iterations/neb0_image08_iter80_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 2025.07.02 03:34:20
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 0.302 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 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 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.314 0.597 0.613- 39 1.62 94 1.62 99 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 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.58 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 0.814 0.661 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.546- 90 1.63 82 1.66 88 1.70 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.612 0.494 0.721- 95 1.64 92 1.66 100 1.66 101 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.188 0.552- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.351 0.441 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.149 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 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 0.369 0.688 0.559- 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 0.944 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.871 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.927 0.544 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.431 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 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.106 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.720 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 0.880 0.980 0.595- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.63 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.584 0.666- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.671- 117 0.97 10 1.62
95 0.556 0.345 0.699- 30 1.61 31 1.64
96 0.540 0.278 0.586- 110 0.98 30 1.65
97 0.837 0.786 0.700- 112 0.97 24 1.64
98 0.121 0.369 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.63
100 0.741 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.574 0.765- 116 0.97 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.611 0.233 0.563- 96 0.98
111 0.079 0.016 0.619- 45 0.98
112 0.773 0.863 0.698- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.108 0.618 0.657- 99 0.98
115 0.815 0.520 0.767- 100 0.97
116 0.539 0.571 0.804- 101 0.97
117 0.369 0.662 0.705- 94 0.97
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
0.302444610 0.089300200 0.609140020
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341536660 0.349128900 0.537000090
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.313839240 0.596756810 0.613130930
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339268350 0.842379010 0.538512650
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.809612830 0.124703060 0.617854870
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832697850 0.354300020 0.536197900
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813740280 0.660683310 0.654057460
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834470620 0.856756210 0.545560670
0.963620380 0.390380030 0.650797310
0.539632970 0.223648780 0.653197380
0.611716360 0.494317520 0.721258240
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304118730 0.187552220 0.552145590
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.350974110 0.441026670 0.594939000
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192653880 0.405683430 0.514220800
0.261885800 0.073200270 0.356510000
0.149481210 0.073536140 0.636870350
0.008559350 0.147641230 0.336342060
0.895970740 0.233166200 0.658470490
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.368550050 0.687511370 0.558924730
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373120570 0.944155880 0.591947680
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180632870 0.870778130 0.519987880
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927395940 0.544448060 0.678232370
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.779751830 0.202278910 0.556777350
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915792370 0.430804750 0.586185260
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700768390 0.437683560 0.514590200
0.753356380 0.100451130 0.360046030
0.664544110 0.105687180 0.653214320
0.502812360 0.188906410 0.338139770
0.390651970 0.152188700 0.662931590
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823516100 0.719975250 0.587451730
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880422370 0.979718730 0.594807160
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687722530 0.908370220 0.519409050
0.770772090 0.624976230 0.359995680
0.667309900 0.583665080 0.665799100
0.514737690 0.684396840 0.334435130
0.401905270 0.615604140 0.671470190
0.555629630 0.345202660 0.699283400
0.540125430 0.278285780 0.586411910
0.837189690 0.786013290 0.700056840
0.120565610 0.369088120 0.672361380
0.156030010 0.648869460 0.622313450
0.741268480 0.453006760 0.764006090
0.503909630 0.574353450 0.765143180
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
0.611160420 0.233234410 0.563227910
0.079480290 0.016350580 0.618666750
0.773487400 0.862637450 0.697601630
0.147767640 0.272286240 0.673683340
0.107675700 0.618303070 0.656513420
0.814591930 0.520052470 0.766599600
0.538842190 0.570952730 0.803988850
0.368501970 0.662316610 0.705239680
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
0.30244461 0.08930020 0.60914002
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34153666 0.34912890 0.53700009
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31383924 0.59675681 0.61313093
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33926835 0.84237901 0.53851265
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.80961283 0.12470306 0.61785487
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83269785 0.35430002 0.53619790
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81374028 0.66068331 0.65405746
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83447062 0.85675621 0.54556067
0.96362038 0.39038003 0.65079731
0.53963297 0.22364878 0.65319738
0.61171636 0.49431752 0.72125824
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30411873 0.18755222 0.55214559
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35097411 0.44102667 0.59493900
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19265388 0.40568343 0.51422080
0.26188580 0.07320027 0.35651000
0.14948121 0.07353614 0.63687035
0.00855935 0.14764123 0.33634206
0.89597074 0.23316620 0.65847049
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36855005 0.68751137 0.55892473
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37312057 0.94415588 0.59194768
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18063287 0.87077813 0.51998788
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92739594 0.54444806 0.67823237
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.77975183 0.20227891 0.55677735
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91579237 0.43080475 0.58618526
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70076839 0.43768356 0.51459020
0.75335638 0.10045113 0.36004603
0.66454411 0.10568718 0.65321432
0.50281236 0.18890641 0.33813977
0.39065197 0.15218870 0.66293159
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82351610 0.71997525 0.58745173
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88042237 0.97971873 0.59480716
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68772253 0.90837022 0.51940905
0.77077209 0.62497623 0.35999568
0.66730990 0.58366508 0.66579910
0.51473769 0.68439684 0.33443513
0.40190527 0.61560414 0.67147019
0.55562963 0.34520266 0.69928340
0.54012543 0.27828578 0.58641191
0.83718969 0.78601329 0.70005684
0.12056561 0.36908812 0.67236138
0.15603001 0.64886946 0.62231345
0.74126848 0.45300676 0.76400609
0.50390963 0.57435345 0.76514318
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
0.61116042 0.23323441 0.56322791
0.07948029 0.01635058 0.61866675
0.77348740 0.86263745 0.69760163
0.14776764 0.27228624 0.67368334
0.10767570 0.61830307 0.65651342
0.81459193 0.52005247 0.76659960
0.53884219 0.57095273 0.80398885
0.36850197 0.66231661 0.70523968
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94711706 0.87016972 14.27073746
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32804251 3.40202372 12.58066627
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.05814998 5.81498932 14.36423523
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30593937 8.20841063 12.61610204
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.88912649 1.21514652 14.47490618
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11407431 3.45241277 12.56187282
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92934569 6.43790959 15.32304887
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13134875 8.34850667 12.78122080
9.38982534 3.80398793 15.24667112
5.25835634 2.17930528 15.30289920
5.96075996 4.81678810 16.89740724
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96343022 1.82756885 12.93549020
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.42000404 4.29750500 13.93804051
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87728106 3.95310916 12.04700035
2.55189904 0.71328685 8.35220220
1.45659274 0.71655968 14.92039476
0.08340505 1.43866339 7.87971415
8.73062560 2.27204607 15.42643593
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.59126962 6.69933079 13.09430972
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63580623 9.20015702 13.86796082
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76014449 8.48514075 12.18210966
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03684281 5.30527612 15.88941093
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.59815135 1.97107043 13.04400159
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92377391 4.19789934 13.73296069
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82851144 4.26492867 12.05565454
7.34094564 0.97882796 8.43504318
6.47553046 1.02984970 15.30329606
4.89956454 1.84076451 7.92183033
3.80663780 1.48297539 15.53094915
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02460440 7.01566923 13.76263115
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57911731 9.54669282 13.93495181
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70138840 8.85145010 12.16854901
7.51064989 6.08996838 8.43386359
6.50248120 5.68741931 15.59812826
5.01576877 6.66898182 7.83503921
3.91629356 5.99864373 15.73098874
5.41423292 3.36376518 16.38258772
5.26315503 2.71170569 13.73827058
8.15784424 7.65916502 16.40070763
1.17482988 3.59651275 15.75186725
1.52040635 6.32279166 14.57936037
7.22315728 4.41424283 17.89889019
4.91025669 5.59668381 17.92552958
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
5.95534270 2.27271073 13.19512324
0.77448138 0.15932528 14.49392665
7.53710874 8.40581536 16.34318776
1.43989517 2.65324425 15.78283771
1.04922648 6.02494297 15.38058632
7.93764444 5.06755768 17.95965012
5.25065073 5.56354611 18.83559350
3.59080112 6.45382499 16.52212955
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236725E+04 (-0.2386332E+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 = 46082.23142695
-Hartree energ DENC = -76188.20736325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96409531
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00794896
eigenvalues EBANDS = -1930.31488106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.72524539 eV
energy without entropy = 4236.73319436 energy(sigma->0) = 4236.72789505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4666749E+04 (-0.4568177E+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 = 46082.23142695
-Hartree energ DENC = -76188.20736325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96409531
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01172121
eigenvalues EBANDS = -6597.08393796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.02414133 eV
energy without entropy = -430.03586254 energy(sigma->0) = -430.02804840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129794E+03 (-0.5108293E+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 = 46082.23142695
-Hartree energ DENC = -76188.20736325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96409531
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18280036
eigenvalues EBANDS = -7110.23443724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.00356147 eV
energy without entropy = -943.18636182 energy(sigma->0) = -943.06449492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1217782E+02 (-0.1213356E+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 = 46082.23142695
-Hartree energ DENC = -76188.20736325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96409531
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18636870
eigenvalues EBANDS = -7122.41582633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18138221 eV
energy without entropy = -955.36775091 energy(sigma->0) = -955.24350511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3936131E+00 (-0.3930893E+00)
number of electron 560.0000412 magnetization
augmentation part 51.8859533 magnetization
Broyden mixing:
rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01
rms(prec ) = 0.84373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -76188.20736325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96409531
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18629658
eigenvalues EBANDS = -7122.80936727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57499527 eV
energy without entropy = -955.76129185 energy(sigma->0) = -955.63709413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079914E+03 (-0.4715608E+02)
number of electron 560.0000344 magnetization
augmentation part 42.2476704 magnetization
Broyden mixing:
rms(total) = 0.37631E+01 rms(broyden)= 0.37608E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -77513.82822307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81269238
PAW double counting = 45895.39007098 -45498.75905468
entropy T*S EENTRO = 0.06377028
eigenvalues EBANDS = -5749.21142812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58357428 eV
energy without entropy = -847.64734456 energy(sigma->0) = -847.60483104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5798623E+00 (-0.1486063E+01)
number of electron 560.0000344 magnetization
augmentation part 41.5610750 magnetization
Broyden mixing:
rms(total) = 0.14778E+01 rms(broyden)= 0.14776E+01
rms(prec ) = 0.15074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
1.2855 1.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -77731.84745332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96606321
PAW double counting = 65496.62071359 -65099.66826883
entropy T*S EENTRO = 0.09390575
eigenvalues EBANDS = -5542.11727035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00371201 eV
energy without entropy = -847.09761776 energy(sigma->0) = -847.03501392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3327113E+00 (-0.1617968E+00)
number of electron 560.0000347 magnetization
augmentation part 41.7833492 magnetization
Broyden mixing:
rms(total) = 0.60113E+00 rms(broyden)= 0.60105E+00
rms(prec ) = 0.62040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
1.0783 1.0783 2.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -77844.75435629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00628666
PAW double counting = 75870.53630459 -75473.60541095
entropy T*S EENTRO = 0.04530983
eigenvalues EBANDS = -5432.84773246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67100068 eV
energy without entropy = -846.71631051 energy(sigma->0) = -846.68610396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.9033680E-01 (-0.7092045E-01)
number of electron 560.0000344 magnetization
augmentation part 41.7012528 magnetization
Broyden mixing:
rms(total) = 0.15786E+00 rms(broyden)= 0.15749E+00
rms(prec ) = 0.17642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
2.4580 1.1209 1.1209 0.8202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -77967.50416651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25250088
PAW double counting = 82809.53360972 -82413.17112908
entropy T*S EENTRO = 0.09185129
eigenvalues EBANDS = -5314.73192813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58066389 eV
energy without entropy = -846.67251517 energy(sigma->0) = -846.61128098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.3256798E-01 (-0.2025174E-01)
number of electron 560.0000347 magnetization
augmentation part 41.6768510 magnetization
Broyden mixing:
rms(total) = 0.14700E+00 rms(broyden)= 0.14635E+00
rms(prec ) = 0.16500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
2.5277 1.1387 1.1387 0.6616 0.6616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -77988.76646719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07774486
PAW double counting = 83078.55714644 -82682.19501845
entropy T*S EENTRO = 0.12635483
eigenvalues EBANDS = -5294.29645434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54809590 eV
energy without entropy = -846.67445074 energy(sigma->0) = -846.59021418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.1609677E-01 (-0.1540613E-01)
number of electron 560.0000344 magnetization
augmentation part 41.6755479 magnetization
Broyden mixing:
rms(total) = 0.89342E-01 rms(broyden)= 0.88700E-01
rms(prec ) = 0.10904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
2.5365 1.3398 1.0590 0.8277 0.8277 0.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78003.20820423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32914020
PAW double counting = 83176.34139658 -82779.96003674
entropy T*S EENTRO = 0.13030972
eigenvalues EBANDS = -5280.11320259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53199914 eV
energy without entropy = -846.66230885 energy(sigma->0) = -846.57543571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.9208567E-02 (-0.1286167E-01)
number of electron 560.0000344 magnetization
augmentation part 41.6739781 magnetization
Broyden mixing:
rms(total) = 0.78399E-01 rms(broyden)= 0.78003E-01
rms(prec ) = 0.92138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
2.5560 1.3749 1.0607 0.8349 0.8349 0.4859 0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78011.58022209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45281791
PAW double counting = 82959.73685064 -82563.30723059
entropy T*S EENTRO = 0.13524087
eigenvalues EBANDS = -5271.90884525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52279057 eV
energy without entropy = -846.65803144 energy(sigma->0) = -846.56787086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.7200774E-02 (-0.3908487E-02)
number of electron 560.0000344 magnetization
augmentation part 41.6707212 magnetization
Broyden mixing:
rms(total) = 0.47247E-01 rms(broyden)= 0.47008E-01
rms(prec ) = 0.59882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1201
2.5367 2.1365 1.0281 1.0281 0.6644 0.6644 0.5629 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78019.63908611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53646516
PAW double counting = 82888.08982611 -82491.63780413
entropy T*S EENTRO = 0.14031536
eigenvalues EBANDS = -5263.95390413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51558980 eV
energy without entropy = -846.65590516 energy(sigma->0) = -846.56236158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.8352634E-03 (-0.3666556E-02)
number of electron 560.0000345 magnetization
augmentation part 41.6710005 magnetization
Broyden mixing:
rms(total) = 0.65577E-01 rms(broyden)= 0.65118E-01
rms(prec ) = 0.85172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
2.5479 2.2357 1.0067 1.0067 0.7809 0.7809 0.5735 0.5735 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78034.61692553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65845425
PAW double counting = 82566.98684265 -82170.46249572
entropy T*S EENTRO = 0.14566311
eigenvalues EBANDS = -5249.17489124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51475453 eV
energy without entropy = -846.66041765 energy(sigma->0) = -846.56330891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7258603E-02 (-0.2122372E-02)
number of electron 560.0000345 magnetization
augmentation part 41.6712834 magnetization
Broyden mixing:
rms(total) = 0.18362E-01 rms(broyden)= 0.17905E-01
rms(prec ) = 0.27948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
2.5087 2.5087 1.0249 1.0249 1.0478 1.0478 0.5609 0.5609 0.5041 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78044.30436597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70901359
PAW double counting = 82483.22799896 -82086.67736169
entropy T*S EENTRO = 0.14562909
eigenvalues EBANDS = -5239.55700785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50749593 eV
energy without entropy = -846.65312502 energy(sigma->0) = -846.55603896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1563328E-02 (-0.9908569E-03)
number of electron 560.0000344 magnetization
augmentation part 41.6717402 magnetization
Broyden mixing:
rms(total) = 0.24651E-01 rms(broyden)= 0.24524E-01
rms(prec ) = 0.31899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0763
2.6270 2.5940 1.1158 1.1158 0.8917 0.8917 0.8443 0.5527 0.5527 0.3875
0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78054.54989195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74971485
PAW double counting = 82424.04764999 -82027.47719942
entropy T*S EENTRO = 0.14808541
eigenvalues EBANDS = -5229.37601608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50905926 eV
energy without entropy = -846.65714467 energy(sigma->0) = -846.55842106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.7005566E-04 (-0.5764398E-03)
number of electron 560.0000344 magnetization
augmentation part 41.6720339 magnetization
Broyden mixing:
rms(total) = 0.12365E-01 rms(broyden)= 0.12255E-01
rms(prec ) = 0.18209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
2.8487 2.5521 1.1125 1.1125 1.1325 1.1325 0.7618 0.7618 0.5566 0.5566
0.3973 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78061.51950954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79021157
PAW double counting = 82403.44470377 -82006.86238829
entropy T*S EENTRO = 0.14821239
eigenvalues EBANDS = -5222.45895717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50912932 eV
energy without entropy = -846.65734171 energy(sigma->0) = -846.55853345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2601950E-02 (-0.2663648E-03)
number of electron 560.0000344 magnetization
augmentation part 41.6721622 magnetization
Broyden mixing:
rms(total) = 0.12801E-01 rms(broyden)= 0.12764E-01
rms(prec ) = 0.16576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
3.3045 2.5832 1.3843 1.2299 1.2299 1.1487 0.7361 0.7361 0.7256 0.5414
0.5414 0.4074 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78070.58560274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82576804
PAW double counting = 82418.39170250 -82021.80369094
entropy T*S EENTRO = 0.14889308
eigenvalues EBANDS = -5213.43739915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51173127 eV
energy without entropy = -846.66062435 energy(sigma->0) = -846.56136229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3332459E-02 (-0.1203005E-03)
number of electron 560.0000344 magnetization
augmentation part 41.6710396 magnetization
Broyden mixing:
rms(total) = 0.86044E-02 rms(broyden)= 0.85915E-02
rms(prec ) = 0.10947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
3.7422 2.6218 2.1954 1.0211 1.0211 0.9928 0.9863 0.9863 0.7078 0.7078
0.5511 0.5511 0.4074 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78079.27489847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85355585
PAW double counting = 82428.65345014 -82032.06322294
entropy T*S EENTRO = 0.14996252
eigenvalues EBANDS = -5204.78250878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51506372 eV
energy without entropy = -846.66502625 energy(sigma->0) = -846.56505123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2685142E-02 (-0.1124768E-03)
number of electron 560.0000344 magnetization
augmentation part 41.6708477 magnetization
Broyden mixing:
rms(total) = 0.61111E-02 rms(broyden)= 0.60370E-02
rms(prec ) = 0.76342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
4.0078 2.5967 2.3991 1.1844 1.1844 1.0383 1.0383 0.9094 0.7170 0.7170
0.5417 0.5417 0.6091 0.4015 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78084.12926130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86040232
PAW double counting = 82455.92797433 -82059.34124564
entropy T*S EENTRO = 0.15034499
eigenvalues EBANDS = -5199.93456149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51774887 eV
energy without entropy = -846.66809385 energy(sigma->0) = -846.56786386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1596136E-02 (-0.3521679E-04)
number of electron 560.0000344 magnetization
augmentation part 41.6708691 magnetization
Broyden mixing:
rms(total) = 0.52116E-02 rms(broyden)= 0.52064E-02
rms(prec ) = 0.62662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
4.9688 2.6499 2.2843 1.2507 1.1711 1.1711 0.9983 0.9983 0.8265 0.8265
0.6620 0.6620 0.5503 0.5503 0.4044 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78086.43238083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86331340
PAW double counting = 82469.31489877 -82072.73076224
entropy T*S EENTRO = 0.15056130
eigenvalues EBANDS = -5197.63357334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51934500 eV
energy without entropy = -846.66990630 energy(sigma->0) = -846.56953210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.1296625E-02 (-0.1647126E-04)
number of electron 560.0000344 magnetization
augmentation part 41.6703504 magnetization
Broyden mixing:
rms(total) = 0.26764E-02 rms(broyden)= 0.26632E-02
rms(prec ) = 0.32308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
5.7601 2.6687 2.4391 1.4808 1.0869 1.0869 1.0693 1.0693 0.8636 0.8636
0.7635 0.6958 0.6958 0.5476 0.5476 0.4041 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78088.59491090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86793219
PAW double counting = 82468.93143281 -82072.34861810
entropy T*S EENTRO = 0.15058369
eigenvalues EBANDS = -5195.47565925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52064163 eV
energy without entropy = -846.67122531 energy(sigma->0) = -846.57083619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.6023524E-03 (-0.1209001E-04)
number of electron 560.0000344 magnetization
augmentation part 41.6702397 magnetization
Broyden mixing:
rms(total) = 0.18164E-02 rms(broyden)= 0.18027E-02
rms(prec ) = 0.21665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
6.3337 2.7854 2.5693 1.7583 1.2098 1.2098 1.0094 1.0094 0.9953 0.8410
0.8410 0.5485 0.5485 0.6380 0.6380 0.6240 0.2670 0.4040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78089.27869646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86707622
PAW double counting = 82473.79064183 -82077.20887315
entropy T*S EENTRO = 0.15036681
eigenvalues EBANDS = -5194.79035717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52124398 eV
energy without entropy = -846.67161079 energy(sigma->0) = -846.57136625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.4354313E-03 (-0.3902617E-05)
number of electron 560.0000344 magnetization
augmentation part 41.6705362 magnetization
Broyden mixing:
rms(total) = 0.18570E-02 rms(broyden)= 0.18540E-02
rms(prec ) = 0.20780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
6.8702 3.0464 2.5625 2.2240 1.1437 1.1437 1.0673 0.9699 0.9699 0.8899
0.8899 0.6721 0.6721 0.5467 0.5467 0.6948 0.2670 0.4041 0.5501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78089.68394436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86493552
PAW double counting = 82475.09747035 -82078.51600562
entropy T*S EENTRO = 0.15026721
eigenvalues EBANDS = -5194.38300046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52167941 eV
energy without entropy = -846.67194662 energy(sigma->0) = -846.57176848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1975639E-03 (-0.1433865E-05)
number of electron 560.0000344 magnetization
augmentation part 41.6705116 magnetization
Broyden mixing:
rms(total) = 0.99627E-03 rms(broyden)= 0.99468E-03
rms(prec ) = 0.11210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
7.2543 3.1599 2.5847 2.2039 1.0274 1.0274 1.1956 1.1956 1.0745 0.9061
0.9061 0.7624 0.7624 0.7362 0.7362 0.5475 0.5475 0.2670 0.4040 0.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78089.88543795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86438321
PAW double counting = 82472.51404446 -82075.93265718
entropy T*S EENTRO = 0.15029341
eigenvalues EBANDS = -5194.18110085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52187698 eV
energy without entropy = -846.67217038 energy(sigma->0) = -846.57197478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.9128125E-04 (-0.1146531E-05)
number of electron 560.0000344 magnetization
augmentation part 41.6705564 magnetization
Broyden mixing:
rms(total) = 0.51105E-03 rms(broyden)= 0.50923E-03
rms(prec ) = 0.60758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
7.4217 3.2831 2.5642 2.0972 2.0972 1.0431 1.0431 1.1565 1.1565 0.9759
0.8254 0.8254 0.8083 0.8083 0.7034 0.7034 0.5475 0.5475 0.2670 0.4041
0.5190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78089.94223641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86430407
PAW double counting = 82471.70118136 -82075.11977190
entropy T*S EENTRO = 0.15026744
eigenvalues EBANDS = -5194.12431075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52196826 eV
energy without entropy = -846.67223569 energy(sigma->0) = -846.57205740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.6932459E-04 (-0.4106596E-06)
number of electron 560.0000344 magnetization
augmentation part 41.6705080 magnetization
Broyden mixing:
rms(total) = 0.27217E-03 rms(broyden)= 0.27043E-03
rms(prec ) = 0.34917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
7.8261 3.7634 2.5695 2.5695 2.2029 1.0346 1.0346 1.1287 1.0782 1.0782
0.8477 0.8477 0.8717 0.8717 0.7618 0.7029 0.7029 0.5475 0.5475 0.2670
0.4040 0.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78089.96750259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86498584
PAW double counting = 82470.43975452 -82073.85828141
entropy T*S EENTRO = 0.15023243
eigenvalues EBANDS = -5194.09982432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52203758 eV
energy without entropy = -846.67227001 energy(sigma->0) = -846.57211506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2787398E-04 (-0.2653641E-06)
number of electron 560.0000344 magnetization
augmentation part 41.6704946 magnetization
Broyden mixing:
rms(total) = 0.23644E-03 rms(broyden)= 0.23533E-03
rms(prec ) = 0.26350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
7.8487 3.9117 2.5969 2.5969 2.0720 1.2197 1.2197 1.0658 1.0658 1.1248
1.0066 0.8538 0.8538 0.8134 0.8134 0.5475 0.5475 0.6903 0.6903 0.7164
0.2670 0.4040 0.5247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78089.98435142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86493126
PAW double counting = 82469.81217593 -82073.23056875
entropy T*S EENTRO = 0.15018932
eigenvalues EBANDS = -5194.08303974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52206546 eV
energy without entropy = -846.67225477 energy(sigma->0) = -846.57212856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4756177E-05 (-0.1338921E-06)
number of electron 560.0000344 magnetization
augmentation part 41.6704946 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46082.23142695
-Hartree energ DENC = -78089.98276756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86487998
PAW double counting = 82469.89071724 -82073.30902609
entropy T*S EENTRO = 0.15017060
eigenvalues EBANDS = -5194.08464232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52207021 eV
energy without entropy = -846.67224081 energy(sigma->0) = -846.57212708
--------------------------------------------------------------------------------------------------------
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 -90.0958 2 -90.1170 3 -90.1548 4 -89.9221 5 -89.9603
6 -90.1097 7 -90.2615 8 -90.0553 9 -90.0696 10 -89.6200
11 -89.9219 12 -90.2169 13 -90.1074 14 -90.0388 15 -90.2277
16 -90.0785 17 -90.9869 18 -89.9256 19 -90.1915 20 -90.0774
21 -90.2638 22 -90.0165 23 -90.0017 24 -90.5247 25 -89.9269
26 -90.3469 27 -90.0898 28 -91.1081 29 -90.6357 30 -90.4566
31 -90.1798 32 -75.4760 33 -76.0729 34 -75.9914 35 -76.0193
36 -76.4687 37 -75.9568 38 -75.9845 39 -75.6588 40 -75.9905
41 -76.1285 42 -76.0110 43 -75.7241 44 -75.9789 45 -76.2137
46 -75.9563 47 -76.4906 48 -75.4586 49 -75.9435 50 -75.9451
51 -75.8555 52 -76.4558 53 -76.0835 54 -76.0027 55 -76.1308
56 -75.9975 57 -76.1074 58 -76.0071 59 -76.1724 60 -75.9446
61 -75.9147 62 -76.3422 63 -75.4649 64 -76.2717 65 -75.9526
66 -76.7221 67 -76.5008 68 -76.2098 69 -75.9504 70 -76.3861
71 -76.0095 72 -76.2119 73 -76.0031 74 -76.3457 75 -76.0217
76 -76.5323 77 -76.0706 78 -76.2002 79 -75.4624 80 -75.8791
81 -75.9331 82 -76.3930 83 -76.5064 84 -75.9972 85 -75.9844
86 -76.7074 87 -76.0200 88 -76.3213 89 -76.0160 90 -76.2714
91 -75.9514 92 -75.9665 93 -75.9652 94 -75.7508 95 -76.2840
96 -76.2994 97 -76.1454 98 -76.1710 99 -75.7341 100 -75.7198
101 -75.9862 102 -38.9551 103 -40.6981 104 -38.9685 105 -40.6780
106 -38.9370 107 -40.7239 108 -38.9551 109 -40.7314 110 -40.2612
111 -40.1841 112 -40.4210 113 -40.0391 114 -39.8484 115 -40.0666
116 -40.2471 117 -39.9673
E-fermi : -2.3075 XC(G=0): -6.1312 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2065 2.00000
2 -21.6884 2.00000
3 -21.6381 2.00000
4 -21.5319 2.00000
5 -21.4952 2.00000
6 -21.3850 2.00000
7 -21.3733 2.00000
8 -21.3478 2.00000
9 -21.3156 2.00000
10 -21.2815 2.00000
11 -21.2726 2.00000
12 -21.2554 2.00000
13 -21.1775 2.00000
14 -21.1087 2.00000
15 -21.0129 2.00000
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19 -20.8230 2.00000
20 -20.8167 2.00000
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24 -20.6956 2.00000
25 -20.5902 2.00000
26 -20.5234 2.00000
27 -20.4503 2.00000
28 -20.4073 2.00000
29 -20.3491 2.00000
30 -20.3294 2.00000
31 -20.3102 2.00000
32 -20.2804 2.00000
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34 -20.1888 2.00000
35 -20.1734 2.00000
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55 -19.6716 2.00000
56 -19.6693 2.00000
57 -19.6679 2.00000
58 -19.6587 2.00000
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60 -19.6389 2.00000
61 -19.6329 2.00000
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63 -19.6185 2.00000
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78 -10.6671 2.00000
79 -10.6270 2.00000
80 -10.5081 2.00000
81 -10.3383 2.00000
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84 -9.8919 2.00000
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88 -9.6964 2.00000
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93 -9.0086 2.00000
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98 -8.7257 2.00000
99 -8.6354 2.00000
100 -8.6019 2.00000
101 -8.5620 2.00000
102 -8.5098 2.00000
103 -8.4260 2.00000
104 -8.3246 2.00000
105 -8.2952 2.00000
106 -8.2403 2.00000
107 -8.1492 2.00000
108 -8.1102 2.00000
109 -8.0242 2.00000
110 -8.0168 2.00000
111 -8.0078 2.00000
112 -7.9877 2.00000
113 -7.9068 2.00000
114 -7.8836 2.00000
115 -7.8782 2.00000
116 -7.8380 2.00000
117 -7.8199 2.00000
118 -7.8029 2.00000
119 -7.7540 2.00000
120 -7.7233 2.00000
121 -7.6962 2.00000
122 -7.6568 2.00000
123 -7.6546 2.00000
124 -7.6103 2.00000
125 -7.5648 2.00000
126 -7.5393 2.00000
127 -7.5155 2.00000
128 -7.4803 2.00000
129 -7.4626 2.00000
130 -7.4369 2.00000
131 -7.4040 2.00000
132 -7.3829 2.00000
133 -7.3423 2.00000
134 -7.3383 2.00000
135 -7.3322 2.00000
136 -7.2442 2.00000
137 -7.2070 2.00000
138 -7.1839 2.00000
139 -6.9809 2.00000
140 -6.9102 2.00000
141 -6.7252 2.00000
142 -6.3723 2.00000
143 -6.0471 2.00000
144 -5.8247 2.00000
145 -5.7390 2.00000
146 -5.6688 2.00000
147 -5.6612 2.00000
148 -5.5799 2.00000
149 -5.5046 2.00000
150 -5.4783 2.00000
151 -5.4327 2.00000
152 -5.4124 2.00000
153 -5.3840 2.00000
154 -5.3490 2.00000
155 -5.3333 2.00000
156 -5.2852 2.00000
157 -5.2778 2.00000
158 -5.2730 2.00000
159 -5.2445 2.00000
160 -5.2152 2.00000
161 -5.2091 2.00000
162 -5.1611 2.00000
163 -5.1388 2.00000
164 -5.1276 2.00000
165 -5.1073 2.00000
166 -5.0961 2.00000
167 -5.0412 2.00000
168 -4.9975 2.00000
169 -4.9614 2.00000
170 -4.9304 2.00000
171 -4.9189 2.00000
172 -4.9046 2.00000
173 -4.8857 2.00000
174 -4.8376 2.00000
175 -4.8266 2.00000
176 -4.8172 2.00000
177 -4.7877 2.00000
178 -4.7623 2.00000
179 -4.7125 2.00000
180 -4.6994 2.00000
181 -4.6733 2.00000
182 -4.6482 2.00000
183 -4.6408 2.00000
184 -4.6201 2.00000
185 -4.5858 2.00000
186 -4.5644 2.00000
187 -4.5493 2.00000
188 -4.5396 2.00000
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190 -4.5165 2.00000
191 -4.4983 2.00000
192 -4.4487 2.00000
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194 -4.4188 2.00000
195 -4.4016 2.00000
196 -4.3918 2.00000
197 -4.3479 2.00000
198 -4.3353 2.00000
199 -4.3263 2.00000
200 -4.2736 2.00000
201 -4.2477 2.00000
202 -4.2151 2.00000
203 -4.1895 2.00000
204 -4.1631 2.00000
205 -4.1452 2.00000
206 -4.1331 2.00000
207 -4.1145 2.00000
208 -4.0810 2.00000
209 -4.0718 2.00000
210 -4.0556 2.00000
211 -4.0473 2.00000
212 -4.0209 2.00000
213 -3.9807 2.00000
214 -3.9142 2.00000
215 -3.8897 2.00000
216 -3.8712 2.00000
217 -3.8520 2.00000
218 -3.8081 2.00000
219 -3.7905 2.00000
220 -3.7730 2.00000
221 -3.7606 2.00000
222 -3.7418 2.00000
223 -3.7189 2.00000
224 -3.6817 2.00000
225 -3.6625 2.00000
226 -3.6303 2.00000
227 -3.6218 2.00000
228 -3.6018 2.00000
229 -3.5822 2.00000
230 -3.5738 2.00000
231 -3.5600 2.00000
232 -3.5527 2.00000
233 -3.5414 2.00000
234 -3.4901 2.00000
235 -3.4848 2.00000
236 -3.4266 2.00000
237 -3.4190 2.00000
238 -3.4062 2.00000
239 -3.3899 2.00000
240 -3.3684 2.00000
241 -3.3634 2.00000
242 -3.3240 2.00000
243 -3.2979 2.00000
244 -3.2814 2.00000
245 -3.2583 2.00000
246 -3.2160 2.00000
247 -3.1920 2.00000
248 -3.1700 2.00000
249 -3.1605 2.00000
250 -3.1522 2.00000
251 -3.1262 2.00000
252 -3.1074 2.00000
253 -3.0820 2.00000
254 -3.0558 2.00000
255 -3.0308 2.00000
256 -3.0076 2.00001
257 -2.9969 2.00001
258 -2.9643 2.00003
259 -2.9617 2.00004
260 -2.9438 2.00007
261 -2.9401 2.00007
262 -2.9023 2.00022
263 -2.8835 2.00036
264 -2.8573 2.00071
265 -2.8531 2.00079
266 -2.7962 2.00297
267 -2.7526 2.00723
268 -2.7197 2.01307
269 -2.7014 2.01764
270 -2.6625 2.03085
271 -2.6532 2.03468
272 -2.5895 2.06283
273 -2.5505 2.07089
274 -2.5398 2.06957
275 -2.5035 2.04587
276 -2.4904 2.02768
277 -2.4602 1.96014
278 -2.4386 1.88664
279 -2.4103 1.75510
280 -2.3977 1.68374
281 2.6741 -0.00000
282 3.1127 0.00000
283 3.6588 0.00000
284 4.0458 0.00000
285 4.3712 0.00000
286 4.3935 0.00000
287 4.4847 0.00000
288 4.5763 0.00000
289 4.6547 0.00000
290 4.8494 0.00000
291 4.9628 0.00000
292 5.0721 0.00000
293 5.1077 0.00000
294 5.2881 0.00000
295 5.2976 0.00000
296 5.3738 0.00000
297 5.3951 0.00000
298 5.4478 0.00000
299 5.5242 0.00000
300 5.5439 0.00000
301 5.5858 0.00000
302 5.7218 0.00000
303 5.7771 0.00000
304 5.8329 0.00000
305 5.8631 0.00000
306 5.9477 0.00000
307 6.0254 0.00000
308 6.1120 0.00000
309 6.1488 0.00000
310 6.2282 0.00000
311 6.2539 0.00000
312 6.2784 0.00000
313 6.3365 0.00000
314 6.3771 0.00000
315 6.4209 0.00000
316 6.4444 0.00000
317 6.4762 0.00000
318 6.4986 0.00000
319 6.5595 0.00000
320 6.5611 0.00000
321 6.6132 0.00000
322 6.6270 0.00000
323 6.6460 0.00000
324 6.7008 0.00000
325 6.7042 0.00000
326 6.7694 0.00000
327 6.7924 0.00000
328 6.8049 0.00000
329 6.8592 0.00000
330 6.8873 0.00000
331 6.9188 0.00000
332 6.9350 0.00000
333 6.9481 0.00000
334 7.0017 0.00000
335 7.0275 0.00000
336 7.0549 0.00000
337 7.0915 0.00000
338 7.1072 0.00000
339 7.1254 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1869 2.00000
2 -21.7350 2.00000
3 -21.5961 2.00000
4 -21.5323 2.00000
5 -21.4622 2.00000
6 -21.4434 2.00000
7 -21.4077 2.00000
8 -21.3363 2.00000
9 -21.2835 2.00000
10 -21.2583 2.00000
11 -21.2334 2.00000
12 -21.1948 2.00000
13 -21.1589 2.00000
14 -21.1406 2.00000
15 -21.1273 2.00000
16 -21.0938 2.00000
17 -21.0377 2.00000
18 -20.9847 2.00000
19 -20.8019 2.00000
20 -20.7728 2.00000
21 -20.7396 2.00000
22 -20.7349 2.00000
23 -20.6641 2.00000
24 -20.6238 2.00000
25 -20.5062 2.00000
26 -20.4856 2.00000
27 -20.4600 2.00000
28 -20.4323 2.00000
29 -20.4156 2.00000
30 -20.3747 2.00000
31 -20.2733 2.00000
32 -20.2377 2.00000
33 -20.1899 2.00000
34 -20.1769 2.00000
35 -20.1541 2.00000
36 -20.1505 2.00000
37 -20.1255 2.00000
38 -20.0669 2.00000
39 -20.0348 2.00000
40 -20.0143 2.00000
41 -19.9777 2.00000
42 -19.9468 2.00000
43 -19.9156 2.00000
44 -19.8976 2.00000
45 -19.8773 2.00000
46 -19.8641 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 57521.54219 57530.39347-68969.89290 29.33641 291.16368 -184.25247
Hartree 67630.17922 67291.60449-56831.85434 38.43381 283.97885 -70.87625
E(xc) -2611.17887 -2609.33395 -2610.86527 0.86564 -0.11436 -0.45623
Local ************************117912.69061 -42.68071 -577.39603 212.76081
n-local -802.51790 -794.90772 -778.70736 -8.73683 -0.89809 -2.93788
augment 337.04007 331.15909 328.68579 -0.49201 0.28694 2.95680
Kinetic 10560.12875 10465.81751 10424.88709 -10.06318 2.98887 44.86663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5669165 -25.3789263 -41.4591876 6.6631249 0.0098605 2.0614094
in kB -11.2119414 -18.2789594 -29.8606331 4.7990600 0.0071019 1.4847129
external PRESSURE = -19.7838447 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.126E+02 0.113E+03 -.344E+03 0.214E+01 -.128E+03 0.326E+03 0.105E+02 0.148E+02 0.187E+02 -.223E-03 0.328E-04 -.675E-03
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.713E-04 -.455E-03 0.853E-03
-.783E+02 -.451E+02 0.115E+03 0.963E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.527E-03 -.187E-03 -.141E-03
-.326E+02 0.437E+02 0.344E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.345E-03 -.174E-03 0.779E-03
-.618E+02 -.105E+03 -.485E+03 0.705E+02 0.129E+03 0.480E+03 -.864E+01 -.241E+02 0.555E+01 -.206E-03 -.666E-03 -.685E-03
-.403E-01 0.700E+02 0.696E+03 0.458E+00 -.869E+02 -.700E+03 -.324E+00 0.168E+02 0.342E+01 0.445E-03 -.440E-03 0.736E-03
0.105E+02 0.632E+02 -.126E+03 -.147E+02 -.790E+02 0.112E+03 0.530E+01 0.155E+02 0.123E+02 -.154E-03 -.116E-03 -.189E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.391E-03 -.269E-03 0.120E-02
-.465E+01 -.147E+03 -.323E+03 -.242E+01 0.168E+03 0.337E+03 0.708E+01 -.212E+02 -.138E+02 -.201E-03 -.297E-03 -.798E-03
-.309E+02 0.589E+02 0.146E+03 0.361E+02 -.741E+02 -.134E+03 -.528E+01 0.152E+02 -.119E+02 -.840E-03 0.294E-04 0.367E-03
0.183E+02 0.218E+03 -.898E+03 -.243E+02 -.241E+03 0.913E+03 0.612E+01 0.230E+02 -.154E+02 -.103E-03 0.341E-03 -.663E-03
-.149E+02 -.617E+02 0.290E+03 0.183E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 -.674E-04 -.167E-04 0.244E-03
0.792E+02 0.122E+03 -.991E+03 -.922E+02 -.124E+03 0.102E+04 0.130E+02 0.233E+01 -.286E+02 -.363E-04 0.228E-03 -.662E-03
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.168E-03 -.245E-03 0.163E-02
0.440E+02 -.578E+02 -.112E+03 -.552E+02 0.701E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 -.118E-03 -.830E-04 -.466E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.386E-03 0.234E-03 0.758E-03
0.694E+01 0.508E+01 -.491E+03 -.760E+01 -.201E+02 0.480E+03 0.662E+00 0.150E+02 0.106E+02 -.388E-03 0.106E-03 -.758E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.572E-04 0.844E-03 0.108E-02
-.610E+02 -.365E+02 0.803E+02 0.761E+02 0.485E+02 -.933E+02 -.151E+02 -.119E+02 0.129E+02 -.529E-03 0.279E-03 -.290E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.278E-03 0.201E-03 0.493E-03
-.103E+03 0.590E+02 -.646E+03 0.120E+03 -.671E+02 0.654E+03 -.179E+02 0.808E+01 -.784E+01 -.293E-03 0.487E-03 -.672E-03
0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.449E-03 0.330E-03 0.511E-03
0.493E+02 0.631E+02 -.183E+03 -.635E+02 -.764E+02 0.167E+03 0.132E+02 0.135E+02 0.173E+02 -.424E-03 0.270E-03 -.501E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.312E-03 0.272E-03 0.914E-03
0.263E+02 0.158E+02 -.390E+03 -.366E+02 -.924E+01 0.402E+03 0.102E+02 -.652E+01 -.121E+02 -.346E-03 0.344E-03 -.790E-03
-.359E+02 0.229E+02 0.127E+03 0.456E+02 -.303E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.844E-03 -.524E-04 0.399E-03
0.747E+02 -.117E+03 -.651E+03 -.938E+02 0.119E+03 0.632E+03 0.191E+02 -.190E+01 0.190E+02 0.321E-03 -.378E-03 -.443E-03
-.236E+02 -.526E+02 0.302E+03 0.293E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.167E-03 0.219E-03 0.227E-03
0.257E+02 -.137E+03 -.837E+03 0.464E+01 0.123E+03 0.833E+03 -.304E+02 0.144E+02 0.396E+01 -.331E-03 -.176E-03 -.152E-03
0.697E+02 0.948E+02 -.913E+03 -.780E+02 -.983E+02 0.926E+03 0.838E+01 0.340E+01 -.132E+02 -.133E-03 -.628E-03 -.444E-04
0.474E+01 -.171E+02 -.504E+03 -.254E+02 0.424E+02 0.496E+03 0.207E+02 -.253E+02 0.723E+01 0.809E-04 -.625E-03 -.865E-03
-.852E+02 -.170E+03 -.943E+03 0.115E+03 0.164E+03 0.967E+03 -.298E+02 0.592E+01 -.244E+02 -.229E-03 0.897E-04 -.544E-03
-.109E+03 0.892E+01 -.922E+03 0.131E+03 0.222E+02 0.932E+03 -.220E+02 -.311E+02 -.102E+02 -.550E-04 -.589E-03 0.198E-03
0.761E+02 -.149E+03 -.682E+03 -.890E+02 0.171E+03 0.655E+03 0.129E+02 -.219E+02 0.272E+02 0.821E-04 -.316E-03 -.293E-03
-.108E+03 0.991E+02 -.915E+03 0.103E+03 -.134E+03 0.931E+03 0.460E+01 0.346E+02 -.161E+02 0.152E-03 -.600E-03 0.237E-03
0.159E+03 -.127E+03 -.853E+03 -.192E+03 0.142E+03 0.837E+03 0.329E+02 -.154E+02 0.162E+02 -.976E-04 -.769E-03 0.322E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.744E-04 -.392E-03 0.629E-05
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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 0.698E-05 -.116E-04 0.153E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.264E-04 0.173E-03 0.165E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.106E-04 0.310E-04 0.164E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.696E-04 -.981E-04 -.647E-05
-.169E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.174E-04 0.103E-03 0.256E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.737E-04 0.165E-03 0.304E-04
-.299E+02 0.406E+02 -.294E+02 0.353E+02 -.440E+02 0.249E+02 -.541E+01 0.339E+01 0.451E+01 -.500E-04 -.103E-04 -.133E-03
0.457E+02 0.540E+02 -.949E+02 -.514E+02 -.586E+02 0.916E+02 0.577E+01 0.462E+01 0.334E+01 0.603E-04 0.151E-03 -.810E-04
0.501E+02 -.748E+02 -.148E+03 -.552E+02 0.812E+02 0.148E+03 0.517E+01 -.645E+01 0.262E+00 -.200E-04 0.645E-04 -.696E-04
-.260E+02 0.751E+02 -.160E+03 0.283E+02 -.829E+02 0.161E+03 -.237E+01 0.776E+01 -.371E+00 -.143E-04 0.285E-04 0.239E-05
0.233E+02 -.684E+01 -.197E+03 -.275E+02 0.449E+01 0.204E+03 0.412E+01 0.236E+01 -.663E+01 -.107E-03 -.152E-03 0.175E-03
-.768E+02 -.539E+02 -.156E+03 0.832E+02 0.594E+02 0.157E+03 -.629E+01 -.544E+01 -.647E+00 0.285E-03 0.111E-03 0.611E-04
-.111E+02 -.122E+02 -.196E+03 0.138E+02 0.120E+02 0.204E+03 -.271E+01 0.170E+00 -.782E+01 -.158E-04 -.108E-03 0.138E-03
0.443E+02 -.659E+02 -.207E+03 -.469E+02 0.698E+02 0.214E+03 0.257E+01 -.386E+01 -.704E+01 -.719E-04 0.162E-04 0.108E-03
-----------------------------------------------------------------------------------------------
-.952E+02 -.799E+02 0.493E+02 0.611E-12 -.213E-12 -.341E-12 0.952E+02 0.799E+02 -.493E+02 -.118E-03 -.301E-02 0.586E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.050471 0.005169 0.048156
3.58959 1.21708 7.20073 -0.061976 -0.049835 0.027653
2.94712 0.87017 14.27074 -0.055830 0.054112 0.063311
0.92656 3.88259 3.51145 -0.024980 -0.003541 0.085387
0.85831 3.73111 10.84176 -0.208749 0.290410 -0.681805
3.37277 3.62283 5.36114 0.018135 0.009489 0.075889
3.32804 3.40202 12.58067 -0.018676 -0.030451 -0.077332
1.20356 6.15965 8.95365 -0.040622 -0.160027 0.093292
3.64701 6.09212 7.18926 0.036350 0.017606 0.112693
3.05815 5.81499 14.36424 0.067385 0.105161 0.038225
1.05408 8.74028 3.43899 0.016746 0.000924 0.093903
0.80825 8.54511 10.86511 0.149244 0.043347 -0.088820
3.45220 8.50379 5.35799 -0.001670 -0.042990 0.096315
3.30594 8.20841 12.61610 -0.005903 -0.007797 0.003160
6.03615 1.69686 9.06506 0.065074 -0.089507 -0.221851
8.42030 0.97298 7.22532 0.069588 0.003887 0.001949
7.88913 1.21515 14.47491 0.064488 0.024668 0.007524
5.76205 3.60490 3.48479 0.012028 0.020059 0.081583
5.79472 4.14746 10.80471 -0.202851 0.894485 -0.320870
8.20043 3.39586 5.38124 0.033761 -0.002144 0.100499
8.11407 3.45241 12.56187 -0.022581 0.010756 0.003230
6.10805 6.62384 9.02796 -0.056486 -0.075968 0.117537
8.48264 5.90085 7.15209 -0.013511 0.030711 0.091822
7.92935 6.43791 15.32305 -0.021364 0.011586 0.067614
5.83325 8.48218 3.46283 -0.001020 0.013718 0.088092
5.69748 9.02149 10.85720 0.331018 -0.652504 0.495090
8.29882 8.29484 5.30974 0.010608 -0.016943 0.127569
8.13135 8.34851 12.78122 0.108767 0.053377 -0.014228
9.38983 3.80399 15.24667 -0.013107 -0.022135 -0.020141
5.25836 2.17931 15.30290 -0.029375 0.009157 0.012133
5.96076 4.81679 16.89741 0.067632 0.076417 0.109946
0.64439 0.17696 2.42622 -0.011227 -0.009345 -0.032960
0.74100 0.30869 10.27768 -0.135439 0.049145 -0.158499
2.88448 2.37469 6.29324 -0.005092 0.042072 -0.022439
2.96343 1.82757 12.93549 0.027003 -0.044267 0.036961
1.45151 2.64674 2.52576 0.005972 0.007832 -0.041782
1.46876 2.72366 9.72716 -0.032561 -0.082727 -0.058238
4.02164 4.79926 6.28100 0.008718 -0.110888 -0.060918
3.42000 4.29751 13.93804 0.010347 -0.025086 0.021420
4.47974 3.03892 4.31776 0.056631 -0.021495 -0.052079
4.31661 3.68215 11.26569 -0.478500 -0.683739 1.295921
2.11706 4.27240 4.55941 -0.072153 0.018693 -0.055714
1.87728 3.95311 12.04700 -0.000040 -0.003955 -0.000587
2.55190 0.71329 8.35220 0.042200 0.001889 -0.030833
1.45659 0.71656 14.92039 0.004949 -0.015256 -0.063220
0.08341 1.43866 7.87971 -0.020761 0.030870 -0.046925
8.73063 2.27205 15.42644 -0.042360 0.012504 -0.015201
0.44175 5.09899 2.57529 0.004343 -0.002305 -0.019338
0.63773 5.16482 10.10864 -0.232383 0.112406 -0.325036
2.95125 7.26048 6.28911 -0.024747 0.084211 -0.069621
3.59127 6.69933 13.09431 -0.005589 -0.058934 0.038915
1.56248 7.45987 2.50371 0.001868 -0.012600 -0.033877
1.35048 7.61258 9.66019 -0.016359 0.093323 0.104075
4.05657 9.69745 6.29069 0.017202 -0.063199 -0.044665
3.63581 9.20016 13.86796 0.004094 -0.044868 -0.022836
4.59099 7.91576 4.35308 0.062791 0.008267 -0.045308
4.23281 8.50859 11.33557 0.382286 0.272833 -0.463632
2.22236 9.13945 4.50719 -0.069782 0.020705 -0.057576
1.76014 8.48514 12.18211 0.043694 -0.008037 0.025075
2.64685 5.65476 8.40204 0.017630 0.022821 -0.052237
0.22681 6.28753 7.66557 0.011746 0.047603 -0.047399
9.03684 5.30528 15.88941 0.031066 -0.028941 -0.023294
5.38392 9.65427 2.45359 0.028661 -0.019165 -0.028863
5.55520 0.81078 10.34841 0.083429 -0.042248 0.243517
7.91224 1.92803 6.01403 -0.023984 0.064063 -0.029518
7.59815 1.97107 13.04400 -0.012603 0.003147 -0.016633
6.28554 2.33641 2.54176 -0.006969 -0.005679 -0.033676
6.36658 3.19261 9.61539 0.062958 -0.050473 0.199604
8.51294 4.36385 6.64820 -0.005961 -0.107680 -0.089678
8.92377 4.19790 13.73296 0.025505 0.019700 0.039501
9.44878 3.23774 4.36018 0.094016 -0.016511 -0.078712
9.16950 3.21020 11.41731 1.068708 -0.322864 -1.704627
6.92645 3.97821 4.56292 -0.072053 0.021751 -0.052399
6.82851 4.26493 12.05565 0.008760 -0.001952 0.019243
7.34095 0.97883 8.43504 -0.100418 0.032203 0.066195
6.47553 1.02985 15.30330 0.038814 -0.052892 -0.020419
4.89956 1.84076 7.92183 0.038861 0.016026 0.053256
3.80664 1.48298 15.53095 -0.010399 -0.042453 -0.018222
5.34721 4.79373 2.48188 0.013759 0.008985 -0.047563
5.67529 5.67096 10.26805 -0.192911 0.029637 -0.326777
7.99725 6.80777 5.89551 -0.018591 0.076193 -0.069998
8.02460 7.01567 13.76263 0.001112 -0.009336 0.011517
6.32564 7.19929 2.52386 0.009439 0.001840 -0.030719
6.26555 8.12359 9.63228 -0.017472 0.119872 -0.050851
8.61515 9.23336 6.60173 0.006363 -0.074411 -0.061154
8.57912 9.54669 13.93495 -0.003940 0.011774 -0.037268
9.54610 8.16156 4.28925 0.094294 -0.005272 -0.074064
9.07397 8.10290 11.39116 -1.019662 0.243833 2.097878
7.02883 8.89158 4.49465 -0.085558 0.052789 -0.077220
6.70139 8.85145 12.16855 -0.041806 0.024248 -0.006855
7.51065 6.08997 8.43386 0.001615 -0.015354 -0.030726
6.50248 5.68742 15.59813 0.042868 -0.040478 0.005785
5.01577 6.66898 7.83504 -0.034632 0.015643 -0.083785
3.91629 5.99864 15.73099 -0.076272 0.140582 0.051029
5.41423 3.36377 16.38259 0.053065 -0.075353 -0.029534
5.26316 2.71171 13.73827 -0.018710 0.035865 -0.026297
8.15784 7.65917 16.40071 0.001292 0.000943 -0.028904
1.17483 3.59651 15.75187 -0.014279 -0.027675 -0.003480
1.52041 6.32279 14.57936 -0.048868 0.013221 -0.043685
7.22316 4.41424 17.89889 -0.007755 -0.061241 -0.033438
4.91026 5.59668 17.92553 0.108297 -0.058268 -0.035180
0.95210 1.12076 2.52247 -0.000962 -0.003311 0.005074
1.89314 2.93082 1.70904 0.006757 -0.012138 0.018223
0.88183 5.99330 2.57623 -0.000484 -0.007309 0.010399
1.99364 7.70856 1.66965 0.001002 -0.009836 0.033748
5.71907 0.84666 2.54068 0.000989 -0.012886 -0.012657
6.66177 2.60193 1.68657 0.001542 -0.006282 0.023181
5.72170 5.71592 2.54705 0.005381 -0.006231 0.007801
6.71525 7.45201 1.67072 0.007583 -0.012731 0.030137
5.95534 2.27271 13.19512 0.049781 0.017768 -0.029166
0.77448 0.15933 14.49393 0.029548 0.031388 0.009471
7.53711 8.40582 16.34319 0.043764 -0.003694 0.020415
1.43990 2.65324 15.78284 0.006385 0.036100 0.000554
1.04923 6.02494 15.38059 -0.047576 0.011300 0.000819
7.93764 5.06756 17.95965 0.126156 -0.011441 -0.008351
5.25065 5.56355 18.83559 0.006059 -0.038067 0.020036
3.59080 6.45382 16.52213 -0.012102 -0.006366 -0.042640
-----------------------------------------------------------------------------------
total drift: 0.026753 -0.033467 0.064548
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5220702114 eV
energy without entropy= -846.6722408147 energy(sigma->0) = -846.57212708
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.981 0.498 2.110
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.995 0.509 2.136
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.125
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.528 2.156
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.636 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.934 0.459 2.010
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.424 1.904
29 0.622 0.951 0.470 2.042
30 0.624 0.970 0.492 2.086
31 0.618 0.940 0.463 2.020
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 3.000 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.983 0.007 4.231
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 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.953 0.006 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.953 0.006 4.200
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.952 0.005 4.195
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.984 0.010 4.234
95 1.228 3.002 0.004 4.234
96 1.246 2.978 0.011 4.235
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.213
99 1.244 2.962 0.010 4.217
100 1.244 2.953 0.011 4.208
101 1.248 2.945 0.011 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.161
117 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 108.14 239.29 16.10 363.53
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1092.794
User time (sec): 885.663
System time (sec): 207.131
Elapsed time (sec): 1093.444
Maximum memory used (kb): 945944.
Average memory used (kb): N/A
Minor page faults: 349464
Major page faults: 0
Voluntary context switches: 25239