560.0000350 magnetization
augmentation part 41.5472347 magnetization
Broyden mixing:
rms(total) = 0.14653E+01 rms(broyden)= 0.14650E+01
rms(prec ) = 0.14965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.2746 1.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -77748.13162463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.60717973
PAW double counting = 65411.19831744 -65014.20724099
entropy T*S EENTRO = 0.09897864
eigenvalues EBANDS = -5538.41432496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82773528 eV
energy without entropy = -846.92671392 energy(sigma->0) = -846.86072816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) : 0.2798948E+00 (-0.1035521E+00)
number of electron 560.0000349 magnetization
augmentation part 41.7559526 magnetization
Broyden mixing:
rms(total) = 0.63507E+00 rms(broyden)= 0.63486E+00
rms(prec ) = 0.65611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
2.2087 1.0421 1.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -77864.07332905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.53228106
PAW double counting = 75350.44423561 -74953.49296265
entropy T*S EENTRO = 0.07536743
eigenvalues EBANDS = -5426.05441232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54784043 eV
energy without entropy = -846.62320786 energy(sigma->0) = -846.57296291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.1434297E+00 (-0.8800850E-01)
number of electron 560.0000348 magnetization
augmentation part 41.7146539 magnetization
Broyden mixing:
rms(total) = 0.19452E+00 rms(broyden)= 0.19401E+00
rms(prec ) = 0.21536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
2.4042 1.0814 1.0814 0.8290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -77974.46961430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.20740256
PAW double counting = 81880.98686487 -81484.47836980
entropy T*S EENTRO = 0.08240250
eigenvalues EBANDS = -5319.75407601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40441068 eV
energy without entropy = -846.48681319 energy(sigma->0) = -846.43187819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.1457600E-01 (-0.3114468E-01)
number of electron 560.0000348 magnetization
augmentation part 41.6690333 magnetization
Broyden mixing:
rms(total) = 0.13202E+00 rms(broyden)= 0.13144E+00
rms(prec ) = 0.14892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.5054 1.1333 1.1333 0.6965 0.6965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78002.66827841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.53545071
PAW double counting = 82837.60556987 -82441.17416689
entropy T*S EENTRO = 0.08564588
eigenvalues EBANDS = -5292.79503533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38983468 eV
energy without entropy = -846.47548056 energy(sigma->0) = -846.41838331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.2210966E-01 (-0.9929770E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6645984 magnetization
Broyden mixing:
rms(total) = 0.15954E+00 rms(broyden)= 0.15908E+00
rms(prec ) = 0.17793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
2.5465 1.1263 1.1263 0.7257 0.7257 0.5269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78020.84211434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95844378
PAW double counting = 82994.21733742 -82597.76072481
entropy T*S EENTRO = 0.10089579
eigenvalues EBANDS = -5275.06254236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36772502 eV
energy without entropy = -846.46862081 energy(sigma->0) = -846.40135695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) : 0.9368470E-02 (-0.9062313E-02)
number of electron 560.0000348 magnetization
augmentation part 41.6621907 magnetization
Broyden mixing:
rms(total) = 0.81279E-01 rms(broyden)= 0.80422E-01
rms(prec ) = 0.93220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
2.5296 1.6737 0.9872 0.8932 0.6815 0.6815 0.5111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78030.92993849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05103758
PAW double counting = 83048.99198891 -82652.53042873
entropy T*S EENTRO = 0.11012942
eigenvalues EBANDS = -5265.07212473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35835655 eV
energy without entropy = -846.46848597 energy(sigma->0) = -846.39506636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1708715E-01 (-0.1830507E-02)
number of electron 560.0000347 magnetization
augmentation part 41.6546896 magnetization
Broyden mixing:
rms(total) = 0.85626E-01 rms(broyden)= 0.85336E-01
rms(prec ) = 0.98880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
2.5733 2.0469 1.0324 1.0324 0.9918 0.5849 0.5849 0.4459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78048.77537271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23790239
PAW double counting = 82577.90448814 -82181.36722175
entropy T*S EENTRO = 0.13443205
eigenvalues EBANDS = -5247.49647702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34126941 eV
energy without entropy = -846.47570145 energy(sigma->0) = -846.38608009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) : 0.1062277E-01 (-0.3672186E-02)
number of electron 560.0000349 magnetization
augmentation part 41.6548994 magnetization
Broyden mixing:
rms(total) = 0.42317E-01 rms(broyden)= 0.41339E-01
rms(prec ) = 0.54376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
2.5397 2.2959 0.9731 0.9731 0.8622 0.8622 0.5556 0.5556 0.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78058.67319300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32984412
PAW double counting = 82403.85842812 -82007.26610752
entropy T*S EENTRO = 0.13440546
eigenvalues EBANDS = -5237.73500330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33064664 eV
energy without entropy = -846.46505210 energy(sigma->0) = -846.37544846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1577655E-02 (-0.2322976E-02)
number of electron 560.0000349 magnetization
augmentation part 41.6556104 magnetization
Broyden mixing:
rms(total) = 0.70549E-01 rms(broyden)= 0.70282E-01
rms(prec ) = 0.83564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0461
2.5484 2.2699 0.9864 0.9864 0.9130 0.5350 0.5350 0.7267 0.6274 0.3329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78066.81130746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35841951
PAW double counting = 82320.52778597 -81923.91588376
entropy T*S EENTRO = 0.13602051
eigenvalues EBANDS = -5229.64823856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33222429 eV
energy without entropy = -846.46824480 energy(sigma->0) = -846.37756446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) : 0.4385328E-02 (-0.6819516E-03)
number of electron 560.0000348 magnetization
augmentation part 41.6564026 magnetization
Broyden mixing:
rms(total) = 0.22474E-01 rms(broyden)= 0.21596E-01
rms(prec ) = 0.29865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
2.6187 2.6187 1.0394 1.0394 0.9893 0.9893 0.5369 0.5369 0.4832 0.4832
0.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78070.70132713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36703886
PAW double counting = 82306.16503403 -81909.54834637
entropy T*S EENTRO = 0.13968228
eigenvalues EBANDS = -5225.77090012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32783897 eV
energy without entropy = -846.46752125 energy(sigma->0) = -846.37439973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.3635965E-02 (-0.1802307E-02)
number of electron 560.0000349 magnetization
augmentation part 41.6560484 magnetization
Broyden mixing:
rms(total) = 0.57085E-01 rms(broyden)= 0.56853E-01
rms(prec ) = 0.69078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0942
2.8141 2.5516 1.1901 1.1901 1.0786 1.0786 0.7886 0.5436 0.5436 0.5235
0.5235 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78079.36330820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40895125
PAW double counting = 82215.16099345 -81818.52640538
entropy T*S EENTRO = 0.13792520
eigenvalues EBANDS = -5217.17061073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33147493 eV
energy without entropy = -846.46940013 energy(sigma->0) = -846.37745000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1828301E-02 (-0.7879049E-03)
number of electron 560.0000348 magnetization
augmentation part 41.6568015 magnetization
Broyden mixing:
rms(total) = 0.11158E-01 rms(broyden)= 0.10375E-01
rms(prec ) = 0.15131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
2.9320 2.5856 1.2446 1.2446 1.0690 1.0690 0.8460 0.8460 0.5453 0.5453
0.5093 0.5093 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78089.37040353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44027060
PAW double counting = 82226.82385114 -81830.18256360
entropy T*S EENTRO = 0.14127016
eigenvalues EBANDS = -5207.20305089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32964663 eV
energy without entropy = -846.47091679 energy(sigma->0) = -846.37673668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3120456E-02 (-0.2182958E-03)
number of electron 560.0000348 magnetization
augmentation part 41.6575440 magnetization
Broyden mixing:
rms(total) = 0.92336E-02 rms(broyden)= 0.92063E-02
rms(prec ) = 0.12842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
3.0336 2.5526 1.2422 1.2422 1.1601 1.1601 0.8484 0.8484 0.7452 0.5470
0.5470 0.4958 0.4958 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78095.34873781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45205142
PAW double counting = 82235.99641016 -81839.35358867
entropy T*S EENTRO = 0.14215228
eigenvalues EBANDS = -5201.24203396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33276709 eV
energy without entropy = -846.47491937 energy(sigma->0) = -846.38015118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1630513E-02 (-0.5962286E-04)
number of electron 560.0000348 magnetization
augmentation part 41.6571147 magnetization
Broyden mixing:
rms(total) = 0.61101E-02 rms(broyden)= 0.60893E-02
rms(prec ) = 0.89923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
3.4267 2.5821 2.2385 1.2595 1.2595 1.0484 0.8360 0.8360 0.5464 0.5464
0.8391 0.7977 0.5096 0.5096 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78098.74071860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46609830
PAW double counting = 82250.93872637 -81854.29754995
entropy T*S EENTRO = 0.14279717
eigenvalues EBANDS = -5197.86473039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33439760 eV
energy without entropy = -846.47719477 energy(sigma->0) = -846.38199666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4016575E-02 (-0.5692654E-04)
number of electron 560.0000348 magnetization
augmentation part 41.6562418 magnetization
Broyden mixing:
rms(total) = 0.30837E-02 rms(broyden)= 0.30734E-02
rms(prec ) = 0.46027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
4.5978 2.6013 2.4389 1.2426 1.2426 0.5461 0.5461 0.8793 0.8793 1.0316
0.8997 0.7773 0.7773 0.5013 0.5013 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78106.10305734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48605087
PAW double counting = 82288.01042371 -81891.37223828
entropy T*S EENTRO = 0.14335848
eigenvalues EBANDS = -5190.52393110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33841417 eV
energy without entropy = -846.48177266 energy(sigma->0) = -846.38620034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1674558E-02 (-0.2781519E-04)
number of electron 560.0000348 magnetization
augmentation part 41.6563533 magnetization
Broyden mixing:
rms(total) = 0.24401E-02 rms(broyden)= 0.24304E-02
rms(prec ) = 0.31832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
5.1796 2.5008 2.5008 1.5706 1.5706 1.0532 1.0532 0.9323 0.9323 0.8039
0.8039 0.5462 0.5462 0.5908 0.5035 0.5035 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78109.44823731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49317453
PAW double counting = 82294.55780735 -81897.91963548
entropy T*S EENTRO = 0.14364150
eigenvalues EBANDS = -5187.18781882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34008873 eV
energy without entropy = -846.48373023 energy(sigma->0) = -846.38796923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1037218E-02 (-0.1336550E-04)
number of electron 560.0000348 magnetization
augmentation part 41.6563251 magnetization
Broyden mixing:
rms(total) = 0.38049E-02 rms(broyden)= 0.37915E-02
rms(prec ) = 0.43826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
5.7517 2.5893 2.5893 1.6319 1.6319 1.0506 1.0506 1.0634 1.0634 0.7702
0.7702 0.5460 0.5460 0.6025 0.6025 0.5010 0.5010 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78110.97405815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49413662
PAW double counting = 82295.34303549 -81898.70539616
entropy T*S EENTRO = 0.14380924
eigenvalues EBANDS = -5185.66363249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34112595 eV
energy without entropy = -846.48493519 energy(sigma->0) = -846.38906236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.4042043E-03 (-0.8500990E-05)
number of electron 560.0000348 magnetization
augmentation part 41.6563245 magnetization
Broyden mixing:
rms(total) = 0.26211E-02 rms(broyden)= 0.25924E-02
rms(prec ) = 0.32045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
6.1060 2.7180 2.5695 1.6734 1.6734 1.0563 1.0563 1.0623 1.0623 0.8355
0.8355 0.5461 0.5461 0.7181 0.7181 0.3065 0.5034 0.5034 0.5245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78111.36043113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49411077
PAW double counting = 82300.09872556 -81903.46162469
entropy T*S EENTRO = 0.14349914
eigenvalues EBANDS = -5185.27678930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34153015 eV
energy without entropy = -846.48502929 energy(sigma->0) = -846.38936320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.2483615E-03 (-0.3203277E-05)
number of electron 560.0000348 magnetization
augmentation part 41.6562474 magnetization
Broyden mixing:
rms(total) = 0.10534E-02 rms(broyden)= 0.10434E-02
rms(prec ) = 0.12500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
6.8829 3.0366 2.5346 1.8913 1.8913 1.1438 1.1438 1.0464 1.0464 0.5461
0.5461 0.8318 0.8318 0.8311 0.8311 0.3065 0.5053 0.5053 0.5820 0.5356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78111.72645345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49373416
PAW double counting = 82300.26457529 -81903.62782383
entropy T*S EENTRO = 0.14345585
eigenvalues EBANDS = -5184.91024602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34177852 eV
energy without entropy = -846.48523437 energy(sigma->0) = -846.38959713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1995331E-03 (-0.1774895E-05)
number of electron 560.0000348 magnetization
augmentation part 41.6562150 magnetization
Broyden mixing:
rms(total) = 0.10173E-02 rms(broyden)= 0.10134E-02
rms(prec ) = 0.11524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
7.4661 3.2121 2.4656 2.4656 1.5657 1.2127 1.2127 1.0965 1.0965 1.0089
0.8749 0.8749 0.5461 0.5461 0.7586 0.7586 0.3065 0.5070 0.5070 0.5593
0.5593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78111.94792052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49358926
PAW double counting = 82300.76039662 -81904.12376891
entropy T*S EENTRO = 0.14337255
eigenvalues EBANDS = -5184.68862653
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34197805 eV
energy without entropy = -846.48535060 energy(sigma->0) = -846.38976890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7617888E-04 (-0.8145153E-06)
number of electron 560.0000348 magnetization
augmentation part 41.6561785 magnetization
Broyden mixing:
rms(total) = 0.79108E-03 rms(broyden)= 0.78359E-03
rms(prec ) = 0.94743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
7.6875 3.5453 2.4543 2.4543 1.6547 1.6547 1.0932 1.0932 1.0210 1.0210
0.9282 0.9282 0.8189 0.8189 0.5461 0.5461 0.7356 0.3065 0.6445 0.5052
0.5052 0.5170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78112.03042154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49378437
PAW double counting = 82299.25195216 -81902.61521839
entropy T*S EENTRO = 0.14337505
eigenvalues EBANDS = -5184.60650538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34205423 eV
energy without entropy = -846.48542928 energy(sigma->0) = -846.38984591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3592188E-04 (-0.4749478E-06)
number of electron 560.0000348 magnetization
augmentation part 41.6561955 magnetization
Broyden mixing:
rms(total) = 0.25094E-03 rms(broyden)= 0.24523E-03
rms(prec ) = 0.28777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
7.8133 3.5659 2.4305 2.3984 2.3984 1.3552 1.1568 1.1568 1.0460 1.0460
0.5461 0.5461 0.8356 0.8356 0.9812 0.9812 0.8520 0.8520 0.3065 0.6188
0.5053 0.5053 0.5147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78112.00148320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49356890
PAW double counting = 82299.01340133 -81902.37661088
entropy T*S EENTRO = 0.14330111
eigenvalues EBANDS = -5184.63524690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34209015 eV
energy without entropy = -846.48539126 energy(sigma->0) = -846.38985719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1413625E-04 (-0.2587160E-06)
number of electron 560.0000348 magnetization
augmentation part 41.6562039 magnetization
Broyden mixing:
rms(total) = 0.20498E-03 rms(broyden)= 0.20434E-03
rms(prec ) = 0.23104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
7.7970 3.8288 2.5357 2.5357 2.4407 1.2962 1.2683 1.2683 1.1734 1.1734
0.9979 0.9979 0.8885 0.8885 0.8341 0.8341 0.5461 0.5461 0.3065 0.6959
0.6286 0.5052 0.5052 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78112.00980633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49366326
PAW double counting = 82298.80536362 -81902.16846688
entropy T*S EENTRO = 0.14327654
eigenvalues EBANDS = -5184.62711399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34210429 eV
energy without entropy = -846.48538083 energy(sigma->0) = -846.38986313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6684248E-05 (-0.9127419E-07)
number of electron 560.0000348 magnetization
augmentation part 41.6562039 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.30380850
-Hartree energ DENC = -78112.00966330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49376752
PAW double counting = 82298.71012167 -81902.07316460
entropy T*S EENTRO = 0.14325919
eigenvalues EBANDS = -5184.62741095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34211097 eV
energy without entropy = -846.48537016 energy(sigma->0) = -846.38986403
--------------------------------------------------------------------------------------------------------
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 -90.0820 2 -90.0940 3 -90.1515 4 -89.8968 5 -89.9676
6 -90.0845 7 -90.2784 8 -90.0261 9 -90.0470 10 -89.6747
11 -89.8967 12 -90.2294 13 -90.0826 14 -90.0049 15 -90.2088
16 -90.0531 17 -90.9830 18 -89.9007 19 -90.1715 20 -90.0506
21 -90.2497 22 -90.0022 23 -89.9766 24 -90.5483 25 -89.9017
26 -90.3432 27 -90.0620 28 -91.0743 29 -90.6444 30 -90.4521
31 -90.2910 32 -75.4499 33 -76.0911 34 -75.9668 35 -76.0143
36 -76.4469 37 -75.9235 38 -75.9609 39 -75.6374 40 -75.9629
41 -76.0825 42 -75.9846 43 -75.6912 44 -75.9554 45 -76.2437
46 -75.9287 47 -76.5116 48 -75.4319 49 -75.9251 50 -75.9218
51 -75.8065 52 -76.4345 53 -76.0360 54 -75.9793 55 -76.1034
56 -75.9704 57 -76.1045 58 -75.9808 59 -76.1454 60 -75.9183
61 -75.8864 62 -76.3388 63 -75.4385 64 -76.2589 65 -75.9263
66 -76.7058 67 -76.4794 68 -76.1896 69 -75.9239 70 -76.3947
71 -75.9811 72 -76.1976 73 -75.9753 74 -76.3407 75 -76.0004
76 -76.5003 77 -76.0490 78 -76.1416 79 -75.4362 80 -75.8722
81 -75.9064 82 -76.3553 83 -76.4847 84 -75.9853 85 -75.9552
86 -76.7524 87 -75.9908 88 -76.3376 89 -75.9875 90 -76.2477
91 -75.9322 92 -76.1334 93 -75.9483 94 -75.9247 95 -76.3276
96 -76.2124 97 -76.1335 98 -76.1900 99 -75.6430 100 -75.8370
101 -75.9233 102 -38.9311 103 -40.6795 104 -38.9442 105 -40.6595
106 -38.9132 107 -40.7057 108 -38.9315 109 -40.7127 110 -40.1698
111 -40.2040 112 -40.3957 113 -40.0425 114 -39.7761 115 -40.1837
116 -39.8559 117 -39.8031
E-fermi : -2.2799 XC(G=0): -6.1329 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1928 2.00000
2 -21.6670 2.00000
3 -21.6066 2.00000
4 -21.5072 2.00000
5 -21.4937 2.00000
6 -21.3802 2.00000
7 -21.3603 2.00000
8 -21.3232 2.00000
9 -21.2940 2.00000
10 -21.2721 2.00000
11 -21.2537 2.00000
12 -21.2318 2.00000
13 -21.1818 2.00000
14 -21.0864 2.00000
15 -20.9950 2.00000
16 -20.9456 2.00000
17 -20.9003 2.00000
18 -20.8958 2.00000
19 -20.8023 2.00000
20 -20.7982 2.00000
21 -20.7508 2.00000
22 -20.7432 2.00000
23 -20.7261 2.00000
24 -20.6854 2.00000
25 -20.5668 2.00000
26 -20.4947 2.00000
27 -20.4444 2.00000
28 -20.3944 2.00000
29 -20.3430 2.00000
30 -20.3089 2.00000
31 -20.2848 2.00000
32 -20.2556 2.00000
33 -20.2169 2.00000
34 -20.1547 2.00000
35 -20.1353 2.00000
36 -20.0929 2.00000
37 -20.0915 2.00000
38 -20.0777 2.00000
39 -20.0445 2.00000
40 -20.0302 2.00000
41 -20.0022 2.00000
42 -19.9246 2.00000
43 -19.9060 2.00000
44 -19.8967 2.00000
45 -19.8608 2.00000
46 -19.8234 2.00000
47 -19.8004 2.00000
48 -19.7749 2.00000
49 -19.7421 2.00000
50 -19.7204 2.00000
51 -19.7111 2.00000
52 -19.6959 2.00000
53 -19.6892 2.00000
54 -19.6851 2.00000
55 -19.6632 2.00000
56 -19.6487 2.00000
57 -19.6445 2.00000
58 -19.6379 2.00000
59 -19.6149 2.00000
60 -19.6140 2.00000
61 -19.6080 2.00000
62 -19.5957 2.00000
63 -19.5926 2.00000
64 -19.5789 2.00000
65 -19.5620 2.00000
66 -19.5438 2.00000
67 -19.5283 2.00000
68 -19.5219 2.00000
69 -19.5081 2.00000
70 -19.3682 2.00000
71 -11.5171 2.00000
72 -11.0866 2.00000
73 -11.0148 2.00000
74 -10.7800 2.00000
75 -10.7436 2.00000
76 -10.7147 2.00000
77 -10.6818 2.00000
78 -10.6467 2.00000
79 -10.6028 2.00000
80 -10.4896 2.00000
81 -10.3186 2.00000
82 -9.9435 2.00000
83 -9.9278 2.00000
84 -9.8789 2.00000
85 -9.7856 2.00000
86 -9.7637 2.00000
87 -9.7296 2.00000
88 -9.6789 2.00000
89 -9.6669 2.00000
90 -9.5798 2.00000
91 -9.5362 2.00000
92 -9.2617 2.00000
93 -9.0080 2.00000
94 -8.8818 2.00000
95 -8.8673 2.00000
96 -8.7741 2.00000
97 -8.7219 2.00000
98 -8.7050 2.00000
99 -8.6131 2.00000
100 -8.5742 2.00000
101 -8.5412 2.00000
102 -8.4872 2.00000
103 -8.4076 2.00000
104 -8.3656 2.00000
105 -8.2882 2.00000
106 -8.2328 2.00000
107 -8.1506 2.00000
108 -8.1194 2.00000
109 -8.0252 2.00000
110 -7.9988 2.00000
111 -7.9924 2.00000
112 -7.9640 2.00000
113 -7.8910 2.00000
114 -7.8796 2.00000
115 -7.8552 2.00000
116 -7.8191 2.00000
117 -7.7959 2.00000
118 -7.7789 2.00000
119 -7.7418 2.00000
120 -7.7009 2.00000
121 -7.6809 2.00000
122 -7.6375 2.00000
123 -7.6220 2.00000
124 -7.5851 2.00000
125 -7.5759 2.00000
126 -7.5187 2.00000
127 -7.4997 2.00000
128 -7.4686 2.00000
129 -7.4546 2.00000
130 -7.4360 2.00000
131 -7.3829 2.00000
132 -7.3781 2.00000
133 -7.3338 2.00000
134 -7.3138 2.00000
135 -7.3063 2.00000
136 -7.2175 2.00000
137 -7.1743 2.00000
138 -7.1572 2.00000
139 -6.9569 2.00000
140 -6.8692 2.00000
141 -6.7245 2.00000
142 -6.3500 2.00000
143 -6.0584 2.00000
144 -5.8220 2.00000
145 -5.7160 2.00000
146 -5.6787 2.00000
147 -5.6383 2.00000
148 -5.5844 2.00000
149 -5.4965 2.00000
150 -5.4628 2.00000
151 -5.4185 2.00000
152 -5.3917 2.00000
153 -5.3674 2.00000
154 -5.3314 2.00000
155 -5.3112 2.00000
156 -5.2790 2.00000
157 -5.2565 2.00000
158 -5.2489 2.00000
159 -5.2236 2.00000
160 -5.2064 2.00000
161 -5.1888 2.00000
162 -5.1437 2.00000
163 -5.1200 2.00000
164 -5.1064 2.00000
165 -5.0866 2.00000
166 -5.0758 2.00000
167 -5.0603 2.00000
168 -4.9701 2.00000
169 -4.9421 2.00000
170 -4.9353 2.00000
171 -4.9027 2.00000
172 -4.8889 2.00000
173 -4.8648 2.00000
174 -4.8246 2.00000
175 -4.8048 2.00000
176 -4.7969 2.00000
177 -4.7712 2.00000
178 -4.7371 2.00000
179 -4.6927 2.00000
180 -4.6846 2.00000
181 -4.6548 2.00000
182 -4.6310 2.00000
183 -4.6219 2.00000
184 -4.6097 2.00000
185 -4.5643 2.00000
186 -4.5451 2.00000
187 -4.5341 2.00000
188 -4.5183 2.00000
189 -4.5181 2.00000
190 -4.4966 2.00000
191 -4.4926 2.00000
192 -4.4305 2.00000
193 -4.4105 2.00000
194 -4.3912 2.00000
195 -4.3878 2.00000
196 -4.3818 2.00000
197 -4.3446 2.00000
198 -4.3293 2.00000
199 -4.3051 2.00000
200 -4.2659 2.00000
201 -4.2364 2.00000
202 -4.1993 2.00000
203 -4.1651 2.00000
204 -4.1446 2.00000
205 -4.1254 2.00000
206 -4.1122 2.00000
207 -4.0931 2.00000
208 -4.0616 2.00000
209 -4.0547 2.00000
210 -4.0361 2.00000
211 -4.0188 2.00000
212 -3.9963 2.00000
213 -3.9648 2.00000
214 -3.8966 2.00000
215 -3.8722 2.00000
216 -3.8501 2.00000
217 -3.8359 2.00000
218 -3.7876 2.00000
219 -3.7734 2.00000
220 -3.7523 2.00000
221 -3.7414 2.00000
222 -3.7335 2.00000
223 -3.7264 2.00000
224 -3.6719 2.00000
225 -3.6413 2.00000
226 -3.6137 2.00000
227 -3.5972 2.00000
228 -3.5901 2.00000
229 -3.5825 2.00000
230 -3.5552 2.00000
231 -3.5457 2.00000
232 -3.5364 2.00000
233 -3.5258 2.00000
234 -3.5029 2.00000
235 -3.4700 2.00000
236 -3.4127 2.00000
237 -3.3994 2.00000
238 -3.3859 2.00000
239 -3.3728 2.00000
240 -3.3481 2.00000
241 -3.3406 2.00000
242 -3.3070 2.00000
243 -3.2763 2.00000
244 -3.2616 2.00000
245 -3.2259 2.00000
246 -3.1859 2.00000
247 -3.1702 2.00000
248 -3.1549 2.00000
249 -3.1377 2.00000
250 -3.1320 2.00000
251 -3.1025 2.00000
252 -3.0963 2.00000
253 -3.0592 2.00000
254 -3.0465 2.00000
255 -3.0217 2.00000
256 -2.9904 2.00001
257 -2.9742 2.00001
258 -2.9441 2.00003
259 -2.9384 2.00003
260 -2.9268 2.00005
261 -2.9255 2.00005
262 -2.9005 2.00010
263 -2.8621 2.00030
264 -2.8586 2.00033
265 -2.8336 2.00064
266 -2.8145 2.00103
267 -2.7425 2.00513
268 -2.7221 2.00763
269 -2.6895 2.01365
270 -2.6504 2.02500
271 -2.6420 2.02807
272 -2.5840 2.05346
273 -2.5268 2.07089
274 -2.5174 2.07046
275 -2.4791 2.04941
276 -2.4745 2.04419
277 -2.4338 1.96363
278 -2.4153 1.90304
279 -2.3806 1.74407
280 -2.3714 1.69157
281 2.6639 -0.00000
282 3.1252 0.00000
283 3.6358 0.00000
284 3.9998 0.00000
285 4.3812 0.00000
286 4.4004 0.00000
287 4.4864 0.00000
288 4.5671 0.00000
289 4.6347 0.00000
290 4.8092 0.00000
291 4.9522 0.00000
292 4.9828 0.00000
293 5.1127 0.00000
294 5.2513 0.00000
295 5.3029 0.00000
296 5.3496 0.00000
297 5.3974 0.00000
298 5.4439 0.00000
299 5.5099 0.00000
300 5.5449 0.00000
301 5.5641 0.00000
302 5.6723 0.00000
303 5.7657 0.00000
304 5.8145 0.00000
305 5.8402 0.00000
306 5.9303 0.00000
307 6.0069 0.00000
308 6.1186 0.00000
309 6.1401 0.00000
310 6.2121 0.00000
311 6.2343 0.00000
312 6.2914 0.00000
313 6.3286 0.00000
314 6.3647 0.00000
315 6.4083 0.00000
316 6.4444 0.00000
317 6.4757 0.00000
318 6.4921 0.00000
319 6.5559 0.00000
320 6.5691 0.00000
321 6.6146 0.00000
322 6.6202 0.00000
323 6.6348 0.00000
324 6.7016 0.00000
325 6.7203 0.00000
326 6.7589 0.00000
327 6.8009 0.00000
328 6.8139 0.00000
329 6.8718 0.00000
330 6.8762 0.00000
331 6.9107 0.00000
332 6.9431 0.00000
333 6.9549 0.00000
334 7.0088 0.00000
335 7.0335 0.00000
336 7.0699 0.00000
337 7.1170 0.00000
338 7.1308 0.00000
339 7.1598 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1748 2.00000
2 -21.6986 2.00000
3 -21.5740 2.00000
4 -21.5110 2.00000
5 -21.4548 2.00000
6 -21.4363 2.00000
7 -21.4028 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57531.53564 57590.97335-69027.39389 2.10279 303.95141 -171.56678
Hartree 67654.76931 67348.53967-56891.12708 23.46344 297.53888 -66.08937
E(xc) -2610.75959 -2608.82307 -2610.42921 0.82281 -0.10412 -0.41320
Local ************************118027.12201 -0.99217 -605.34508 196.39437
n-local -802.76733 -794.87002 -778.12583 -9.20980 -0.98661 -2.89053
augment 337.12765 330.96941 328.72862 -0.36653 0.37929 2.88517
Kinetic 10560.21707 10461.32809 10422.95076 -7.75050 3.93204 43.44047
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2655244 -27.0499760 -44.6774229 8.0700548 -0.6341963 1.7601225
in kB -11.7151079 -19.4825190 -32.1785402 5.8123894 -0.4567746 1.2677135
external PRESSURE = -21.1253890 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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-.356E+02 0.773E+02 0.131E+03 0.451E+02 -.964E+02 -.118E+03 -.945E+01 0.191E+02 -.132E+02 0.112E-02 0.133E-03 -.558E-03
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0.690E+02 -.475E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.202E-03 0.123E-03 -.480E-03
0.539E+02 -.190E+02 -.119E+03 -.670E+02 0.328E+02 0.133E+03 0.132E+02 -.138E+02 -.144E+02 0.380E-03 -.260E-03 0.300E-04
0.601E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.622E-03 -.215E-03 0.189E-03
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-.805E-01 0.700E+02 0.696E+03 0.499E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.179E-03 -.422E-03 -.112E-03
0.647E+01 0.609E+02 -.125E+03 -.106E+02 -.767E+02 0.110E+03 0.542E+01 0.155E+02 0.123E+02 -.152E-02 -.333E-03 0.111E-02
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.610E-03 -.299E-03 0.146E-03
-.394E+01 -.146E+03 -.321E+03 -.323E+01 0.167E+03 0.335E+03 0.713E+01 -.210E+02 -.137E+02 -.335E-04 0.258E-03 0.139E-02
-.308E+02 0.589E+02 0.147E+03 0.360E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.793E-03 -.595E-04 0.294E-03
0.182E+02 0.216E+03 -.895E+03 -.255E+02 -.240E+03 0.909E+03 0.731E+01 0.242E+02 -.140E+02 0.345E-03 0.519E-03 0.216E-02
-.144E+02 -.618E+02 0.290E+03 0.178E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 0.102E-03 -.143E-03 -.165E-03
0.803E+02 0.123E+03 -.991E+03 -.927E+02 -.126E+03 0.102E+04 0.122E+02 0.332E+01 -.285E+02 0.909E-03 0.680E-03 0.281E-02
0.711E+02 -.474E+02 0.905E+03 -.932E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.324E-03 -.292E-03 -.698E-04
0.452E+02 -.573E+02 -.112E+03 -.564E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.260E-03 0.259E-03 0.459E-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 -.611E-03 0.196E-03 0.820E-04
-.745E+00 0.267E+01 -.490E+03 0.200E+01 -.171E+02 0.479E+03 -.142E+01 0.145E+02 0.106E+02 -.595E-03 -.260E-03 0.220E-02
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.226E-03 0.428E-03 -.431E-03
-.603E+02 -.362E+02 0.813E+02 0.754E+02 0.483E+02 -.943E+02 -.151E+02 -.119E+02 0.129E+02 -.404E-03 0.314E-03 0.442E-03
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0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.161E+00 0.151E+02 0.361E+01 0.212E-03 0.208E-03 -.190E-03
0.461E+02 0.638E+02 -.179E+03 -.599E+02 -.771E+02 0.163E+03 0.130E+02 0.135E+02 0.176E+02 -.802E-03 0.268E-03 0.121E-02
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.604E-03 0.323E-03 0.741E-04
0.267E+02 0.169E+02 -.388E+03 -.368E+02 -.103E+02 0.400E+03 0.100E+02 -.659E+01 -.119E+02 -.238E-04 -.158E-03 0.109E-02
-.360E+02 0.230E+02 0.127E+03 0.457E+02 -.304E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.108E-02 0.139E-03 0.354E-03
0.671E+02 -.110E+03 -.640E+03 -.855E+02 0.110E+03 0.619E+03 0.185E+02 -.119E+00 0.206E+02 -.132E-03 -.999E-03 0.424E-02
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.414E-04 0.263E-03 0.405E-04
0.439E+02 -.132E+03 -.844E+03 -.172E+02 0.116E+03 0.845E+03 -.271E+02 0.170E+02 0.162E+00 0.121E-02 -.858E-03 0.369E-02
0.707E+02 0.970E+02 -.915E+03 -.783E+02 -.100E+03 0.928E+03 0.755E+01 0.324E+01 -.132E+02 0.172E-02 0.219E-02 0.365E-02
0.929E+01 -.137E+02 -.501E+03 -.302E+02 0.382E+02 0.494E+03 0.209E+02 -.244E+02 0.693E+01 0.138E-02 0.639E-03 0.261E-02
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0.818E+02 -.147E+03 -.684E+03 -.946E+02 0.169E+03 0.657E+03 0.127E+02 -.225E+02 0.273E+02 0.193E-03 -.259E-03 0.270E-02
-.110E+03 0.100E+03 -.919E+03 0.104E+03 -.134E+03 0.935E+03 0.736E+01 0.336E+02 -.151E+02 -.761E-03 0.439E-03 -.654E-04
0.143E+03 -.132E+03 -.857E+03 -.171E+03 0.151E+03 0.841E+03 0.283E+02 -.185E+02 0.163E+02 0.447E-03 -.171E-02 -.396E-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 0.162E-03 0.222E-03 -.112E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.218E-04 0.664E-04 -.218E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.163E-04 0.737E-04 -.862E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.462E-05 -.842E-04 -.191E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.805E-04 -.627E-04 -.344E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.575E-05 0.772E-04 -.195E-03
-.286E+02 0.393E+02 -.275E+02 0.338E+02 -.425E+02 0.231E+02 -.530E+01 0.323E+01 0.461E+01 0.228E-03 -.311E-04 0.225E-03
0.451E+02 0.540E+02 -.948E+02 -.508E+02 -.586E+02 0.914E+02 0.573E+01 0.460E+01 0.339E+01 -.180E-03 -.913E-04 0.301E-03
0.479E+02 -.758E+02 -.145E+03 -.528E+02 0.824E+02 0.145E+03 0.498E+01 -.656E+01 0.541E+00 -.663E-04 -.172E-03 0.248E-03
-.253E+02 0.747E+02 -.160E+03 0.275E+02 -.824E+02 0.160E+03 -.227E+01 0.777E+01 -.317E+00 -.664E-04 0.156E-03 0.470E-03
0.258E+02 -.436E+01 -.196E+03 -.301E+02 0.187E+01 0.202E+03 0.425E+01 0.255E+01 -.646E+01 0.357E-04 -.291E-04 0.310E-03
-.805E+02 -.488E+02 -.159E+03 0.873E+02 0.539E+02 0.160E+03 -.664E+01 -.503E+01 -.107E+01 -.122E-02 -.909E-03 -.143E-03
-.557E+01 -.721E+01 -.192E+03 0.733E+01 0.662E+01 0.198E+03 -.190E+01 0.537E+00 -.719E+01 0.844E-04 -.211E-03 -.110E-02
0.423E+02 -.724E+02 -.200E+03 -.441E+02 0.758E+02 0.204E+03 0.216E+01 -.424E+01 -.593E+01 0.362E-03 -.447E-03 0.328E-03
-----------------------------------------------------------------------------------------------
-.907E+02 -.832E+02 0.429E+02 -.192E-12 0.682E-12 -.966E-12 0.907E+02 0.832E+02 -.429E+02 0.183E-02 -.148E-02 0.774E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.030495 0.051444 0.014826
3.58959 1.21708 7.20073 -0.065703 -0.049527 0.026185
2.96418 0.86840 14.27429 0.070875 0.110837 0.096199
0.92656 3.88259 3.51145 -0.028999 0.000529 0.090721
0.85831 3.73111 10.84176 0.026511 0.325917 -0.459677
3.37277 3.62283 5.36114 0.018483 0.007894 0.071573
3.33724 3.42407 12.60170 -0.010778 0.016597 -0.144125
1.20356 6.15965 8.95365 -0.036395 -0.127122 0.093094
3.64701 6.09212 7.18926 0.025736 0.013238 0.110756
3.10320 5.82833 14.42510 0.059069 0.034780 -0.335786
1.05408 8.74028 3.43899 0.011718 0.004613 0.100087
0.80825 8.54511 10.86511 0.333639 -0.103945 -0.018140
3.45220 8.50379 5.35799 -0.001271 -0.043148 0.090852
3.32021 8.19377 12.62157 -0.003083 -0.129159 0.043452
6.03615 1.69686 9.06506 0.065282 -0.082920 -0.230250
8.42030 0.97298 7.22532 0.076554 0.001098 -0.006118
7.91503 1.18953 14.45141 -0.087049 0.092430 0.054123
5.76205 3.60490 3.48479 0.010778 0.024207 0.087939
5.79472 4.14746 10.80471 -0.198047 0.865592 -0.289892
8.20043 3.39586 5.38124 0.034926 -0.001627 0.098365
8.11630 3.44628 12.56067 -0.016736 0.007915 0.047943
6.10805 6.62384 9.02796 -0.049442 -0.074925 0.100507
8.48264 5.90085 7.15209 -0.004207 0.030179 0.083380
7.90807 6.39208 15.29558 0.439801 0.179413 -0.065124
5.83325 8.48218 3.46283 -0.000745 0.018500 0.094141
5.69748 9.02149 10.85720 0.405425 -0.660452 0.538362
8.29882 8.29484 5.30974 0.012093 -0.014642 0.127369
8.14413 8.34167 12.77269 -0.006373 -0.116381 0.087138
9.39968 3.78454 15.24337 -0.104749 0.059841 -0.048697
5.29602 2.15381 15.30211 -0.050402 -0.333844 -0.369677
5.92224 4.83240 16.85772 -0.720316 0.268338 0.581999
0.64439 0.17696 2.42622 -0.009523 -0.008783 -0.035874
0.74100 0.30869 10.27768 -0.120676 -0.008610 -0.053393
2.88448 2.37469 6.29324 -0.004445 0.040614 -0.020810
2.97635 1.84568 12.95044 -0.010957 -0.099732 0.139353
1.45151 2.64674 2.52576 0.007537 0.005078 -0.046160
1.46876 2.72366 9.72716 -0.037419 -0.081465 -0.024399
4.02164 4.79926 6.28100 0.010338 -0.109010 -0.059424
3.46495 4.31014 13.96998 -0.054040 0.069619 -0.024435
4.47974 3.03892 4.31776 0.056794 -0.022528 -0.052178
4.31661 3.68215 11.26569 -0.502525 -0.637499 1.456066
2.11706 4.27240 4.55941 -0.071573 0.018339 -0.055713
1.88450 3.96173 12.05265 -0.093793 -0.010722 -0.040191
2.55190 0.71329 8.35220 0.038174 -0.001444 -0.025477
1.47134 0.72068 14.92522 0.055418 0.005800 -0.048428
0.08341 1.43866 7.87971 -0.021823 0.022902 -0.033570
8.73118 2.25514 15.41496 -0.037702 -0.002401 0.006269
0.44175 5.09899 2.57529 0.006350 -0.001626 -0.022462
0.63773 5.16482 10.10864 -0.230564 0.096917 -0.308543
2.95125 7.26048 6.28911 -0.022994 0.083074 -0.068067
3.66520 6.71300 13.15730 -0.123547 -0.104610 0.075762
1.56248 7.45987 2.50371 0.003596 -0.015311 -0.038406
1.35048 7.61258 9.66019 -0.041239 0.084660 0.044525
4.05657 9.69745 6.29069 0.017880 -0.063051 -0.042894
3.63354 9.19268 13.86489 -0.006914 0.184009 0.051331
4.59099 7.91576 4.35308 0.062286 0.007002 -0.044815
4.23281 8.50859 11.33557 0.449092 0.236109 -0.493927
2.22236 9.13945 4.50719 -0.068730 0.020154 -0.057710
1.77537 8.44364 12.17608 -0.165862 0.037522 -0.067372
2.64685 5.65476 8.40204 0.023081 0.021229 -0.053176
0.22681 6.28753 7.66557 0.005553 0.041247 -0.049082
9.05033 5.29246 15.88233 -0.244460 -0.127805 0.000908
5.38392 9.65427 2.45359 0.029340 -0.018753 -0.032057
5.55520 0.81078 10.34841 0.081285 -0.059918 0.258270
7.91224 1.92803 6.01403 -0.024430 0.062928 -0.027710
7.62217 1.95157 13.02307 -0.033920 0.004209 0.042745
6.28554 2.33641 2.54176 -0.005711 -0.008172 -0.037996
6.36658 3.19261 9.61539 0.061892 -0.050003 0.193543
8.51294 4.36385 6.64820 -0.007511 -0.107859 -0.088424
8.93100 4.18735 13.73288 -0.028850 -0.003485 0.001098
9.44878 3.23774 4.36018 0.095647 -0.017626 -0.079710
9.16950 3.21020 11.41731 1.250054 -0.291797 -1.845241
6.92645 3.97821 4.56292 -0.073185 0.021136 -0.054138
6.83140 4.25818 12.05575 -0.034734 0.017975 0.021980
7.34095 0.97883 8.43504 -0.104517 0.031267 0.071876
6.49653 0.96723 15.26855 0.040580 0.253947 0.108629
4.89956 1.84076 7.92183 0.041744 0.014462 0.055989
3.85180 1.44609 15.53414 -0.202643 -0.046451 -0.034029
5.34721 4.79373 2.48188 0.014700 0.009510 -0.051444
5.67529 5.67096 10.26805 -0.178836 0.030001 -0.308595
7.99725 6.80777 5.89551 -0.019681 0.073660 -0.067661
8.05802 6.99553 13.74789 -0.165796 0.090549 -0.049384
6.32564 7.19929 2.52386 0.010278 -0.000997 -0.035156
6.26555 8.12359 9.63228 -0.017384 0.117942 -0.052291
8.61515 9.23336 6.60173 0.004802 -0.074999 -0.062263
8.62871 9.53738 13.90536 -0.090547 -0.022661 0.045804
9.54610 8.16156 4.28925 0.096445 -0.006393 -0.075724
9.07397 8.10290 11.39116 -0.799612 0.223557 1.845335
7.02883 8.89158 4.49465 -0.087565 0.051811 -0.079286
6.70922 8.85030 12.16719 -0.033442 0.001599 0.034944
7.51065 6.08997 8.43386 -0.005632 -0.014151 -0.022740
6.48376 5.62873 15.53071 0.112289 0.121564 -0.127260
5.01577 6.66898 7.83504 -0.029367 0.016049 -0.077040
3.91117 6.01221 15.83095 -0.385061 0.628580 0.620279
5.42056 3.35322 16.36102 -0.078779 0.026498 0.119459
5.29327 2.67416 13.73296 0.032912 0.103551 -0.071184
8.09692 7.60982 16.37844 -0.033240 0.141260 0.090593
1.17825 3.56018 15.75176 0.060502 0.029240 0.018913
1.56152 6.32639 14.60200 -0.093779 0.000807 0.011271
7.13520 4.40340 17.87404 0.764830 -0.252793 0.332823
4.93129 5.67828 17.93748 0.514991 -0.357951 0.828709
0.95210 1.12076 2.52247 -0.001137 -0.006529 0.006131
1.89314 2.93082 1.70904 0.006587 -0.012064 0.021420
0.88183 5.99330 2.57623 -0.001323 -0.010649 0.011733
1.99364 7.70856 1.66965 0.000932 -0.009339 0.036611
5.71907 0.84666 2.54068 0.000769 -0.016045 -0.011679
6.66177 2.60193 1.68657 0.001302 -0.006305 0.026294
5.72170 5.71592 2.54705 0.005195 -0.009069 0.008965
6.71525 7.45201 1.67072 0.007487 -0.012252 0.032944
5.98230 2.24950 13.16966 -0.084572 0.016840 0.130979
0.79182 0.16408 14.49269 0.027988 0.020661 0.011069
7.49803 8.37143 16.28755 0.039797 -0.018699 0.037970
1.43160 2.61297 15.77630 -0.005044 0.019004 -0.008332
1.07346 6.00515 15.38413 -0.074821 0.060365 -0.019144
7.88681 5.00435 17.98346 0.108900 0.060865 -0.015388
5.21179 5.58752 18.89423 -0.138047 -0.059340 -1.340851
3.59573 6.58214 16.58715 0.384503 -0.810883 -1.030877
-----------------------------------------------------------------------------------
total drift: 0.014828 0.010106 0.079502
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3421109702 eV
energy without entropy= -846.4853701624 energy(sigma->0) = -846.38986403
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.992 0.526 2.140
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.468 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.986 0.500 2.115
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 0.530 2.160
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 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.519 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.560 2.232
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.933 0.458 2.010
25 0.629 0.983 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 1.913
29 0.622 0.952 0.469 2.043
30 0.623 0.968 0.489 2.080
31 0.615 0.935 0.463 2.013
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 2.995 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.235 2.974 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.237 2.999 0.006 4.242
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 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 2.987 0.006 4.232
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 2.986 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.946 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 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.237 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.945 0.007 4.192
77 1.231 3.006 0.005 4.241
78 1.242 2.973 0.007 4.222
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 2.961 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 2.947 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.958 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.973 0.007 4.220
93 1.230 3.008 0.005 4.243
94 1.240 2.967 0.009 4.215
95 1.228 3.003 0.004 4.235
96 1.245 2.978 0.010 4.233
97 1.244 2.954 0.011 4.209
98 1.246 2.957 0.011 4.214
99 1.244 2.964 0.011 4.219
100 1.244 2.964 0.011 4.219
101 1.248 2.919 0.010 4.177
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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.146 0.005 0.000 0.152
117 0.143 0.005 0.000 0.148
--------------------------------------------------
tot 108.11 239.21 16.07 363.39
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1072.419
User time (sec): 865.054
System time (sec): 207.366
Elapsed time (sec): 1072.873
Maximum memory used (kb): 948656.
Average memory used (kb): N/A
Minor page faults: 330816
Major page faults: 0
Voluntary context switches: 25220