./iterations/neb0_image08_iter23_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 03:08:35
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.352 0.538- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.598 0.615- 39 1.62 99 1.62 51 1.63 94 1.67
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.840 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 0.813 0.122 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 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.655 0.653- 92 1.64 97 1.65 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.221 0.653- 95 1.62 78 1.63 96 1.66 76 1.70
31 0.607 0.496 0.720- 95 1.63 100 1.64 92 1.64 101 1.70
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 0.306 0.189 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.443 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 1.68
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 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 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.689 0.562- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.930 0.543 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.652- 17 1.65 30 1.70
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.63 3 1.65
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.827 0.718 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.665 0.576 0.663- 24 1.64 31 1.64
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.618 0.677- 117 0.99 10 1.67
95 0.558 0.344 0.699- 30 1.62 31 1.63
96 0.543 0.274 0.586- 110 0.99 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.65
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.161 0.649 0.623- 114 0.97 10 1.62
100 0.732 0.452 0.762- 115 0.96 31 1.64
101 0.507 0.583 0.767- 116 0.97 31 1.70
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.99
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.657- 99 0.97
115 0.809 0.512 0.768- 100 0.96
116 0.534 0.574 0.806- 101 0.97
117 0.369 0.677 0.708- 94 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303908880 0.089050050 0.609168860
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342153900 0.351683390 0.538131270
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318083840 0.598107300 0.614982730
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340825430 0.839994150 0.538919080
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812698970 0.122061350 0.616751660
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832790540 0.353636210 0.536153630
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.811972080 0.655498190 0.652764260
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835867060 0.856272090 0.545143520
0.964479970 0.388351540 0.650666300
0.543836930 0.220664150 0.653207390
0.607121910 0.496177110 0.719529990
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305521830 0.188856940 0.552721910
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355492200 0.442684940 0.596335200
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193308740 0.406461510 0.514335790
0.261885800 0.073200270 0.356510000
0.150945070 0.073988300 0.637093890
0.008559350 0.147641230 0.336342060
0.896116060 0.231380160 0.657924030
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375799860 0.688672690 0.561784830
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372936630 0.943392960 0.591877580
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.182164840 0.866691700 0.519703320
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.929990630 0.543321800 0.677894800
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782238760 0.200127990 0.555874850
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916623800 0.429727380 0.586181030
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701051270 0.436917320 0.514526530
0.753356380 0.100451130 0.360046030
0.667122690 0.097883270 0.651565840
0.502812360 0.188906410 0.338139770
0.394906430 0.148025380 0.663064290
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.827296250 0.718186360 0.586611260
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885608580 0.978796740 0.593509910
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688508560 0.908243360 0.519282360
0.770772090 0.624976230 0.359995680
0.665044040 0.576155680 0.662649390
0.514737690 0.684396840 0.334435130
0.401208540 0.618019700 0.676692800
0.558082480 0.344463550 0.698673470
0.543309070 0.274363370 0.586091870
0.831115960 0.781264350 0.699210860
0.120959810 0.365305940 0.672356370
0.160879170 0.648992100 0.623330510
0.732224640 0.452049820 0.762470540
0.507079650 0.582873110 0.766643530
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
0.614137570 0.230950370 0.562064680
0.081323330 0.016920090 0.618614670
0.769369140 0.859271510 0.695219580
0.146885610 0.268073840 0.673390610
0.110424770 0.616246500 0.656509410
0.809244290 0.512137990 0.767582070
0.534334620 0.573520160 0.806304030
0.369144530 0.676598200 0.708297360
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
0.30390888 0.08905005 0.60916886
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34215390 0.35168339 0.53813127
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31808384 0.59810730 0.61498273
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34082543 0.83999415 0.53891908
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81269897 0.12206135 0.61675166
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83279054 0.35363621 0.53615363
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81197208 0.65549819 0.65276426
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83586706 0.85627209 0.54514352
0.96447997 0.38835154 0.65066630
0.54383693 0.22066415 0.65320739
0.60712191 0.49617711 0.71952999
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30552183 0.18885694 0.55272191
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35549220 0.44268494 0.59633520
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19330874 0.40646151 0.51433579
0.26188580 0.07320027 0.35651000
0.15094507 0.07398830 0.63709389
0.00855935 0.14764123 0.33634206
0.89611606 0.23138016 0.65792403
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37579986 0.68867269 0.56178483
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37293663 0.94339296 0.59187758
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18216484 0.86669170 0.51970332
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92999063 0.54332180 0.67789480
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78223876 0.20012799 0.55587485
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91662380 0.42972738 0.58618103
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70105127 0.43691732 0.51452653
0.75335638 0.10045113 0.36004603
0.66712269 0.09788327 0.65156584
0.50281236 0.18890641 0.33813977
0.39490643 0.14802538 0.66306429
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82729625 0.71818636 0.58661126
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88560858 0.97879674 0.59350991
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68850856 0.90824336 0.51928236
0.77077209 0.62497623 0.35999568
0.66504404 0.57615568 0.66264939
0.51473769 0.68439684 0.33443513
0.40120854 0.61801970 0.67669280
0.55808248 0.34446355 0.69867347
0.54330907 0.27436337 0.58609187
0.83111596 0.78126435 0.69921086
0.12095981 0.36530594 0.67235637
0.16087917 0.64899210 0.62333051
0.73222464 0.45204982 0.76247054
0.50707965 0.58287311 0.76664353
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
0.61413757 0.23095037 0.56206468
0.08132333 0.01692009 0.61861467
0.76936914 0.85927151 0.69521958
0.14688561 0.26807384 0.67339061
0.11042477 0.61624650 0.65650941
0.80924429 0.51213799 0.76758207
0.53433462 0.57352016 0.80630403
0.36914453 0.67659820 0.70829736
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96138538 0.86773218 14.27141312
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33405709 3.42691549 12.60716719
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.09951072 5.82814893 14.40761860
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.32111205 8.18517180 12.62562375
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91919883 1.18940485 14.44906053
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11497751 3.44594439 12.56083567
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91211578 6.38738412 15.29275220
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14495611 8.34378925 12.77144794
9.39820146 3.78422168 15.24360186
5.29932107 2.15022209 15.30313371
5.91599017 4.83490854 16.85691836
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97710248 1.84028246 12.94899204
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46402975 4.31366371 13.97075024
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88366222 3.96069102 12.04969430
2.55189904 0.71328685 8.35220220
1.47085706 0.72096567 14.92563178
0.08340505 1.43866339 7.87971415
8.73204165 2.25464232 15.41363364
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66191409 6.71064707 13.16131523
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63401386 9.19272289 13.86631854
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77507249 8.44532127 12.17544308
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.06212630 5.29430148 15.88150245
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62238479 1.95011118 13.02285811
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93187563 4.18740110 13.73286159
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83126791 4.25746218 12.05416290
7.34094564 0.97882796 8.43504318
6.50065697 0.95380591 15.26467600
4.89956454 1.84076451 7.92183033
3.84809462 1.44240667 15.53405801
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.06143939 6.99823771 13.74294088
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62965340 9.53770865 13.90456025
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70904773 8.85021394 12.16558096
7.51064989 6.08996838 8.43386359
6.48040194 5.61424532 15.52433786
5.01576877 6.66898182 7.83503921
3.90950440 6.02218172 15.85334238
5.43813427 3.35656306 16.36829848
5.29417744 2.67348447 13.73077278
8.09865987 7.61288983 16.38088828
1.17867110 3.55965798 15.75174988
1.56765811 6.32398670 14.60318772
7.13503120 4.40491810 17.86291582
4.94114638 5.67970210 17.96067929
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
5.98435301 2.25045431 13.16787146
0.79244055 0.16487477 14.49270653
7.49697910 8.37301656 16.28738185
1.43130039 2.61219728 15.77597973
1.07601429 6.00490309 15.38049237
7.88553532 4.99043646 17.98266711
5.20672752 5.58856397 18.88983280
3.59706243 6.59298937 16.59376389
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4234823E+04 (-0.2385992E+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 = 46077.40863994
-Hartree energ DENC = -76188.01515152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76740328
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01509502
eigenvalues EBANDS = -1927.41248491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.82341821 eV
energy without entropy = 4234.80832319 energy(sigma->0) = 4234.81838654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4661187E+04 (-0.4561575E+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 = 46077.40863994
-Hartree energ DENC = -76188.01515152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76740328
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01194334
eigenvalues EBANDS = -6588.59586627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.36311483 eV
energy without entropy = -426.37505816 energy(sigma->0) = -426.36709594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5162198E+03 (-0.5139962E+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 = 46077.40863994
-Hartree energ DENC = -76188.01515152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76740328
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11613577
eigenvalues EBANDS = -7104.91983706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.58289318 eV
energy without entropy = -942.69902896 energy(sigma->0) = -942.62160511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1234371E+02 (-0.1229867E+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 = 46077.40863994
-Hartree energ DENC = -76188.01515152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76740328
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12302908
eigenvalues EBANDS = -7117.27043850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.92660132 eV
energy without entropy = -955.04963040 energy(sigma->0) = -954.96761101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4008369E+00 (-0.4003015E+00)
number of electron 560.0000464 magnetization
augmentation part 51.8846068 magnetization
Broyden mixing:
rms(total) = 0.81140E+01 rms(broyden)= 0.81084E+01
rms(prec ) = 0.84266E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -76188.01515152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76740328
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12144290
eigenvalues EBANDS = -7117.66968922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.32743821 eV
energy without entropy = -955.44888112 energy(sigma->0) = -955.36791918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080186E+03 (-0.4708743E+02)
number of electron 560.0000389 magnetization
augmentation part 42.2411115 magnetization
Broyden mixing:
rms(total) = 0.37571E+01 rms(broyden)= 0.37548E+01
rms(prec ) = 0.37909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
1.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -77512.62335420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.58447474
PAW double counting = 45836.31676631 -45439.66324572
entropy T*S EENTRO = 0.10733589
eigenvalues EBANDS = -5745.15662177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.30883382 eV
energy without entropy = -847.41616971 energy(sigma->0) = -847.34461245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5164737E+00 (-0.1476508E+01)
number of electron 560.0000386 magnetization
augmentation part 41.5559931 magnetization
Broyden mixing:
rms(total) = 0.14732E+01 rms(broyden)= 0.14730E+01
rms(prec ) = 0.15017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
1.2820 1.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -77731.03891002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.66630258
PAW double counting = 65344.52933376 -64947.54748720
entropy T*S EENTRO = 0.03331222
eigenvalues EBANDS = -5537.56072242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79236015 eV
energy without entropy = -846.82567237 energy(sigma->0) = -846.80346423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3655498E+00 (-0.1092344E+00)
number of electron 560.0000388 magnetization
augmentation part 41.7584315 magnetization
Broyden mixing:
rms(total) = 0.58816E+00 rms(broyden)= 0.58813E+00
rms(prec ) = 0.60679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
1.0916 1.0916 2.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -77840.22115719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.72065327
PAW double counting = 75633.35737341 -75236.37504040
entropy T*S EENTRO = 0.05221578
eigenvalues EBANDS = -5432.08666617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42681038 eV
energy without entropy = -846.47902615 energy(sigma->0) = -846.44421564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.9462320E-01 (-0.5488781E-01)
number of electron 560.0000387 magnetization
augmentation part 41.7016493 magnetization
Broyden mixing:
rms(total) = 0.13816E+00 rms(broyden)= 0.13780E+00
rms(prec ) = 0.15566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
2.4695 1.1149 1.1149 0.7740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -77969.77417982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.36338322
PAW double counting = 83047.87079211 -82651.43268956
entropy T*S EENTRO = 0.11065295
eigenvalues EBANDS = -5307.59595701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33218718 eV
energy without entropy = -846.44284013 energy(sigma->0) = -846.36907149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) :-0.1837930E-01 (-0.3254002E-01)
number of electron 560.0000389 magnetization
augmentation part 41.6815065 magnetization
Broyden mixing:
rms(total) = 0.12518E+00 rms(broyden)= 0.12440E+00
rms(prec ) = 0.14493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
2.5262 1.2613 1.0794 0.8885 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -77986.15394187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75258044
PAW double counting = 82848.74550660 -82452.31333485
entropy T*S EENTRO = 0.07164436
eigenvalues EBANDS = -5291.57883207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35056648 eV
energy without entropy = -846.42221083 energy(sigma->0) = -846.37444793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) : 0.2359513E-01 (-0.3392272E-02)
number of electron 560.0000387 magnetization
augmentation part 41.6673041 magnetization
Broyden mixing:
rms(total) = 0.12229E+00 rms(broyden)= 0.12122E+00
rms(prec ) = 0.14195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
2.5408 1.4484 1.0011 1.0011 0.4859 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78003.92441314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06784682
PAW double counting = 82796.64367218 -82400.19847819
entropy T*S EENTRO = 0.11993701
eigenvalues EBANDS = -5274.16134696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32697134 eV
energy without entropy = -846.44690836 energy(sigma->0) = -846.36695035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.1902923E-01 (-0.1021827E-02)
number of electron 560.0000387 magnetization
augmentation part 41.6623994 magnetization
Broyden mixing:
rms(total) = 0.64499E-01 rms(broyden)= 0.63810E-01
rms(prec ) = 0.76769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
2.5483 1.4994 0.9620 0.9620 0.5189 0.5189 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78010.18692151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19601504
PAW double counting = 82651.40296746 -82254.93191157
entropy T*S EENTRO = 0.12137563
eigenvalues EBANDS = -5268.03527810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30794212 eV
energy without entropy = -846.42931775 energy(sigma->0) = -846.34840066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.3484644E-02 (-0.3354087E-02)
number of electron 560.0000388 magnetization
augmentation part 41.6624179 magnetization
Broyden mixing:
rms(total) = 0.42308E-01 rms(broyden)= 0.42168E-01
rms(prec ) = 0.54120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
2.5963 1.9795 1.0605 1.0605 0.9842 0.4276 0.4276 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78017.61467532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23672198
PAW double counting = 82555.87155519 -82159.37035729
entropy T*S EENTRO = 0.12670360
eigenvalues EBANDS = -5260.68021657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30445747 eV
energy without entropy = -846.43116107 energy(sigma->0) = -846.34669201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.5617083E-02 (-0.1892040E-02)
number of electron 560.0000387 magnetization
augmentation part 41.6673119 magnetization
Broyden mixing:
rms(total) = 0.52751E-01 rms(broyden)= 0.52474E-01
rms(prec ) = 0.64755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
2.6885 2.2470 1.1444 1.1444 1.0539 0.6204 0.6204 0.3156 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78037.15463854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35270362
PAW double counting = 82279.26672035 -81882.68735337
entropy T*S EENTRO = 0.13692702
eigenvalues EBANDS = -5241.33901040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29884039 eV
energy without entropy = -846.43576741 energy(sigma->0) = -846.34448273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.2031835E-02 (-0.3273017E-02)
number of electron 560.0000388 magnetization
augmentation part 41.6676894 magnetization
Broyden mixing:
rms(total) = 0.43717E-01 rms(broyden)= 0.43193E-01
rms(prec ) = 0.56839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
2.6039 2.3270 1.1348 1.1348 1.0021 0.8542 0.5386 0.5386 0.2777 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78048.88715973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42624026
PAW double counting = 82189.37701798 -81792.76764345
entropy T*S EENTRO = 0.13689653
eigenvalues EBANDS = -5229.70797108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29680855 eV
energy without entropy = -846.43370508 energy(sigma->0) = -846.34244073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.1964481E-02 (-0.5504259E-03)
number of electron 560.0000387 magnetization
augmentation part 41.6673550 magnetization
Broyden mixing:
rms(total) = 0.16051E-01 rms(broyden)= 0.15907E-01
rms(prec ) = 0.23738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
2.5910 2.5910 1.1649 1.1649 1.0949 1.0949 0.5578 0.5578 0.5726 0.2671
0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78053.98345171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44132584
PAW double counting = 82171.09570145 -81774.48180890
entropy T*S EENTRO = 0.13902445
eigenvalues EBANDS = -5224.63144613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29484407 eV
energy without entropy = -846.43386852 energy(sigma->0) = -846.34118556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1162695E-02 (-0.4245702E-03)
number of electron 560.0000387 magnetization
augmentation part 41.6657099 magnetization
Broyden mixing:
rms(total) = 0.14376E-01 rms(broyden)= 0.14225E-01
rms(prec ) = 0.20253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
2.7891 2.5747 1.3149 1.3149 1.1233 1.1233 0.7111 0.7111 0.5295 0.5295
0.2681 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78063.61033188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48237266
PAW double counting = 82146.78530637 -81750.16254354
entropy T*S EENTRO = 0.14066097
eigenvalues EBANDS = -5215.05728227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29600677 eV
energy without entropy = -846.43666773 energy(sigma->0) = -846.34289376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2434054E-02 (-0.1524702E-03)
number of electron 560.0000387 magnetization
augmentation part 41.6665097 magnetization
Broyden mixing:
rms(total) = 0.11343E-01 rms(broyden)= 0.11334E-01
rms(prec ) = 0.15468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
3.1056 2.5781 2.1008 1.0650 1.0650 1.0285 1.0285 0.8041 0.5437 0.5437
0.5954 0.2678 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78072.89741672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51254485
PAW double counting = 82169.10972666 -81772.48007836
entropy T*S EENTRO = 0.14198291
eigenvalues EBANDS = -5205.81101109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29844082 eV
energy without entropy = -846.44042373 energy(sigma->0) = -846.34576846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3210192E-02 (-0.1106642E-03)
number of electron 560.0000387 magnetization
augmentation part 41.6659134 magnetization
Broyden mixing:
rms(total) = 0.53483E-02 rms(broyden)= 0.52752E-02
rms(prec ) = 0.79206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
3.8258 2.6113 2.2656 1.2249 1.2249 1.0394 1.0394 0.9783 0.5442 0.5442
0.6139 0.6139 0.2679 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78080.62018883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53623519
PAW double counting = 82193.80524812 -81797.17414506
entropy T*S EENTRO = 0.14256633
eigenvalues EBANDS = -5198.11717769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30165101 eV
energy without entropy = -846.44421735 energy(sigma->0) = -846.34917312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3021803E-02 (-0.5174920E-04)
number of electron 560.0000387 magnetization
augmentation part 41.6655427 magnetization
Broyden mixing:
rms(total) = 0.37450E-02 rms(broyden)= 0.37320E-02
rms(prec ) = 0.52275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
4.6366 2.6325 2.3559 1.4575 1.0408 1.0408 1.0753 1.0753 0.7681 0.5424
0.5424 0.6064 0.6064 0.2678 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78086.23791260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55000418
PAW double counting = 82206.16270769 -81809.53224608
entropy T*S EENTRO = 0.14331862
eigenvalues EBANDS = -5192.51635555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30467282 eV
energy without entropy = -846.44799144 energy(sigma->0) = -846.35244569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1681476E-02 (-0.2228784E-04)
number of electron 560.0000387 magnetization
augmentation part 41.6649977 magnetization
Broyden mixing:
rms(total) = 0.28859E-02 rms(broyden)= 0.28778E-02
rms(prec ) = 0.37107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
4.9793 2.6577 2.4089 1.5833 1.1062 1.1062 1.0940 1.0940 0.8702 0.5427
0.5427 0.7087 0.5981 0.5981 0.2678 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78088.73440799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55596734
PAW double counting = 82215.13504643 -81818.50730095
entropy T*S EENTRO = 0.14295784
eigenvalues EBANDS = -5190.02442789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30635429 eV
energy without entropy = -846.44931213 energy(sigma->0) = -846.35400690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1014325E-02 (-0.1021712E-04)
number of electron 560.0000387 magnetization
augmentation part 41.6652004 magnetization
Broyden mixing:
rms(total) = 0.21181E-02 rms(broyden)= 0.21120E-02
rms(prec ) = 0.25949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
5.6169 2.7829 2.4971 1.8510 1.3690 0.9939 0.9939 1.0896 1.0896 0.5424
0.5424 0.7427 0.7427 0.6036 0.6036 0.2678 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78090.13167917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55519736
PAW double counting = 82218.51916115 -81821.89208531
entropy T*S EENTRO = 0.14298493
eigenvalues EBANDS = -5188.62675852
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30736862 eV
energy without entropy = -846.45035355 energy(sigma->0) = -846.35503026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.7238128E-03 (-0.3617642E-05)
number of electron 560.0000387 magnetization
augmentation part 41.6652323 magnetization
Broyden mixing:
rms(total) = 0.17486E-02 rms(broyden)= 0.17425E-02
rms(prec ) = 0.21620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
6.5143 2.9438 2.4783 1.8115 1.8115 0.9888 0.9888 1.0985 1.0985 0.9337
0.5427 0.5427 0.2678 0.2678 0.7090 0.7090 0.5792 0.5792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78091.11610518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55461064
PAW double counting = 82219.74734904 -81823.12125393
entropy T*S EENTRO = 0.14297259
eigenvalues EBANDS = -5187.64147652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30809243 eV
energy without entropy = -846.45106502 energy(sigma->0) = -846.35574996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2686679E-03 (-0.2327794E-05)
number of electron 560.0000387 magnetization
augmentation part 41.6652178 magnetization
Broyden mixing:
rms(total) = 0.90011E-03 rms(broyden)= 0.89151E-03
rms(prec ) = 0.10902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
6.7762 2.8263 2.4733 2.4733 1.6245 1.0708 1.0708 1.0478 1.0478 0.9098
0.9098 0.5427 0.5427 0.2678 0.2678 0.7495 0.6299 0.6299 0.5488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78091.52751817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55472896
PAW double counting = 82219.26157631 -81822.63575500
entropy T*S EENTRO = 0.14296426
eigenvalues EBANDS = -5187.23016838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30836110 eV
energy without entropy = -846.45132536 energy(sigma->0) = -846.35601585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1417594E-03 (-0.9986228E-06)
number of electron 560.0000387 magnetization
augmentation part 41.6652383 magnetization
Broyden mixing:
rms(total) = 0.56475E-03 rms(broyden)= 0.56370E-03
rms(prec ) = 0.70439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
7.4910 3.2798 2.5036 2.1939 2.1939 1.1080 1.1080 1.0997 1.0997 0.9371
0.9371 0.8232 0.8232 0.5428 0.5428 0.2678 0.2678 0.6085 0.6085 0.5491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78091.64778836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55529310
PAW double counting = 82217.51851098 -81820.89234620
entropy T*S EENTRO = 0.14291496
eigenvalues EBANDS = -5187.11089827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30850286 eV
energy without entropy = -846.45141782 energy(sigma->0) = -846.35614118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1135263E-03 (-0.7116164E-06)
number of electron 560.0000387 magnetization
augmentation part 41.6651898 magnetization
Broyden mixing:
rms(total) = 0.39537E-03 rms(broyden)= 0.39383E-03
rms(prec ) = 0.46032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
7.7547 3.4042 2.5841 2.2820 2.2820 1.3001 1.0502 1.0502 1.0546 1.0546
0.9542 0.9542 0.9098 0.5427 0.5427 0.2678 0.2678 0.6565 0.6297 0.6297
0.5587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78091.71915199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55549245
PAW double counting = 82217.95265044 -81821.32668474
entropy T*S EENTRO = 0.14281443
eigenvalues EBANDS = -5187.03954791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30861638 eV
energy without entropy = -846.45143082 energy(sigma->0) = -846.35622119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2766924E-04 (-0.4469086E-06)
number of electron 560.0000387 magnetization
augmentation part 41.6651531 magnetization
Broyden mixing:
rms(total) = 0.30980E-03 rms(broyden)= 0.30857E-03
rms(prec ) = 0.35642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
7.7287 3.5085 2.5686 2.3592 2.3592 1.3945 1.1027 1.1027 1.0512 1.0512
0.9082 0.9082 0.9590 0.5428 0.5428 0.2678 0.2678 0.6421 0.6421 0.5665
0.5665 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78091.72897380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55587786
PAW double counting = 82217.72852383 -81821.10248209
entropy T*S EENTRO = 0.14277971
eigenvalues EBANDS = -5187.03018048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30864405 eV
energy without entropy = -846.45142376 energy(sigma->0) = -846.35623729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1076923E-04 (-0.1643158E-06)
number of electron 560.0000387 magnetization
augmentation part 41.6651454 magnetization
Broyden mixing:
rms(total) = 0.31193E-03 rms(broyden)= 0.31152E-03
rms(prec ) = 0.36984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
7.8648 3.9216 2.6064 2.6064 2.3790 1.5019 1.0883 1.0883 1.0116 1.0116
1.0183 1.0183 1.0412 1.0412 0.5427 0.5427 0.2678 0.2678 0.7235 0.7235
0.6091 0.6091 0.5532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78091.70781221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55575584
PAW double counting = 82217.69437808 -81821.06830556
entropy T*S EENTRO = 0.14276208
eigenvalues EBANDS = -5187.05124398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30865482 eV
energy without entropy = -846.45141690 energy(sigma->0) = -846.35624218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1068370E-04 (-0.8577958E-07)
number of electron 560.0000387 magnetization
augmentation part 41.6651528 magnetization
Broyden mixing:
rms(total) = 0.12987E-03 rms(broyden)= 0.12913E-03
rms(prec ) = 0.15319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5089
7.9867 4.4889 2.6972 2.6972 2.1369 1.9202 1.2149 1.2149 0.9508 0.9508
1.1097 1.1097 1.0664 1.0664 0.5427 0.5427 0.2678 0.2678 0.7420 0.7420
0.7264 0.6095 0.6095 0.5512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78091.70754607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55562634
PAW double counting = 82217.23010024 -81820.60389597
entropy T*S EENTRO = 0.14276098
eigenvalues EBANDS = -5187.05152195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30866551 eV
energy without entropy = -846.45142649 energy(sigma->0) = -846.35625250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3774832E-05 (-0.6273599E-07)
number of electron 560.0000387 magnetization
augmentation part 41.6651528 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.40863994
-Hartree energ DENC = -78091.70684860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55550188
PAW double counting = 82216.96077949 -81820.33449505
entropy T*S EENTRO = 0.14275826
eigenvalues EBANDS = -5187.05217619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30866928 eV
energy without entropy = -846.45142754 energy(sigma->0) = -846.35625537
--------------------------------------------------------------------------------------------------------
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 -90.0730 2 -90.0896 3 -90.1315 4 -89.8981 5 -89.9624
6 -90.0838 7 -90.3247 8 -90.0244 9 -90.0460 10 -89.7407
11 -89.8980 12 -90.2264 13 -90.0822 14 -90.0657 15 -90.2035
16 -90.0490 17 -90.9770 18 -89.9019 19 -90.1662 20 -90.0510
21 -90.2672 22 -90.0011 23 -89.9766 24 -90.6097 25 -89.9031
26 -90.3361 27 -90.0623 28 -91.0651 29 -90.6573 30 -90.5266
31 -90.2868 32 -75.4518 33 -76.0837 34 -75.9638 35 -75.9999
36 -76.4482 37 -75.9086 38 -75.9597 39 -75.7569 40 -75.9639
41 -76.0649 42 -75.9854 43 -75.7104 44 -75.9478 45 -76.2399
46 -75.9197 47 -76.5355 48 -75.4342 49 -75.9190 50 -75.9206
51 -75.9884 52 -76.4356 53 -76.0355 54 -75.9769 55 -76.0885
56 -75.9717 57 -76.1009 58 -75.9819 59 -76.1498 60 -75.9179
61 -75.8861 62 -76.3690 63 -75.4406 64 -76.2521 65 -75.9246
66 -76.7245 67 -76.4808 68 -76.1847 69 -75.9245 70 -76.4163
71 -75.9828 72 -76.1923 73 -75.9769 74 -76.3549 75 -75.9954
76 -76.4950 77 -76.0437 78 -76.1396 79 -75.4385 80 -75.8737
81 -75.9064 82 -76.3636 83 -76.4860 84 -75.9804 85 -75.9535
86 -76.7534 87 -75.9929 88 -76.3358 89 -75.9893 90 -76.2474
91 -75.9319 92 -76.1251 93 -75.9470 94 -75.8241 95 -76.3392
96 -76.2228 97 -76.1150 98 -76.1820 99 -75.6635 100 -75.8604
101 -75.9276 102 -38.9326 103 -40.6804 104 -38.9460 105 -40.6601
106 -38.9147 107 -40.7066 108 -38.9331 109 -40.7134 110 -40.1800
111 -40.2131 112 -40.3596 113 -40.0339 114 -39.8246 115 -40.3114
116 -40.1875 117 -39.8399
E-fermi : -2.2817 XC(G=0): -6.1320 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2030 2.00000
2 -21.6692 2.00000
3 -21.6056 2.00000
4 -21.5084 2.00000
5 -21.4950 2.00000
6 -21.3899 2.00000
7 -21.3615 2.00000
8 -21.3241 2.00000
9 -21.2977 2.00000
10 -21.2810 2.00000
11 -21.2510 2.00000
12 -21.2305 2.00000
13 -21.1851 2.00000
14 -21.0875 2.00000
15 -21.0145 2.00000
16 -20.9639 2.00000
17 -20.9144 2.00000
18 -20.8992 2.00000
19 -20.8100 2.00000
20 -20.7975 2.00000
21 -20.7491 2.00000
22 -20.7423 2.00000
23 -20.7268 2.00000
24 -20.6847 2.00000
25 -20.5588 2.00000
26 -20.5000 2.00000
27 -20.4480 2.00000
28 -20.3860 2.00000
29 -20.3395 2.00000
30 -20.3056 2.00000
31 -20.2862 2.00000
32 -20.2545 2.00000
33 -20.2248 2.00000
34 -20.1779 2.00000
35 -20.1477 2.00000
36 -20.0943 2.00000
37 -20.0929 2.00000
38 -20.0875 2.00000
39 -20.0513 2.00000
40 -20.0311 2.00000
41 -20.0168 2.00000
42 -19.9341 2.00000
43 -19.9075 2.00000
44 -19.9040 2.00000
45 -19.8607 2.00000
46 -19.8473 2.00000
47 -19.8159 2.00000
48 -19.7735 2.00000
49 -19.7520 2.00000
50 -19.7302 2.00000
51 -19.7183 2.00000
52 -19.7071 2.00000
53 -19.6993 2.00000
54 -19.6831 2.00000
55 -19.6626 2.00000
56 -19.6476 2.00000
57 -19.6437 2.00000
58 -19.6369 2.00000
59 -19.6147 2.00000
60 -19.6139 2.00000
61 -19.6051 2.00000
62 -19.5962 2.00000
63 -19.5926 2.00000
64 -19.5836 2.00000
65 -19.5698 2.00000
66 -19.5581 2.00000
67 -19.5444 2.00000
68 -19.5275 2.00000
69 -19.5235 2.00000
70 -19.4255 2.00000
71 -11.5185 2.00000
72 -11.0906 2.00000
73 -11.0234 2.00000
74 -10.7959 2.00000
75 -10.7428 2.00000
76 -10.7164 2.00000
77 -10.6884 2.00000
78 -10.6526 2.00000
79 -10.6019 2.00000
80 -10.5085 2.00000
81 -10.3264 2.00000
82 -9.9444 2.00000
83 -9.9290 2.00000
84 -9.8901 2.00000
85 -9.8069 2.00000
86 -9.7636 2.00000
87 -9.7265 2.00000
88 -9.6832 2.00000
89 -9.6642 2.00000
90 -9.5956 2.00000
91 -9.5359 2.00000
92 -9.2775 2.00000
93 -9.0127 2.00000
94 -8.8831 2.00000
95 -8.8678 2.00000
96 -8.7749 2.00000
97 -8.7301 2.00000
98 -8.7101 2.00000
99 -8.6122 2.00000
100 -8.5760 2.00000
101 -8.5394 2.00000
102 -8.4885 2.00000
103 -8.4207 2.00000
104 -8.3801 2.00000
105 -8.2955 2.00000
106 -8.2470 2.00000
107 -8.1789 2.00000
108 -8.1378 2.00000
109 -8.0358 2.00000
110 -7.9996 2.00000
111 -7.9934 2.00000
112 -7.9654 2.00000
113 -7.8939 2.00000
114 -7.8840 2.00000
115 -7.8563 2.00000
116 -7.8205 2.00000
117 -7.7961 2.00000
118 -7.7791 2.00000
119 -7.7413 2.00000
120 -7.6982 2.00000
121 -7.6784 2.00000
122 -7.6420 2.00000
123 -7.6290 2.00000
124 -7.6009 2.00000
125 -7.5843 2.00000
126 -7.5186 2.00000
127 -7.4999 2.00000
128 -7.4711 2.00000
129 -7.4610 2.00000
130 -7.4460 2.00000
131 -7.4365 2.00000
132 -7.3770 2.00000
133 -7.3361 2.00000
134 -7.3138 2.00000
135 -7.3065 2.00000
136 -7.2393 2.00000
137 -7.2094 2.00000
138 -7.1607 2.00000
139 -6.9632 2.00000
140 -6.8621 2.00000
141 -6.7402 2.00000
142 -6.3703 2.00000
143 -6.0667 2.00000
144 -5.8158 2.00000
145 -5.7171 2.00000
146 -5.6732 2.00000
147 -5.6394 2.00000
148 -5.5846 2.00000
149 -5.4968 2.00000
150 -5.4625 2.00000
151 -5.4267 2.00000
152 -5.3903 2.00000
153 -5.3678 2.00000
154 -5.3329 2.00000
155 -5.3114 2.00000
156 -5.2788 2.00000
157 -5.2591 2.00000
158 -5.2482 2.00000
159 -5.2249 2.00000
160 -5.2103 2.00000
161 -5.1980 2.00000
162 -5.1527 2.00000
163 -5.1221 2.00000
164 -5.1112 2.00000
165 -5.0888 2.00000
166 -5.0815 2.00000
167 -5.0497 2.00000
168 -4.9730 2.00000
169 -4.9365 2.00000
170 -4.9317 2.00000
171 -4.9071 2.00000
172 -4.8868 2.00000
173 -4.8690 2.00000
174 -4.8305 2.00000
175 -4.8044 2.00000
176 -4.7971 2.00000
177 -4.7736 2.00000
178 -4.7385 2.00000
179 -4.6912 2.00000
180 -4.6907 2.00000
181 -4.6524 2.00000
182 -4.6354 2.00000
183 -4.6235 2.00000
184 -4.6085 2.00000
185 -4.5660 2.00000
186 -4.5441 2.00000
187 -4.5305 2.00000
188 -4.5223 2.00000
189 -4.5160 2.00000
190 -4.4996 2.00000
191 -4.4951 2.00000
192 -4.4586 2.00000
193 -4.4149 2.00000
194 -4.3975 2.00000
195 -4.3877 2.00000
196 -4.3816 2.00000
197 -4.3521 2.00000
198 -4.3344 2.00000
199 -4.3064 2.00000
200 -4.2672 2.00000
201 -4.2398 2.00000
202 -4.2074 2.00000
203 -4.1736 2.00000
204 -4.1464 2.00000
205 -4.1280 2.00000
206 -4.1141 2.00000
207 -4.0956 2.00000
208 -4.0752 2.00000
209 -4.0604 2.00000
210 -4.0401 2.00000
211 -4.0180 2.00000
212 -4.0092 2.00000
213 -3.9667 2.00000
214 -3.9023 2.00000
215 -3.8866 2.00000
216 -3.8508 2.00000
217 -3.8410 2.00000
218 -3.7885 2.00000
219 -3.7752 2.00000
220 -3.7515 2.00000
221 -3.7424 2.00000
222 -3.7407 2.00000
223 -3.7278 2.00000
224 -3.6768 2.00000
225 -3.6423 2.00000
226 -3.6148 2.00000
227 -3.6009 2.00000
228 -3.5882 2.00000
229 -3.5817 2.00000
230 -3.5536 2.00000
231 -3.5431 2.00000
232 -3.5380 2.00000
233 -3.5254 2.00000
234 -3.5056 2.00000
235 -3.4738 2.00000
236 -3.4186 2.00000
237 -3.4030 2.00000
238 -3.3850 2.00000
239 -3.3742 2.00000
240 -3.3483 2.00000
241 -3.3412 2.00000
242 -3.3144 2.00000
243 -3.2771 2.00000
244 -3.2614 2.00000
245 -3.2310 2.00000
246 -3.2126 2.00000
247 -3.1825 2.00000
248 -3.1576 2.00000
249 -3.1411 2.00000
250 -3.1324 2.00000
251 -3.1033 2.00000
252 -3.1002 2.00000
253 -3.0599 2.00000
254 -3.0527 2.00000
255 -3.0258 2.00000
256 -2.9918 2.00001
257 -2.9767 2.00001
258 -2.9451 2.00003
259 -2.9377 2.00004
260 -2.9283 2.00005
261 -2.9257 2.00005
262 -2.9011 2.00011
263 -2.8629 2.00031
264 -2.8601 2.00034
265 -2.8331 2.00068
266 -2.8285 2.00076
267 -2.7466 2.00489
268 -2.7239 2.00763
269 -2.6868 2.01472
270 -2.6568 2.02341
271 -2.6402 2.02943
272 -2.5893 2.05188
273 -2.5283 2.07090
274 -2.5201 2.07057
275 -2.4785 2.04673
276 -2.4682 2.03316
277 -2.4348 1.96134
278 -2.4194 1.91169
279 -2.3871 1.76917
280 -2.3727 1.68892
281 2.6593 -0.00000
282 3.1251 0.00000
283 3.6568 0.00000
284 4.0231 0.00000
285 4.3819 0.00000
286 4.4016 0.00000
287 4.4751 0.00000
288 4.5840 0.00000
289 4.6295 0.00000
290 4.8109 0.00000
291 4.9349 0.00000
292 5.0077 0.00000
293 5.1128 0.00000
294 5.2565 0.00000
295 5.3038 0.00000
296 5.3544 0.00000
297 5.4006 0.00000
298 5.4480 0.00000
299 5.4977 0.00000
300 5.5462 0.00000
301 5.5653 0.00000
302 5.6860 0.00000
303 5.7520 0.00000
304 5.8148 0.00000
305 5.8280 0.00000
306 5.9303 0.00000
307 5.9992 0.00000
308 6.1213 0.00000
309 6.1435 0.00000
310 6.1979 0.00000
311 6.2435 0.00000
312 6.2897 0.00000
313 6.3192 0.00000
314 6.3749 0.00000
315 6.4083 0.00000
316 6.4441 0.00000
317 6.4737 0.00000
318 6.4944 0.00000
319 6.5571 0.00000
320 6.5686 0.00000
321 6.6105 0.00000
322 6.6183 0.00000
323 6.6384 0.00000
324 6.7004 0.00000
325 6.7167 0.00000
326 6.7508 0.00000
327 6.7993 0.00000
328 6.8112 0.00000
329 6.8706 0.00000
330 6.8728 0.00000
331 6.9141 0.00000
332 6.9415 0.00000
333 6.9545 0.00000
334 7.0034 0.00000
335 7.0322 0.00000
336 7.0698 0.00000
337 7.1133 0.00000
338 7.1319 0.00000
339 7.1608 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1856 2.00000
2 -21.7030 2.00000
3 -21.5709 2.00000
4 -21.5100 2.00000
5 -21.4557 2.00000
6 -21.4384 2.00000
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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 57505.84726 57587.25241-69015.87976 -0.57599 305.41620 -179.09322
Hartree 67633.55934 67334.85506-56876.72191 21.86707 300.52133 -70.75322
E(xc) -2610.78417 -2608.88622 -2610.45143 0.82962 -0.07367 -0.39288
Local ************************118002.12662 3.09704 -609.82530 208.66669
n-local -803.89786 -794.91398 -779.52238 -9.34827 -1.41815 -3.33873
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Kinetic 10560.85356 10461.07989 10423.46549 -7.60612 3.55148 43.51328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -16.8980365 -26.4395062 -44.5789780 7.9022930 -1.4610004 1.5071746
in kB -12.1706694 -19.0428332 -32.1076361 5.6915604 -1.0522733 1.0855299
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.228E-03 0.466E-04 -.361E-03
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0.664E+01 0.608E+02 -.125E+03 -.108E+02 -.766E+02 0.111E+03 0.541E+01 0.155E+02 0.123E+02 -.359E-03 -.209E-03 -.674E-03
0.557E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.307E-03 -.232E-03 0.165E-03
-.392E+01 -.146E+03 -.321E+03 -.320E+01 0.167E+03 0.335E+03 0.711E+01 -.210E+02 -.136E+02 0.987E-04 -.897E-04 -.768E-03
-.308E+02 0.588E+02 0.147E+03 0.360E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.319E-03 -.126E-04 -.583E-03
0.206E+02 0.214E+03 -.894E+03 -.281E+02 -.238E+03 0.908E+03 0.743E+01 0.246E+02 -.138E+02 0.199E-03 -.187E-03 -.195E-03
-.144E+02 -.618E+02 0.290E+03 0.178E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 -.939E-04 -.252E-07 -.779E-03
0.780E+02 0.121E+03 -.991E+03 -.903E+02 -.124E+03 0.102E+04 0.123E+02 0.349E+01 -.284E+02 0.986E-04 -.174E-03 0.254E-03
0.711E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.258E-03 -.258E-03 0.120E-02
0.453E+02 -.574E+02 -.112E+03 -.565E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.756E-04 0.653E-04 -.921E-03
0.624E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.141E-03 0.366E-04 -.231E-03
-.176E+00 0.409E+01 -.491E+03 0.147E+01 -.186E+02 0.481E+03 -.148E+01 0.145E+02 0.106E+02 -.138E-03 0.316E-03 -.506E-03
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0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.161E+00 0.151E+02 0.360E+01 0.224E-03 0.260E-03 0.175E-04
0.460E+02 0.639E+02 -.179E+03 -.598E+02 -.773E+02 0.163E+03 0.130E+02 0.136E+02 0.176E+02 -.276E-03 0.205E-03 -.636E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.416E+01 -.221E-03 0.159E-03 0.866E-04
0.269E+02 0.172E+02 -.388E+03 -.369E+02 -.107E+02 0.400E+03 0.100E+02 -.652E+01 -.119E+02 0.111E-03 0.167E-03 -.672E-03
-.359E+02 0.230E+02 0.127E+03 0.456E+02 -.304E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.196E-03 -.968E-05 -.624E-03
0.652E+02 -.111E+03 -.637E+03 -.830E+02 0.111E+03 0.616E+03 0.183E+02 0.333E+00 0.210E+02 0.494E-03 0.266E-03 -.762E-03
-.232E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.127E-03 0.681E-04 -.709E-03
0.466E+02 -.130E+03 -.842E+03 -.208E+02 0.113E+03 0.840E+03 -.263E+02 0.175E+02 0.964E+00 -.122E-03 0.245E-03 -.263E-03
0.720E+02 0.102E+03 -.912E+03 -.788E+02 -.106E+03 0.925E+03 0.649E+01 0.374E+01 -.131E+02 -.187E-03 -.942E-03 -.190E-03
0.104E+02 -.136E+02 -.502E+03 -.314E+02 0.380E+02 0.495E+03 0.210E+02 -.243E+02 0.695E+01 0.444E-03 -.292E-03 -.531E-03
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0.825E+02 -.147E+03 -.685E+03 -.953E+02 0.170E+03 0.659E+03 0.126E+02 -.226E+02 0.266E+02 -.392E-03 0.121E-03 -.222E-03
-.111E+03 0.998E+02 -.920E+03 0.104E+03 -.134E+03 0.935E+03 0.793E+01 0.335E+02 -.143E+02 0.530E-03 -.570E-03 0.562E-03
0.142E+03 -.132E+03 -.850E+03 -.170E+03 0.150E+03 0.832E+03 0.280E+02 -.187E+02 0.172E+02 -.570E-04 0.145E-03 0.663E-03
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.309E-04 -.286E-05 0.121E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.237E-04 0.833E-04 0.123E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.362E-04 -.192E-04 0.116E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.293E-05 -.441E-04 0.119E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.984E-04 -.158E-03 0.169E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.197E-04 0.826E-04 0.111E-03
-.285E+02 0.391E+02 -.277E+02 0.337E+02 -.423E+02 0.232E+02 -.531E+01 0.322E+01 0.461E+01 0.584E-04 -.463E-04 -.116E-03
0.451E+02 0.541E+02 -.947E+02 -.509E+02 -.587E+02 0.913E+02 0.575E+01 0.462E+01 0.340E+01 -.113E-03 -.226E-04 -.711E-04
0.480E+02 -.752E+02 -.145E+03 -.530E+02 0.817E+02 0.145E+03 0.498E+01 -.653E+01 0.560E+00 -.333E-04 0.141E-03 -.402E-04
-.254E+02 0.746E+02 -.160E+03 0.276E+02 -.823E+02 0.160E+03 -.226E+01 0.777E+01 -.315E+00 -.300E-04 -.625E-04 0.674E-04
0.262E+02 -.438E+01 -.196E+03 -.307E+02 0.183E+01 0.202E+03 0.434E+01 0.256E+01 -.650E+01 -.627E-04 0.138E-06 0.700E-05
-.819E+02 -.485E+02 -.160E+03 0.893E+02 0.540E+02 0.161E+03 -.691E+01 -.511E+01 -.120E+01 0.344E-03 0.144E-03 0.113E-03
-.605E+01 -.661E+01 -.195E+03 0.837E+01 0.579E+01 0.203E+03 -.207E+01 0.630E+00 -.804E+01 -.153E-04 -.159E-04 0.371E-03
0.424E+02 -.735E+02 -.200E+03 -.445E+02 0.775E+02 0.205E+03 0.227E+01 -.449E+01 -.614E+01 -.141E-03 0.208E-03 0.147E-03
-----------------------------------------------------------------------------------------------
-.890E+02 -.851E+02 0.384E+02 -.924E-13 0.118E-11 -.264E-11 0.891E+02 0.851E+02 -.383E+02 0.105E-02 -.151E-02 -.287E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.028987 0.061047 0.019126
3.58959 1.21708 7.20073 -0.068044 -0.049203 0.033531
2.96139 0.86773 14.27141 0.122881 0.062297 0.153194
0.92656 3.88259 3.51145 -0.027629 -0.000599 0.092173
0.85831 3.73111 10.84176 -0.031709 0.297866 -0.544006
3.37277 3.62283 5.36114 0.017750 0.005981 0.076833
3.33406 3.42692 12.60717 0.046665 -0.259583 -0.408378
1.20356 6.15965 8.95365 -0.041079 -0.132452 0.095785
3.64701 6.09212 7.18926 0.026352 0.013188 0.110169
3.09951 5.82815 14.40762 0.387371 0.082510 1.041690
1.05408 8.74028 3.43899 0.012885 0.004132 0.100555
0.80825 8.54511 10.86511 0.323057 -0.091439 -0.044966
3.45220 8.50379 5.35799 -0.001115 -0.041739 0.096128
3.32111 8.18517 12.62562 -0.059414 0.387180 -0.158971
6.03615 1.69686 9.06506 0.061832 -0.084053 -0.228243
8.42030 0.97298 7.22532 0.082224 0.003866 0.001715
7.91920 1.18940 14.44906 -0.158876 0.029878 0.102963
5.76205 3.60490 3.48479 0.010163 0.022855 0.089193
5.79472 4.14746 10.80471 -0.239817 0.845674 -0.324691
8.20043 3.39586 5.38124 0.034291 -0.004758 0.101671
8.11498 3.44594 12.56084 0.048850 0.002707 0.014139
6.10805 6.62384 9.02796 -0.048454 -0.067165 0.099106
8.48264 5.90085 7.15209 -0.004205 0.030667 0.085130
7.91212 6.38738 15.29275 0.254055 0.303428 0.056928
5.83325 8.48218 3.46283 -0.001249 0.017448 0.094690
5.69748 9.02149 10.85720 0.393036 -0.650166 0.519062
8.29882 8.29484 5.30974 0.011894 -0.013321 0.132455
8.14496 8.34379 12.77145 -0.019167 -0.090256 0.060187
9.39820 3.78422 15.24360 0.023978 0.025102 -0.034755
5.29932 2.15022 15.30313 -0.092077 -0.274435 -0.269521
5.91599 4.83491 16.85692 -0.740606 0.523507 0.729010
0.64439 0.17696 2.42622 -0.010015 -0.008819 -0.035771
0.74100 0.30869 10.27768 -0.123595 -0.013036 -0.052099
2.88448 2.37469 6.29324 -0.004275 0.042794 -0.023838
2.97710 1.84028 12.94899 0.001890 0.137073 0.078324
1.45151 2.64674 2.52576 0.006946 0.005473 -0.045806
1.46876 2.72366 9.72716 -0.041764 -0.083518 -0.025392
4.02164 4.79926 6.28100 0.009983 -0.108827 -0.060017
3.46403 4.31366 13.97075 0.003010 -0.063585 -0.009550
4.47974 3.03892 4.31776 0.057804 -0.021934 -0.053681
4.31661 3.68215 11.26569 -0.567318 -0.629620 1.557359
2.11706 4.27240 4.55941 -0.072843 0.018815 -0.057204
1.88366 3.96069 12.04969 0.000481 0.029289 0.094484
2.55190 0.71329 8.35220 0.040513 -0.002598 -0.028809
1.47086 0.72097 14.92563 0.043194 0.013992 -0.035627
0.08341 1.43866 7.87971 -0.026787 0.020998 -0.037442
8.73204 2.25464 15.41363 -0.045729 0.010824 0.025594
0.44175 5.09899 2.57529 0.005431 -0.001600 -0.022617
0.63773 5.16482 10.10864 -0.229653 0.103452 -0.309594
2.95125 7.26048 6.28911 -0.023195 0.083292 -0.068846
3.66191 6.71065 13.16132 0.078345 -0.071741 -0.199098
1.56248 7.45987 2.50371 0.003012 -0.015102 -0.037775
1.35048 7.61258 9.66019 -0.039222 0.081675 0.045072
4.05657 9.69745 6.29069 0.017817 -0.065284 -0.045655
3.63401 9.19272 13.86632 -0.026149 0.025192 -0.035871
4.59099 7.91576 4.35308 0.063044 0.007099 -0.045940
4.23281 8.50859 11.33557 0.363291 0.154349 -0.360466
2.22236 9.13945 4.50719 -0.070074 0.020023 -0.059128
1.77507 8.44532 12.17544 -0.033827 -0.034463 0.009870
2.64685 5.65476 8.40204 0.023777 0.022306 -0.052437
0.22681 6.28753 7.66557 0.004818 0.042003 -0.051060
9.06213 5.29430 15.88150 -0.370587 -0.059908 -0.012289
5.38392 9.65427 2.45359 0.029070 -0.018683 -0.031921
5.55520 0.81078 10.34841 0.080723 -0.061038 0.256276
7.91224 1.92803 6.01403 -0.025347 0.065145 -0.030623
7.62238 1.95011 13.02286 -0.029299 0.059302 0.000993
6.28554 2.33641 2.54176 -0.005980 -0.007824 -0.037626
6.36658 3.19261 9.61539 0.062701 -0.048748 0.191761
8.51294 4.36385 6.64820 -0.007688 -0.107382 -0.088838
8.93188 4.18740 13.73286 -0.071065 -0.005676 -0.017171
9.44878 3.23774 4.36018 0.095625 -0.016836 -0.080396
9.16950 3.21020 11.41731 1.217711 -0.286823 -1.807769
6.92645 3.97821 4.56292 -0.073423 0.021721 -0.055007
6.83127 4.25746 12.05416 -0.012533 0.028024 0.066670
7.34095 0.97883 8.43504 -0.104832 0.031007 0.070887
6.50066 0.95381 15.26468 -0.080573 0.433590 0.124890
4.89956 1.84076 7.92183 0.041647 0.014651 0.054059
3.84809 1.44241 15.53406 0.026651 0.107303 -0.020537
5.34721 4.79373 2.48188 0.014336 0.009622 -0.051450
5.67529 5.67096 10.26805 -0.179447 0.035744 -0.304712
7.99725 6.80777 5.89551 -0.019928 0.073596 -0.068527
8.06144 6.99824 13.74294 -0.191274 -0.033793 0.113348
6.32564 7.19929 2.52386 0.009953 -0.000675 -0.034487
6.26555 8.12359 9.63228 -0.017585 0.112717 -0.058662
8.61515 9.23336 6.60173 0.003580 -0.078300 -0.065817
8.62965 9.53771 13.90456 -0.046483 -0.047795 0.014660
9.54610 8.16156 4.28925 0.096465 -0.006213 -0.076302
9.07397 8.10290 11.39116 -0.781598 0.232551 1.817904
7.02883 8.89158 4.49465 -0.087961 0.051805 -0.080283
6.70905 8.85021 12.16558 -0.005700 0.002148 0.068317
7.51065 6.08997 8.43386 -0.005332 -0.015120 -0.023076
6.48040 5.61425 15.52434 0.433002 0.391368 -0.239416
5.01577 6.66898 7.83504 -0.029883 0.014998 -0.076953
3.90950 6.02218 15.85334 -0.467791 0.110280 -0.574668
5.43813 3.35656 16.36830 -0.337899 -0.560141 -0.219185
5.29418 2.67348 13.73077 0.016852 0.094755 0.092478
8.09866 7.61289 16.38089 -0.088939 -0.061372 -0.078128
1.17867 3.55966 15.75175 0.021699 0.015410 -0.002628
1.56766 6.32399 14.60319 -0.225595 0.101974 -0.139095
7.13503 4.40492 17.86292 0.518013 -0.534042 0.376789
4.94115 5.67970 17.96068 0.175194 -0.282840 -0.582967
0.95210 1.12076 2.52247 -0.001276 -0.005952 0.006344
1.89314 2.93082 1.70904 0.006586 -0.012086 0.021230
0.88183 5.99330 2.57623 -0.001202 -0.009771 0.011801
1.99364 7.70856 1.66965 0.000864 -0.009388 0.036312
5.71907 0.84666 2.54068 0.000628 -0.015426 -0.011485
6.66177 2.60193 1.68657 0.001188 -0.006335 0.026174
5.72170 5.71592 2.54705 0.005102 -0.008299 0.009058
6.71525 7.45201 1.67072 0.007350 -0.012285 0.032625
5.98435 2.25045 13.16787 -0.089849 0.003808 0.127714
0.79244 0.16487 14.49271 -0.004962 -0.001927 -0.000140
7.49698 8.37302 16.28738 0.049224 -0.048058 0.027629
1.43130 2.61220 15.77598 -0.005716 0.018636 -0.006495
1.07601 6.00490 15.38049 -0.113974 0.011516 0.075388
7.88554 4.99044 17.98267 0.451754 0.360121 0.043393
5.20673 5.58856 18.88983 0.253471 -0.197339 -0.064206
3.59706 6.59299 16.59376 0.160566 -0.500406 -0.674721
-----------------------------------------------------------------------------------
total drift: 0.036209 0.002760 0.056047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3086692803 eV
energy without entropy= -846.4514275441 energy(sigma->0) = -846.35625537
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.981 0.498 2.109
4 0.627 0.982 0.504 2.113
5 0.622 0.993 0.527 2.143
6 0.619 0.975 0.509 2.103
7 0.605 0.920 0.465 1.989
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.984 0.499 2.113
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.472 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.922 0.447 1.985
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.889 0.430 1.917
29 0.623 0.952 0.469 2.044
30 0.620 0.955 0.476 2.051
31 0.614 0.938 0.468 2.020
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.969 0.006 4.212
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.999 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.235 2.972 0.005 4.212
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 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.996 0.006 4.242
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 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.945 0.006 4.193
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 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.237 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.242 2.940 0.007 4.189
77 1.231 3.006 0.005 4.241
78 1.242 2.970 0.007 4.219
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 2.961 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.969 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.239 2.959 0.009 4.207
95 1.227 3.003 0.004 4.234
96 1.245 2.976 0.010 4.232
97 1.244 2.949 0.011 4.204
98 1.246 2.956 0.011 4.213
99 1.243 2.972 0.011 4.225
100 1.244 2.970 0.011 4.225
101 1.247 2.934 0.011 4.192
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.156 0.006 0.000 0.163
116 0.155 0.006 0.000 0.161
117 0.146 0.005 0.000 0.152
--------------------------------------------------
tot 108.12 239.21 16.06 363.38
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1067.131
User time (sec): 854.792
System time (sec): 212.338
Elapsed time (sec): 1067.776
Maximum memory used (kb): 949764.
Average memory used (kb): N/A
Minor page faults: 351733
Major page faults: 0
Voluntary context switches: 25628