./iterations/neb0_image08_iter36_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 07:34:59
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.352 0.538- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.598 0.614- 39 1.62 51 1.62 99 1.63 94 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.657 0.653- 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 1.67
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.855 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.542 0.222 0.653- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.608 0.495 0.720- 95 1.64 92 1.66 100 1.66 101 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.442 0.596- 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 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.689 0.562- 14 1.61 10 1.62
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.866 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 0.925 0.541 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 0.782 0.201 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.103 0.652- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 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 0.825 0.718 0.587- 28 1.65 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 0.884 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.67
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.665 0.580 0.664- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.674- 117 0.98 10 1.64
95 0.553 0.346 0.698- 30 1.62 31 1.64
96 0.543 0.276 0.586- 110 0.98 30 1.65
97 0.831 0.782 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.63
99 0.159 0.649 0.623- 114 0.98 10 1.63
100 0.735 0.451 0.764- 115 0.97 31 1.66
101 0.505 0.581 0.765- 116 0.98 31 1.67
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.613 0.230 0.562- 96 0.98
111 0.082 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.269 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.517 0.768- 100 0.97
116 0.536 0.573 0.804- 101 0.98
117 0.369 0.670 0.707- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.304121770 0.089913690 0.609514830
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342184260 0.351563580 0.537636960
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.317321240 0.597787150 0.614338530
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340371290 0.840722350 0.538918510
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811672570 0.122891030 0.617069230
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832792550 0.353756970 0.536210670
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812801220 0.657160810 0.653034420
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835497180 0.855392970 0.545394860
0.964038360 0.388485990 0.650680170
0.541993120 0.221602450 0.652616040
0.607994670 0.494942690 0.720448720
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305245690 0.189698600 0.553294810
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355154430 0.442240350 0.595905640
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192856270 0.406555520 0.514453210
0.261885800 0.073200270 0.356510000
0.151368980 0.073892760 0.636930080
0.008559350 0.147641230 0.336342060
0.895717330 0.231655160 0.658102580
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375308130 0.689199130 0.561613670
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372955230 0.944577900 0.591713600
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181461680 0.866481500 0.519729550
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925224350 0.541324840 0.678119830
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781770510 0.200511370 0.556110410
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916414980 0.429838760 0.586149200
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700729090 0.437205450 0.514731900
0.753356380 0.100451130 0.360046030
0.666701270 0.103142380 0.652489150
0.502812360 0.188906410 0.338139770
0.394187220 0.148614720 0.663193180
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.825154560 0.718288290 0.586829710
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.883996180 0.978775400 0.593941770
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688198150 0.908165780 0.519557150
0.770772090 0.624976230 0.359995680
0.665267790 0.580474800 0.664025570
0.514737690 0.684396840 0.334435130
0.402456690 0.615601270 0.674285760
0.552507700 0.345539390 0.698304930
0.542708040 0.275824660 0.585841040
0.831497060 0.781854950 0.699566730
0.120827080 0.366006530 0.672381730
0.159296950 0.649219810 0.623418020
0.735229350 0.451334470 0.764217410
0.504602290 0.581112770 0.764846170
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
0.613289070 0.230498630 0.562485840
0.081532390 0.016909560 0.618668430
0.769460270 0.859450260 0.695376430
0.146904550 0.268616890 0.673419610
0.109203320 0.616940050 0.656906770
0.809608580 0.517256900 0.767590880
0.535747800 0.572929370 0.804434190
0.369491660 0.670444820 0.706586650
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
0.30412177 0.08991369 0.60951483
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34218426 0.35156358 0.53763696
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31732124 0.59778715 0.61433853
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34037129 0.84072235 0.53891851
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81167257 0.12289103 0.61706923
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83279255 0.35375697 0.53621067
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81280122 0.65716081 0.65303442
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83549718 0.85539297 0.54539486
0.96403836 0.38848599 0.65068017
0.54199312 0.22160245 0.65261604
0.60799467 0.49494269 0.72044872
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30524569 0.18969860 0.55329481
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35515443 0.44224035 0.59590564
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19285627 0.40655552 0.51445321
0.26188580 0.07320027 0.35651000
0.15136898 0.07389276 0.63693008
0.00855935 0.14764123 0.33634206
0.89571733 0.23165516 0.65810258
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37530813 0.68919913 0.56161367
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37295523 0.94457790 0.59171360
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18146168 0.86648150 0.51972955
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92522435 0.54132484 0.67811983
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78177051 0.20051137 0.55611041
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91641498 0.42983876 0.58614920
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70072909 0.43720545 0.51473190
0.75335638 0.10045113 0.36004603
0.66670127 0.10314238 0.65248915
0.50281236 0.18890641 0.33813977
0.39418722 0.14861472 0.66319318
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82515456 0.71828829 0.58682971
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88399618 0.97877540 0.59394177
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68819815 0.90816578 0.51955715
0.77077209 0.62497623 0.35999568
0.66526779 0.58047480 0.66402557
0.51473769 0.68439684 0.33443513
0.40245669 0.61560127 0.67428576
0.55250770 0.34553939 0.69830493
0.54270804 0.27582466 0.58584104
0.83149706 0.78185495 0.69956673
0.12082708 0.36600653 0.67238173
0.15929695 0.64921981 0.62341802
0.73522935 0.45133447 0.76421741
0.50460229 0.58111277 0.76484617
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
0.61328907 0.23049863 0.56248584
0.08153239 0.01690956 0.61866843
0.76946027 0.85945026 0.69537643
0.14690455 0.26861689 0.67341961
0.10920332 0.61694005 0.65690677
0.80960858 0.51725690 0.76759088
0.53574780 0.57292937 0.80443419
0.36949166 0.67044482 0.70658665
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96345985 0.87614777 14.27951839
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33435293 3.42574802 12.59558666
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.09207971 5.82502928 14.39252649
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31668677 8.19226761 12.62561040
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90919726 1.19748952 14.45650046
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11499710 3.44712112 12.56217199
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92019518 6.40358522 15.29908142
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14135188 8.33522283 12.77733625
9.39389827 3.78553180 15.24392681
5.28135440 2.15936519 15.28927975
5.92449462 4.82287995 16.87844207
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97441168 1.84848386 12.96241375
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46073842 4.30933149 13.96068664
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87925321 3.96160708 12.05244518
2.55189904 0.71328685 8.35220220
1.47498778 0.72003470 14.92179410
0.08340505 1.43866339 7.87971415
8.72815629 2.25732201 15.41781665
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65712252 6.71577687 13.15730534
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63419511 9.20426932 13.86247687
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76822068 8.44327301 12.17605758
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01568214 5.27484246 15.88677438
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61782202 1.95384695 13.02837673
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92984082 4.18848643 13.73211589
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82812849 4.26026981 12.05897424
7.34094564 0.97882796 8.43504318
6.49655052 1.00505236 15.28630701
4.89956454 1.84076451 7.92183033
3.84108641 1.44814939 15.53707760
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.04057008 6.99923095 13.74805866
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.61394166 9.53750071 13.91467773
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70602300 8.84945797 12.17201865
7.51064989 6.08996838 8.43386359
6.48258223 5.65633220 15.55657857
5.01576877 6.66898182 7.83503921
3.92166677 5.99861577 15.79695101
5.38381183 3.36704639 16.35966444
5.28832081 2.68772375 13.72489642
8.10237343 7.61864483 16.38922549
1.17737773 3.56648475 15.75234401
1.55224046 6.32620558 14.60523788
7.16431006 4.39794750 17.90384093
4.91700619 5.66254879 17.91857132
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
5.97608495 2.24605241 13.17773826
0.79447770 0.16477216 14.49396600
7.49786710 8.37475836 16.29105648
1.43148494 2.61748893 15.77665913
1.06411210 6.01166127 15.38980160
7.88908508 5.04031676 17.98287351
5.22049800 5.58280712 18.84602678
3.60044497 6.53302887 16.55368593
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236307E+04 (-0.2386186E+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 = 46085.71721086
-Hartree energ DENC = -76193.49611444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91418021
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00007253
eigenvalues EBANDS = -1928.88820520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.30706037 eV
energy without entropy = 4236.30698784 energy(sigma->0) = 4236.30703619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4664259E+04 (-0.4565309E+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 = 46085.71721086
-Hartree energ DENC = -76193.49611444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91418021
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00993073
eigenvalues EBANDS = -6593.15743130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.95230753 eV
energy without entropy = -427.96223826 energy(sigma->0) = -427.95561778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5148245E+03 (-0.5126088E+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 = 46085.71721086
-Hartree energ DENC = -76193.49611444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91418021
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14205417
eigenvalues EBANDS = -7108.11406713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.77681992 eV
energy without entropy = -942.91887409 energy(sigma->0) = -942.82417131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1228745E+02 (-0.1224118E+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 = 46085.71721086
-Hartree energ DENC = -76193.49611444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91418021
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14990887
eigenvalues EBANDS = -7120.40937144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.06426952 eV
energy without entropy = -955.21417839 energy(sigma->0) = -955.11423914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4043550E+00 (-0.4038103E+00)
number of electron 560.0000543 magnetization
augmentation part 51.8820622 magnetization
Broyden mixing:
rms(total) = 0.81219E+01 rms(broyden)= 0.81163E+01
rms(prec ) = 0.84345E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -76193.49611444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91418021
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14832277
eigenvalues EBANDS = -7120.81214034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.46862452 eV
energy without entropy = -955.61694729 energy(sigma->0) = -955.51806544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079618E+03 (-0.4709331E+02)
number of electron 560.0000452 magnetization
augmentation part 42.2435349 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01
rms(prec ) = 0.37959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -77520.19958001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.73329072
PAW double counting = 45880.87127448 -45484.23094797
entropy T*S EENTRO = 0.09415126
eigenvalues EBANDS = -5746.20938207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.50681174 eV
energy without entropy = -847.60096300 energy(sigma->0) = -847.53819550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.6104107E+00 (-0.1474030E+01)
number of electron 560.0000450 magnetization
augmentation part 41.5580346 magnetization
Broyden mixing:
rms(total) = 0.14806E+01 rms(broyden)= 0.14803E+01
rms(prec ) = 0.15097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
1.2498 1.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -77739.01304341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.85812763
PAW double counting = 65448.19159316 -65051.22900424
entropy T*S EENTRO = 0.12135709
eigenvalues EBANDS = -5538.25981312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89640104 eV
energy without entropy = -847.01775813 energy(sigma->0) = -846.93685341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.3144116E+00 (-0.1336894E+00)
number of electron 560.0000453 magnetization
augmentation part 41.7462650 magnetization
Broyden mixing:
rms(total) = 0.60789E+00 rms(broyden)= 0.60778E+00
rms(prec ) = 0.62737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
1.0707 1.0707 2.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -77837.30506215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96937428
PAW double counting = 75895.93613986 -75498.97848073
entropy T*S EENTRO = 0.08008570
eigenvalues EBANDS = -5443.71842822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58198941 eV
energy without entropy = -846.66207511 energy(sigma->0) = -846.60868465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.9436441E-01 (-0.5984844E-01)
number of electron 560.0000455 magnetization
augmentation part 41.7300992 magnetization
Broyden mixing:
rms(total) = 0.18183E+00 rms(broyden)= 0.18137E+00
rms(prec ) = 0.20517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
2.4464 1.1265 1.1265 0.7902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -77953.18749375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.85213117
PAW double counting = 82769.13661852 -82372.63401273
entropy T*S EENTRO = 0.10473530
eigenvalues EBANDS = -5332.19398536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48762500 eV
energy without entropy = -846.59236030 energy(sigma->0) = -846.52253677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) :-0.2143875E-01 (-0.3804721E-01)
number of electron 560.0000451 magnetization
augmentation part 41.6757389 magnetization
Broyden mixing:
rms(total) = 0.16851E+00 rms(broyden)= 0.16779E+00
rms(prec ) = 0.18350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
2.5291 1.1488 1.1488 0.6365 0.6365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -77992.99758690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91002888
PAW double counting = 83188.42648922 -82792.01580540
entropy T*S EENTRO = 0.10119282
eigenvalues EBANDS = -5293.36776424
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50906375 eV
energy without entropy = -846.61025657 energy(sigma->0) = -846.54279469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.4512214E-01 (-0.1121533E-01)
number of electron 560.0000452 magnetization
augmentation part 41.6727652 magnetization
Broyden mixing:
rms(total) = 0.12057E+00 rms(broyden)= 0.12011E+00
rms(prec ) = 0.14293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.5199 1.2252 1.1178 0.7213 0.4264 0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78002.56570524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23413337
PAW double counting = 83256.27074967 -82859.84444615
entropy T*S EENTRO = 0.12322510
eigenvalues EBANDS = -5284.11628020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46394161 eV
energy without entropy = -846.58716671 energy(sigma->0) = -846.50501664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1225243E-01 (-0.5105700E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6690446 magnetization
Broyden mixing:
rms(total) = 0.97207E-01 rms(broyden)= 0.97005E-01
rms(prec ) = 0.10749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0460
2.5340 1.3773 1.0749 0.7974 0.6486 0.6486 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78007.53045491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27122775
PAW double counting = 83145.19570078 -82748.75972042
entropy T*S EENTRO = 0.12598800
eigenvalues EBANDS = -5279.18881222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45168918 eV
energy without entropy = -846.57767718 energy(sigma->0) = -846.49368518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) : 0.1116209E-01 (-0.4732842E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6636596 magnetization
Broyden mixing:
rms(total) = 0.57084E-01 rms(broyden)= 0.56894E-01
rms(prec ) = 0.66864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
2.5857 1.8862 0.9831 0.8799 0.8799 0.5790 0.5790 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78018.28902868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41157823
PAW double counting = 82923.94995076 -82527.48079343
entropy T*S EENTRO = 0.12939304
eigenvalues EBANDS = -5268.59600886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44052708 eV
energy without entropy = -846.56992012 energy(sigma->0) = -846.48365810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.9072880E-04 (-0.4090179E-02)
number of electron 560.0000454 magnetization
augmentation part 41.6673754 magnetization
Broyden mixing:
rms(total) = 0.99382E-01 rms(broyden)= 0.98979E-01
rms(prec ) = 0.11789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0767
2.5891 2.2348 1.0110 1.0110 0.9036 0.6072 0.6072 0.4726 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78037.15887207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56685101
PAW double counting = 82581.93129996 -82185.39385792
entropy T*S EENTRO = 0.13532453
eigenvalues EBANDS = -5249.95556371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44043636 eV
energy without entropy = -846.57576089 energy(sigma->0) = -846.48554453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) : 0.7320040E-02 (-0.1124538E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6661065 magnetization
Broyden mixing:
rms(total) = 0.47676E-01 rms(broyden)= 0.46652E-01
rms(prec ) = 0.55692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0179
2.5293 2.3688 1.0136 1.0136 0.7225 0.7225 0.6233 0.6233 0.2881 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78047.89900710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60899517
PAW double counting = 82442.56275647 -82045.99938907
entropy T*S EENTRO = 0.14210376
eigenvalues EBANDS = -5239.28295740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43311631 eV
energy without entropy = -846.57522008 energy(sigma->0) = -846.48048424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.6975392E-03 (-0.1048869E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6648043 magnetization
Broyden mixing:
rms(total) = 0.44189E-01 rms(broyden)= 0.44118E-01
rms(prec ) = 0.52593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0076
2.5607 2.5607 1.0643 1.0643 0.7087 0.7087 0.4906 0.4906 0.6465 0.5323
0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78053.12286090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62844371
PAW double counting = 82393.33128460 -81996.75788700
entropy T*S EENTRO = 0.14264158
eigenvalues EBANDS = -5234.08981770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43381385 eV
energy without entropy = -846.57645543 energy(sigma->0) = -846.48136105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.1750015E-02 (-0.3284531E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6662936 magnetization
Broyden mixing:
rms(total) = 0.34096E-01 rms(broyden)= 0.34066E-01
rms(prec ) = 0.40920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0295
2.6645 2.5731 1.1027 1.1027 0.9856 0.9856 0.7107 0.5540 0.5540 0.5035
0.3618 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78060.48972921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65726359
PAW double counting = 82346.41357398 -81949.82149058
entropy T*S EENTRO = 0.14327966
eigenvalues EBANDS = -5226.76934313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43206384 eV
energy without entropy = -846.57534350 energy(sigma->0) = -846.47982373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.5145398E-03 (-0.3622084E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6677932 magnetization
Broyden mixing:
rms(total) = 0.21238E-01 rms(broyden)= 0.21197E-01
rms(prec ) = 0.26479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
2.9175 2.5385 1.2121 1.2121 1.0253 1.0253 0.8753 0.5743 0.5743 0.4998
0.4053 0.4053 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78069.69042450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68890116
PAW double counting = 82349.03656343 -81952.43354682
entropy T*S EENTRO = 0.14391142
eigenvalues EBANDS = -5217.61236491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43257838 eV
energy without entropy = -846.57648980 energy(sigma->0) = -846.48054885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.2128052E-02 (-0.3332734E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6679522 magnetization
Broyden mixing:
rms(total) = 0.10921E-01 rms(broyden)= 0.10693E-01
rms(prec ) = 0.14339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
3.2554 2.5750 1.3464 1.3464 1.1674 1.1674 0.5699 0.5699 0.7253 0.7253
0.5877 0.2560 0.3971 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78077.30906861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71888793
PAW double counting = 82357.67348111 -81961.06458446
entropy T*S EENTRO = 0.14448387
eigenvalues EBANDS = -5210.03228812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43470643 eV
energy without entropy = -846.57919031 energy(sigma->0) = -846.48286772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3710962E-02 (-0.1625202E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6664816 magnetization
Broyden mixing:
rms(total) = 0.13191E-01 rms(broyden)= 0.13123E-01
rms(prec ) = 0.15792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
4.0987 2.5517 2.2424 1.1392 1.1392 1.0597 0.9611 0.8011 0.8011 0.5705
0.5705 0.5218 0.2560 0.3916 0.3916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78085.13573746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75116499
PAW double counting = 82365.16551807 -81968.55715815
entropy T*S EENTRO = 0.14509531
eigenvalues EBANDS = -5202.24168202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43841739 eV
energy without entropy = -846.58351271 energy(sigma->0) = -846.48678250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2797224E-02 (-0.7991801E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6662313 magnetization
Broyden mixing:
rms(total) = 0.73646E-02 rms(broyden)= 0.73387E-02
rms(prec ) = 0.85430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
4.6296 2.6586 2.2834 1.2097 1.1381 1.1381 0.9454 0.9454 0.5704 0.5704
0.6967 0.6967 0.5434 0.2560 0.3884 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78090.38821192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76497173
PAW double counting = 82398.31857298 -82001.71189347
entropy T*S EENTRO = 0.14553570
eigenvalues EBANDS = -5197.00457148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44121462 eV
energy without entropy = -846.58675032 energy(sigma->0) = -846.48972652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1419865E-02 (-0.4049774E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6659832 magnetization
Broyden mixing:
rms(total) = 0.34406E-02 rms(broyden)= 0.34046E-02
rms(prec ) = 0.40543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
4.8307 2.6610 2.3811 1.3695 1.3695 1.1888 0.9648 0.8418 0.8418 0.5708
0.5708 0.6581 0.6581 0.5337 0.2560 0.3892 0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78092.42773727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76519186
PAW double counting = 82401.86773446 -82005.26255750
entropy T*S EENTRO = 0.14570648
eigenvalues EBANDS = -5194.96535436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44263448 eV
energy without entropy = -846.58834096 energy(sigma->0) = -846.49120331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.9936763E-03 (-0.7703256E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6662348 magnetization
Broyden mixing:
rms(total) = 0.25388E-02 rms(broyden)= 0.25308E-02
rms(prec ) = 0.30886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
5.9116 2.7535 2.3287 2.1050 1.3050 1.0782 1.0782 0.9188 0.9188 0.9462
0.5705 0.5705 0.6837 0.6837 0.5492 0.2560 0.3885 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78093.26226777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76192999
PAW double counting = 82408.49605876 -82011.89210044
entropy T*S EENTRO = 0.14558240
eigenvalues EBANDS = -5194.12721294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44362816 eV
energy without entropy = -846.58921056 energy(sigma->0) = -846.49215562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.7372156E-03 (-0.7021204E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6661375 magnetization
Broyden mixing:
rms(total) = 0.19830E-02 rms(broyden)= 0.19767E-02
rms(prec ) = 0.23124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
6.4339 2.8930 2.5164 1.7350 1.6408 1.1317 1.1317 0.9308 0.9308 0.5705
0.5705 0.9226 0.7772 0.7772 0.5951 0.5661 0.2560 0.3885 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78094.24594382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76317218
PAW double counting = 82408.41546756 -82011.81243399
entropy T*S EENTRO = 0.14550874
eigenvalues EBANDS = -5193.14451789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44436537 eV
energy without entropy = -846.58987412 energy(sigma->0) = -846.49286829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2420340E-03 (-0.2998102E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6660562 magnetization
Broyden mixing:
rms(total) = 0.10912E-02 rms(broyden)= 0.10854E-02
rms(prec ) = 0.12704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
6.7344 3.0143 2.5386 1.8807 1.8807 1.0060 1.0060 1.1055 1.1055 0.5704
0.5704 0.8384 0.8384 0.8678 0.6561 0.6561 0.5509 0.2560 0.3885 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78094.61357132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76388339
PAW double counting = 82410.33055799 -82013.72801529
entropy T*S EENTRO = 0.14552970
eigenvalues EBANDS = -5192.77737373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44460741 eV
energy without entropy = -846.59013711 energy(sigma->0) = -846.49311731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1549886E-03 (-0.1282897E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6660720 magnetization
Broyden mixing:
rms(total) = 0.10773E-02 rms(broyden)= 0.10756E-02
rms(prec ) = 0.12933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
7.1013 3.1328 2.5546 2.1932 2.1932 1.0919 1.0919 1.0392 1.0392 0.9274
0.9274 0.5704 0.5704 0.7590 0.7590 0.7395 0.6759 0.5536 0.2560 0.3885
0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78094.76277106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76380762
PAW double counting = 82410.41311051 -82013.81057846
entropy T*S EENTRO = 0.14546111
eigenvalues EBANDS = -5192.62817398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44476240 eV
energy without entropy = -846.59022351 energy(sigma->0) = -846.49324943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9673170E-04 (-0.6972301E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6660581 magnetization
Broyden mixing:
rms(total) = 0.49803E-03 rms(broyden)= 0.49447E-03
rms(prec ) = 0.59654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
7.5080 3.3391 2.5602 2.2753 1.8166 1.0697 1.0697 1.1397 1.1397 1.0671
1.0671 0.8980 0.8980 0.5704 0.5704 0.7008 0.7008 0.6448 0.5527 0.2560
0.3885 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78094.87721470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76391158
PAW double counting = 82409.28903122 -82012.68628762
entropy T*S EENTRO = 0.14547361
eigenvalues EBANDS = -5192.51415507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44485913 eV
energy without entropy = -846.59033273 energy(sigma->0) = -846.49335033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3637576E-04 (-0.5271103E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6660364 magnetization
Broyden mixing:
rms(total) = 0.31372E-03 rms(broyden)= 0.30833E-03
rms(prec ) = 0.36265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
7.5757 3.6202 2.6325 2.2760 2.2760 1.3876 1.3876 1.0755 1.0755 0.9783
0.9783 0.9089 0.9089 0.5704 0.5704 0.7441 0.7441 0.6528 0.6528 0.5509
0.2560 0.3885 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78094.91930854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76390521
PAW double counting = 82408.29779540 -82011.69493799
entropy T*S EENTRO = 0.14546243
eigenvalues EBANDS = -5192.47219387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44489550 eV
energy without entropy = -846.59035794 energy(sigma->0) = -846.49338298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2061633E-04 (-0.2770593E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6660675 magnetization
Broyden mixing:
rms(total) = 0.39024E-03 rms(broyden)= 0.38944E-03
rms(prec ) = 0.47109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
7.8191 4.1964 2.5715 2.5715 2.3015 1.3125 1.3125 1.0078 1.0078 1.1175
0.5704 0.5704 1.0080 0.9276 0.9276 0.8568 0.8568 0.6982 0.6982 0.6569
0.2560 0.5524 0.3885 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78094.89652437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76364746
PAW double counting = 82408.67921674 -82012.07619758
entropy T*S EENTRO = 0.14541446
eigenvalues EBANDS = -5192.49485469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44491612 eV
energy without entropy = -846.59033058 energy(sigma->0) = -846.49338761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8134615E-05 (-0.1313989E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6660675 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.71721086
-Hartree energ DENC = -78094.90207184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76372701
PAW double counting = 82408.22780208 -82011.62472430
entropy T*S EENTRO = 0.14538473
eigenvalues EBANDS = -5192.48942379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44492425 eV
energy without entropy = -846.59030898 energy(sigma->0) = -846.49338583
--------------------------------------------------------------------------------------------------------
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 -90.0948 2 -90.1097 3 -90.0974 4 -89.9100 5 -89.9735
6 -90.0997 7 -90.2892 8 -90.0394 9 -90.0635 10 -89.6777
11 -89.9096 12 -90.2350 13 -90.0979 14 -90.0842 15 -90.2272
16 -90.0671 17 -90.9847 18 -89.9135 19 -90.1979 20 -90.0651
21 -90.2688 22 -90.0214 23 -89.9910 24 -90.5377 25 -89.9146
26 -90.3551 27 -90.0763 28 -91.0943 29 -90.6437 30 -90.4530
31 -90.2173 32 -75.4628 33 -76.1020 34 -75.9827 35 -76.0000
36 -76.4574 37 -75.9364 38 -75.9770 39 -75.6757 40 -75.9784
41 -76.1211 42 -75.9994 43 -75.7235 44 -75.9696 45 -76.2400
46 -75.9406 47 -76.5101 48 -75.4453 49 -75.9338 50 -75.9381
51 -75.9940 52 -76.4446 53 -76.0500 54 -75.9951 55 -76.0947
56 -75.9859 57 -76.1077 58 -75.9957 59 -76.1801 60 -75.9345
61 -75.8982 62 -76.3869 63 -75.4515 64 -76.2767 65 -75.9412
66 -76.7274 67 -76.4892 68 -76.2133 69 -75.9379 70 -76.4042
71 -75.9963 72 -76.2014 73 -75.9903 74 -76.3488 75 -76.0163
76 -76.5314 77 -76.0666 78 -76.1785 79 -75.4491 80 -75.8968
81 -75.9210 82 -76.4465 83 -76.4945 84 -76.0037 85 -75.9689
86 -76.7370 87 -76.0061 88 -76.3436 89 -76.0024 90 -76.2382
91 -75.9484 92 -75.9293 93 -75.9660 94 -75.7967 95 -76.2400
96 -76.2632 97 -76.1237 98 -76.1785 99 -75.7351 100 -75.7828
101 -75.9634 102 -38.9428 103 -40.6878 104 -38.9562 105 -40.6676
106 -38.9247 107 -40.7133 108 -38.9428 109 -40.7204 110 -40.2421
111 -40.2343 112 -40.3960 113 -40.0159 114 -39.8771 115 -40.0875
116 -40.1159 117 -39.8648
E-fermi : -2.2945 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2206 2.00000
2 -21.6862 2.00000
3 -21.6402 2.00000
4 -21.5310 2.00000
5 -21.4986 2.00000
6 -21.3865 2.00000
7 -21.3738 2.00000
8 -21.3361 2.00000
9 -21.3040 2.00000
10 -21.2747 2.00000
11 -21.2642 2.00000
12 -21.2461 2.00000
13 -21.1819 2.00000
14 -21.0972 2.00000
15 -21.0432 2.00000
16 -20.9693 2.00000
17 -20.9172 2.00000
18 -20.9105 2.00000
19 -20.8226 2.00000
20 -20.8156 2.00000
21 -20.7659 2.00000
22 -20.7579 2.00000
23 -20.7381 2.00000
24 -20.6933 2.00000
25 -20.5874 2.00000
26 -20.5215 2.00000
27 -20.4490 2.00000
28 -20.4052 2.00000
29 -20.3503 2.00000
30 -20.3247 2.00000
31 -20.2979 2.00000
32 -20.2706 2.00000
33 -20.2432 2.00000
34 -20.1896 2.00000
35 -20.1568 2.00000
36 -20.1137 2.00000
37 -20.1061 2.00000
38 -20.0839 2.00000
39 -20.0451 2.00000
40 -20.0341 2.00000
41 -19.9994 2.00000
42 -19.9537 2.00000
43 -19.9251 2.00000
44 -19.8966 2.00000
45 -19.8750 2.00000
46 -19.8595 2.00000
47 -19.8294 2.00000
48 -19.8035 2.00000
49 -19.7619 2.00000
50 -19.7443 2.00000
51 -19.7285 2.00000
52 -19.7214 2.00000
53 -19.7015 2.00000
54 -19.6780 2.00000
55 -19.6684 2.00000
56 -19.6605 2.00000
57 -19.6574 2.00000
58 -19.6553 2.00000
59 -19.6288 2.00000
60 -19.6284 2.00000
61 -19.6218 2.00000
62 -19.6106 2.00000
63 -19.6072 2.00000
64 -19.5943 2.00000
65 -19.5786 2.00000
66 -19.5674 2.00000
67 -19.5560 2.00000
68 -19.5419 2.00000
69 -19.5344 2.00000
70 -19.4249 2.00000
71 -11.5341 2.00000
72 -11.1074 2.00000
73 -11.0242 2.00000
74 -10.7628 2.00000
75 -10.7592 2.00000
76 -10.7266 2.00000
77 -10.7035 2.00000
78 -10.6682 2.00000
79 -10.6176 2.00000
80 -10.5060 2.00000
81 -10.3406 2.00000
82 -9.9561 2.00000
83 -9.9402 2.00000
84 -9.9013 2.00000
85 -9.7781 2.00000
86 -9.7732 2.00000
87 -9.7433 2.00000
88 -9.6964 2.00000
89 -9.6801 2.00000
90 -9.5930 2.00000
91 -9.5507 2.00000
92 -9.2585 2.00000
93 -9.0179 2.00000
94 -8.8921 2.00000
95 -8.8720 2.00000
96 -8.7867 2.00000
97 -8.7415 2.00000
98 -8.7200 2.00000
99 -8.6320 2.00000
100 -8.5959 2.00000
101 -8.5562 2.00000
102 -8.5018 2.00000
103 -8.4292 2.00000
104 -8.3220 2.00000
105 -8.2958 2.00000
106 -8.2504 2.00000
107 -8.1723 2.00000
108 -8.1237 2.00000
109 -8.0211 2.00000
110 -8.0106 2.00000
111 -8.0042 2.00000
112 -7.9759 2.00000
113 -7.9042 2.00000
114 -7.8819 2.00000
115 -7.8683 2.00000
116 -7.8294 2.00000
117 -7.8099 2.00000
118 -7.7922 2.00000
119 -7.7558 2.00000
120 -7.7175 2.00000
121 -7.6920 2.00000
122 -7.6547 2.00000
123 -7.6458 2.00000
124 -7.6009 2.00000
125 -7.5722 2.00000
126 -7.5336 2.00000
127 -7.5137 2.00000
128 -7.4700 2.00000
129 -7.4629 2.00000
130 -7.4280 2.00000
131 -7.4110 2.00000
132 -7.3934 2.00000
133 -7.3388 2.00000
134 -7.3291 2.00000
135 -7.3208 2.00000
136 -7.2475 2.00000
137 -7.1976 2.00000
138 -7.1743 2.00000
139 -6.9998 2.00000
140 -6.9198 2.00000
141 -6.7464 2.00000
142 -6.3704 2.00000
143 -6.0665 2.00000
144 -5.8234 2.00000
145 -5.7273 2.00000
146 -5.6742 2.00000
147 -5.6496 2.00000
148 -5.5768 2.00000
149 -5.5103 2.00000
150 -5.4847 2.00000
151 -5.4353 2.00000
152 -5.4089 2.00000
153 -5.3797 2.00000
154 -5.3441 2.00000
155 -5.3247 2.00000
156 -5.2889 2.00000
157 -5.2760 2.00000
158 -5.2654 2.00000
159 -5.2376 2.00000
160 -5.2176 2.00000
161 -5.2120 2.00000
162 -5.1542 2.00000
163 -5.1303 2.00000
164 -5.1221 2.00000
165 -5.0984 2.00000
166 -5.0975 2.00000
167 -5.0482 2.00000
168 -4.9946 2.00000
169 -4.9534 2.00000
170 -4.9307 2.00000
171 -4.9115 2.00000
172 -4.9008 2.00000
173 -4.8821 2.00000
174 -4.8440 2.00000
175 -4.8209 2.00000
176 -4.8163 2.00000
177 -4.7884 2.00000
178 -4.7545 2.00000
179 -4.7052 2.00000
180 -4.6962 2.00000
181 -4.6694 2.00000
182 -4.6477 2.00000
183 -4.6380 2.00000
184 -4.6207 2.00000
185 -4.5790 2.00000
186 -4.5587 2.00000
187 -4.5429 2.00000
188 -4.5388 2.00000
189 -4.5296 2.00000
190 -4.5097 2.00000
191 -4.5064 2.00000
192 -4.4606 2.00000
193 -4.4283 2.00000
194 -4.4080 2.00000
195 -4.4004 2.00000
196 -4.3915 2.00000
197 -4.3459 2.00000
198 -4.3427 2.00000
199 -4.3194 2.00000
200 -4.2791 2.00000
201 -4.2471 2.00000
202 -4.2124 2.00000
203 -4.1862 2.00000
204 -4.1599 2.00000
205 -4.1433 2.00000
206 -4.1240 2.00000
207 -4.1076 2.00000
208 -4.0953 2.00000
209 -4.0722 2.00000
210 -4.0521 2.00000
211 -4.0396 2.00000
212 -4.0257 2.00000
213 -3.9818 2.00000
214 -3.9177 2.00000
215 -3.8954 2.00000
216 -3.8655 2.00000
217 -3.8529 2.00000
218 -3.8010 2.00000
219 -3.7851 2.00000
220 -3.7661 2.00000
221 -3.7539 2.00000
222 -3.7492 2.00000
223 -3.7224 2.00000
224 -3.6860 2.00000
225 -3.6553 2.00000
226 -3.6269 2.00000
227 -3.6176 2.00000
228 -3.5996 2.00000
229 -3.5904 2.00000
230 -3.5677 2.00000
231 -3.5589 2.00000
232 -3.5533 2.00000
233 -3.5380 2.00000
234 -3.5033 2.00000
235 -3.4779 2.00000
236 -3.4345 2.00000
237 -3.4199 2.00000
238 -3.4036 2.00000
239 -3.3900 2.00000
240 -3.3620 2.00000
241 -3.3543 2.00000
242 -3.3238 2.00000
243 -3.2885 2.00000
244 -3.2751 2.00000
245 -3.2486 2.00000
246 -3.2111 2.00000
247 -3.1802 2.00000
248 -3.1730 2.00000
249 -3.1566 2.00000
250 -3.1448 2.00000
251 -3.1168 2.00000
252 -3.1100 2.00000
253 -3.0735 2.00000
254 -3.0540 2.00000
255 -3.0363 2.00000
256 -3.0078 2.00001
257 -2.9897 2.00001
258 -2.9556 2.00003
259 -2.9517 2.00003
260 -2.9404 2.00005
261 -2.9354 2.00006
262 -2.8937 2.00019
263 -2.8767 2.00030
264 -2.8496 2.00062
265 -2.8474 2.00065
266 -2.7804 2.00315
267 -2.7487 2.00605
268 -2.7284 2.00890
269 -2.6949 2.01588
270 -2.6598 2.02687
271 -2.6575 2.02772
272 -2.5983 2.05356
273 -2.5409 2.07090
274 -2.5321 2.07049
275 -2.4937 2.04941
276 -2.4601 1.99378
277 -2.4483 1.96343
278 -2.4396 1.93695
279 -2.3992 1.76568
280 -2.3852 1.68723
281 2.6771 -0.00000
282 3.1214 0.00000
283 3.6576 0.00000
284 4.0432 0.00000
285 4.3797 0.00000
286 4.4008 0.00000
287 4.5050 0.00000
288 4.5887 0.00000
289 4.6558 0.00000
290 4.8226 0.00000
291 4.9627 0.00000
292 5.0553 0.00000
293 5.1127 0.00000
294 5.2826 0.00000
295 5.3014 0.00000
296 5.3691 0.00000
297 5.3920 0.00000
298 5.4436 0.00000
299 5.5249 0.00000
300 5.5453 0.00000
301 5.5804 0.00000
302 5.7004 0.00000
303 5.7717 0.00000
304 5.8210 0.00000
305 5.8641 0.00000
306 5.9402 0.00000
307 6.0044 0.00000
308 6.1075 0.00000
309 6.1462 0.00000
310 6.2214 0.00000
311 6.2420 0.00000
312 6.2858 0.00000
313 6.3287 0.00000
314 6.3753 0.00000
315 6.4152 0.00000
316 6.4424 0.00000
317 6.4739 0.00000
318 6.4950 0.00000
319 6.5532 0.00000
320 6.5566 0.00000
321 6.5998 0.00000
322 6.6185 0.00000
323 6.6363 0.00000
324 6.7030 0.00000
325 6.7078 0.00000
326 6.7548 0.00000
327 6.7959 0.00000
328 6.8123 0.00000
329 6.8659 0.00000
330 6.8771 0.00000
331 6.9101 0.00000
332 6.9350 0.00000
333 6.9583 0.00000
334 7.0000 0.00000
335 7.0249 0.00000
336 7.0612 0.00000
337 7.1025 0.00000
338 7.1176 0.00000
339 7.1402 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2023 2.00000
2 -21.7370 2.00000
3 -21.5912 2.00000
4 -21.5275 2.00000
5 -21.4545 2.00000
6 -21.4479 2.00000
7 -21.4111 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57509.00197 57559.59630-68983.06971 0.76762 286.18934 -174.05743
Hartree 67628.99766 67308.21429-56842.38479 26.19844 289.41959 -61.00333
E(xc) -2611.04748 -2609.16618 -2610.74880 0.82616 -0.11425 -0.40392
Local ************************117935.03756 -3.09965 -580.38454 192.72513
n-local -803.26756 -794.50016 -778.38728 -9.36073 -1.46865 -3.48240
augment 337.18234 330.96378 328.70756 -0.34698 0.46172 2.97643
Kinetic 10561.81856 10462.36911 10424.89618 -7.25825 5.50631 44.79484
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3259393 -25.4373554 -42.3520810 7.7265978 -0.3904749 1.5493084
in kB -11.7586213 -18.3210425 -30.5037321 5.5650174 -0.2812363 1.1158764
external PRESSURE = -20.1944653 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.690E+02 -.474E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.306E-03 0.131E-03 0.127E-02
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0.601E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.339E-03 -.644E-04 0.289E-03
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0.758E+01 0.616E+02 -.125E+03 -.118E+02 -.774E+02 0.111E+03 0.538E+01 0.154E+02 0.123E+02 -.741E-05 -.114E-03 -.958E-03
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.322E-03 -.414E-03 0.817E-03
-.491E+01 -.146E+03 -.322E+03 -.230E+01 0.167E+03 0.335E+03 0.722E+01 -.211E+02 -.139E+02 -.245E-04 -.376E-03 -.148E-02
-.309E+02 0.589E+02 0.147E+03 0.360E+02 -.741E+02 -.135E+03 -.530E+01 0.152E+02 -.119E+02 -.766E-03 0.116E-03 -.288E-03
0.166E+02 0.216E+03 -.898E+03 -.228E+02 -.239E+03 0.913E+03 0.623E+01 0.233E+02 -.152E+02 0.329E-04 -.179E-03 -.107E-02
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 -.854E-04 -.668E-04 -.416E-03
0.781E+02 0.124E+03 -.993E+03 -.903E+02 -.128E+03 0.102E+04 0.121E+02 0.332E+01 -.292E+02 -.271E-03 -.142E-03 -.907E-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 -.370E-03 -.185E-03 0.181E-02
0.449E+02 -.575E+02 -.112E+03 -.561E+02 0.698E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.291E-05 -.168E-03 -.114E-02
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.132E-03 0.382E-03 0.151E-03
0.531E+00 0.408E+01 -.490E+03 -.539E+00 -.190E+02 0.480E+03 -.253E-01 0.148E+02 0.106E+02 -.132E-03 0.321E-03 -.144E-02
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-.107E+03 0.600E+02 -.645E+03 0.125E+03 -.676E+02 0.653E+03 -.187E+02 0.764E+01 -.730E+01 -.217E-03 0.370E-03 -.119E-02
0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.641E+02 -.706E+03 0.160E+00 0.151E+02 0.361E+01 0.572E-03 0.667E-03 0.272E-04
0.470E+02 0.629E+02 -.180E+03 -.609E+02 -.760E+02 0.164E+03 0.131E+02 0.133E+02 0.176E+02 -.457E-03 0.283E-03 -.105E-02
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.380E-04 0.184E-03 0.655E-03
0.266E+02 0.160E+02 -.389E+03 -.367E+02 -.928E+01 0.401E+03 0.101E+02 -.669E+01 -.121E+02 -.691E-04 0.410E-03 -.137E-02
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.972E+01 0.739E+01 -.144E+02 -.621E-03 -.564E-04 -.274E-03
0.670E+02 -.112E+03 -.646E+03 -.858E+02 0.113E+03 0.626E+03 0.190E+02 -.126E+01 0.195E+02 0.554E-03 0.485E-03 -.226E-02
-.233E+02 -.526E+02 0.302E+03 0.290E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.202E-03 0.202E-03 -.433E-03
0.417E+02 -.134E+03 -.839E+03 -.137E+02 0.117E+03 0.837E+03 -.284E+02 0.171E+02 0.159E+01 -.527E-03 0.334E-03 -.132E-02
0.711E+02 0.953E+02 -.914E+03 -.807E+02 -.986E+02 0.927E+03 0.965E+01 0.318E+01 -.124E+02 -.825E-03 -.179E-02 -.114E-02
0.724E+01 -.142E+02 -.499E+03 -.279E+02 0.398E+02 0.492E+03 0.206E+02 -.255E+02 0.745E+01 -.128E-03 -.659E-03 -.174E-02
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0.820E+02 -.147E+03 -.687E+03 -.943E+02 0.170E+03 0.660E+03 0.122E+02 -.225E+02 0.265E+02 -.531E-03 -.571E-05 -.116E-02
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0.149E+03 -.133E+03 -.858E+03 -.179E+03 0.152E+03 0.842E+03 0.303E+02 -.184E+02 0.169E+02 -.433E-03 0.395E-03 0.899E-03
-.122E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.131E-03 -.583E-03 0.577E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.677E-04 -.157E-03 0.217E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.552E-04 -.112E-03 0.182E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.962E-04 0.171E-03 0.207E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.247E-04 0.898E-05 0.201E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.120E-04 -.104E-03 0.225E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.856E-04 -.888E-04 0.261E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.360E-04 0.957E-04 0.214E-03
-.291E+02 0.410E+02 -.284E+02 0.344E+02 -.444E+02 0.239E+02 -.537E+01 0.340E+01 0.454E+01 -.576E-04 -.251E-04 -.238E-03
0.460E+02 0.543E+02 -.947E+02 -.518E+02 -.590E+02 0.913E+02 0.580E+01 0.464E+01 0.338E+01 0.437E-05 0.954E-04 -.171E-03
0.485E+02 -.757E+02 -.145E+03 -.535E+02 0.822E+02 0.144E+03 0.503E+01 -.651E+01 0.599E+00 -.245E-04 0.195E-03 -.125E-03
-.250E+02 0.745E+02 -.160E+03 0.272E+02 -.821E+02 0.160E+03 -.226E+01 0.771E+01 -.314E+00 0.374E-05 -.918E-04 -.736E-04
0.262E+02 -.489E+01 -.196E+03 -.304E+02 0.241E+01 0.203E+03 0.426E+01 0.249E+01 -.649E+01 -.591E-04 -.210E-04 -.115E-03
-.777E+02 -.524E+02 -.157E+03 0.841E+02 0.576E+02 0.157E+03 -.632E+01 -.531E+01 -.797E+00 0.666E-03 0.372E-03 0.147E-03
-.802E+01 -.834E+01 -.196E+03 0.103E+02 0.776E+01 0.203E+03 -.232E+01 0.527E+00 -.772E+01 -.654E-04 0.123E-04 0.754E-03
0.441E+02 -.716E+02 -.202E+03 -.463E+02 0.756E+02 0.208E+03 0.240E+01 -.430E+01 -.642E+01 -.287E-03 0.326E-03 0.102E-03
-----------------------------------------------------------------------------------------------
-.943E+02 -.807E+02 0.485E+02 0.284E-13 0.426E-12 -.341E-12 0.943E+02 0.807E+02 -.484E+02 -.144E-02 -.152E-02 -.410E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.035294 0.050429 0.015351
3.58959 1.21708 7.20073 -0.069540 -0.050968 0.026209
2.96346 0.87615 14.27952 -0.010561 -0.092163 -0.054297
0.92656 3.88259 3.51145 -0.027588 -0.002052 0.085749
0.85831 3.73111 10.84176 -0.079583 0.307432 -0.551636
3.37277 3.62283 5.36114 0.016985 0.008240 0.070012
3.33435 3.42575 12.59559 -0.057740 -0.209864 -0.128499
1.20356 6.15965 8.95365 -0.045976 -0.129773 0.093041
3.64701 6.09212 7.18926 0.023358 0.013240 0.108913
3.09208 5.82503 14.39253 0.070070 -0.123594 0.665336
1.05408 8.74028 3.43899 0.013147 0.001877 0.094709
0.80825 8.54511 10.86511 0.245204 -0.088654 -0.101874
3.45220 8.50379 5.35799 -0.002296 -0.041997 0.089484
3.31669 8.19227 12.62561 -0.010889 0.373132 -0.162094
6.03615 1.69686 9.06506 0.067824 -0.091755 -0.234877
8.42030 0.97298 7.22532 0.081304 0.001157 -0.005821
7.90920 1.19749 14.45650 -0.010475 -0.008681 0.054918
5.76205 3.60490 3.48479 0.012389 0.021879 0.081465
5.79472 4.14746 10.80471 -0.169373 0.866330 -0.275694
8.20043 3.39586 5.38124 0.034635 -0.000951 0.098961
8.11500 3.44712 12.56217 -0.027651 0.004662 -0.045032
6.10805 6.62384 9.02796 -0.045348 -0.069658 0.092610
8.48264 5.90085 7.15209 0.000411 0.030532 0.082682
7.92020 6.40359 15.29908 -0.249113 0.014025 0.163608
5.83325 8.48218 3.46283 0.000779 0.015882 0.087856
5.69748 9.02149 10.85720 0.420978 -0.671323 0.600515
8.29882 8.29484 5.30974 0.011589 -0.013829 0.128816
8.14135 8.33522 12.77734 -0.048721 0.212588 -0.094194
9.39390 3.78553 15.24393 -0.002686 -0.109351 -0.028349
5.28135 2.15937 15.28928 -0.046745 0.147314 0.137228
5.92449 4.82288 16.87844 -0.102033 0.228920 0.083808
0.64439 0.17696 2.42622 -0.010696 -0.009154 -0.033727
0.74100 0.30869 10.27768 -0.117781 -0.005949 -0.058413
2.88448 2.37469 6.29324 -0.003848 0.041092 -0.020379
2.97441 1.84848 12.96241 -0.002083 0.112919 -0.109464
1.45151 2.64674 2.52576 0.006494 0.006957 -0.042831
1.46876 2.72366 9.72716 -0.030825 -0.081032 -0.022039
4.02164 4.79926 6.28100 0.010584 -0.107928 -0.058275
3.46074 4.30933 13.96069 -0.068060 0.004847 -0.120329
4.47974 3.03892 4.31776 0.055427 -0.021836 -0.050404
4.31661 3.68215 11.26569 -0.519389 -0.626425 1.387184
2.11706 4.27240 4.55941 -0.070627 0.018588 -0.053902
1.87925 3.96161 12.05245 0.006340 0.007777 0.010445
2.55190 0.71329 8.35220 0.040697 -0.000636 -0.026468
1.47499 0.72003 14.92179 -0.110533 0.029628 0.080157
0.08341 1.43866 7.87971 -0.023642 0.023311 -0.034043
8.72816 2.25732 15.41782 0.063588 0.053389 0.021656
0.44175 5.09899 2.57529 0.004950 -0.002253 -0.020102
0.63773 5.16482 10.10864 -0.228931 0.105238 -0.316144
2.95125 7.26048 6.28911 -0.022540 0.082842 -0.067213
3.65712 6.71578 13.15731 0.001090 -0.000534 -0.302236
1.56248 7.45987 2.50371 0.002536 -0.013384 -0.034975
1.35048 7.61258 9.66019 -0.036824 0.085184 0.043935
4.05657 9.69745 6.29069 0.018151 -0.062432 -0.042351
3.63420 9.20427 13.86248 0.002851 -0.067530 -0.072607
4.59099 7.91576 4.35308 0.060929 0.007647 -0.043089
4.23281 8.50859 11.33557 0.317607 0.172025 -0.353895
2.22236 9.13945 4.50719 -0.067967 0.020386 -0.055782
1.76822 8.44327 12.17606 0.086291 -0.013313 0.090967
2.64685 5.65476 8.40204 0.026109 0.021139 -0.052052
0.22681 6.28753 7.66557 0.004841 0.042230 -0.050365
9.01568 5.27484 15.88677 0.159021 0.030255 0.075240
5.38392 9.65427 2.45359 0.028376 -0.019203 -0.029178
5.55520 0.81078 10.34841 0.083014 -0.055713 0.257446
7.91224 1.92803 6.01403 -0.025193 0.063458 -0.027790
7.61782 1.95385 13.02838 -0.033306 0.050952 -0.037004
6.28554 2.33641 2.54176 -0.006871 -0.006380 -0.034493
6.36658 3.19261 9.61539 0.059844 -0.041496 0.205269
8.51294 4.36385 6.64820 -0.008599 -0.107738 -0.088428
8.92984 4.18849 13.73212 0.016696 0.009145 -0.000292
9.44878 3.23774 4.36018 0.094339 -0.017025 -0.078629
9.16950 3.21020 11.41731 1.158606 -0.295230 -1.784165
6.92645 3.97821 4.56292 -0.072795 0.021575 -0.052073
6.82813 4.26027 12.05897 0.010218 -0.009276 -0.004987
7.34095 0.97883 8.43504 -0.108108 0.033173 0.073609
6.49655 1.00505 15.28631 0.008746 -0.001719 0.026872
4.89956 1.84076 7.92183 0.043441 0.016747 0.058468
3.84109 1.44815 15.53708 -0.006003 0.041849 0.053292
5.34721 4.79373 2.48188 0.013690 0.008852 -0.048036
5.67529 5.67096 10.26805 -0.185600 0.027343 -0.304630
7.99725 6.80777 5.89551 -0.020365 0.073834 -0.067488
8.04057 6.99923 13.74806 -0.034143 -0.064692 0.061672
6.32564 7.19929 2.52386 0.009231 0.001000 -0.031574
6.26555 8.12359 9.63228 -0.013616 0.119287 -0.049198
8.61515 9.23336 6.60173 0.003728 -0.074931 -0.062669
8.61394 9.53750 13.91468 -0.085930 -0.035701 0.039932
9.54610 8.16156 4.28925 0.095235 -0.005816 -0.074820
9.07397 8.10290 11.39116 -0.884195 0.209351 1.932114
7.02883 8.89158 4.49465 -0.087318 0.052386 -0.077842
6.70602 8.84946 12.17202 -0.024693 -0.015365 -0.027954
7.51065 6.08997 8.43386 -0.010209 -0.013945 -0.019255
6.48258 5.65633 15.55658 0.193862 -0.045389 0.035266
5.01577 6.66898 7.83504 -0.028462 0.016181 -0.074810
3.92167 5.99862 15.79695 -0.422818 0.273310 -0.061905
5.38381 3.36705 16.35966 0.112050 -0.186342 -0.009555
5.28832 2.68772 13.72490 -0.028127 0.058040 0.024279
8.10237 7.61864 16.38923 0.096449 0.111823 -0.009172
1.17738 3.56648 15.75234 -0.045286 -0.016729 -0.022729
1.55224 6.32621 14.60524 -0.094554 0.018725 -0.084185
7.16431 4.39795 17.90384 0.165963 -0.020610 -0.083446
4.91701 5.66255 17.91857 0.285991 -0.236598 0.317714
0.95210 1.12076 2.52247 -0.001249 -0.004221 0.005330
1.89314 2.93082 1.70904 0.006554 -0.012031 0.019165
0.88183 5.99330 2.57623 -0.001003 -0.008284 0.010752
1.99364 7.70856 1.66965 0.000852 -0.009553 0.034539
5.71907 0.84666 2.54068 0.000794 -0.013887 -0.012503
6.66177 2.60193 1.68657 0.001251 -0.006210 0.023964
5.72170 5.71592 2.54705 0.005247 -0.007002 0.007963
6.71525 7.45201 1.67072 0.007308 -0.012487 0.030762
5.97608 2.24605 13.17774 -0.006903 0.001600 -0.006146
0.79448 0.16477 14.49397 -0.022719 -0.014556 -0.019905
7.49787 8.37476 16.29106 0.046324 -0.008703 0.047824
1.43148 2.61749 15.77666 -0.030025 0.105705 -0.005071
1.06411 6.01166 15.38980 0.014159 0.013767 -0.025207
7.88909 5.04032 17.98287 0.059869 -0.036767 -0.009588
5.22050 5.58281 18.84603 -0.007085 -0.051421 -0.321596
3.60044 6.53303 16.55369 0.162515 -0.319156 -0.467310
-----------------------------------------------------------------------------------
total drift: 0.043425 -0.027419 0.071213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4449242545 eV
energy without entropy= -846.5903089839 energy(sigma->0) = -846.49338583
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.991 0.508 2.130
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.606 0.926 0.470 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.993 0.507 2.132
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.526 2.151
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.474 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.010
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.501 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.913
29 0.622 0.954 0.472 2.048
30 0.623 0.967 0.489 2.079
31 0.615 0.930 0.455 2.000
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.999 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.001 0.006 4.244
44 1.235 2.992 0.006 4.232
45 1.239 2.973 0.010 4.221
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
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 2.997 0.007 4.243
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.955 0.006 4.202
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.952 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.243 2.975 0.007 4.225
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.966 0.004 4.198
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 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.979 0.004 4.212
91 1.231 3.009 0.005 4.245
92 1.240 2.966 0.006 4.212
93 1.230 3.008 0.005 4.243
94 1.241 2.971 0.010 4.222
95 1.228 2.998 0.004 4.230
96 1.246 2.978 0.011 4.235
97 1.244 2.954 0.011 4.208
98 1.246 2.954 0.011 4.211
99 1.243 2.964 0.010 4.217
100 1.245 2.949 0.011 4.205
101 1.249 2.936 0.011 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.153 0.006 0.000 0.159
117 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 108.13 239.26 16.09 363.48
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1087.925
User time (sec): 869.593
System time (sec): 218.332
Elapsed time (sec): 1088.729
Maximum memory used (kb): 950456.
Average memory used (kb): N/A
Minor page faults: 340356
Major page faults: 0
Voluntary context switches: 26075