iterations/neb0_image08_iter43_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 10:00:27
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.351 0.538- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.597 0.615- 39 1.62 94 1.62 99 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 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 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.62 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 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 0.657 0.653- 92 1.63 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 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.608 0.495 0.721- 95 1.64 92 1.65 100 1.66 101 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.67
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.689 0.561- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.62
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.925 0.541 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 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 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 0.104 0.653- 17 1.65 30 1.69
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.825 0.718 0.587- 28 1.66 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 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.581 0.665- 24 1.63 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.673- 117 0.98 10 1.62
95 0.552 0.346 0.698- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.99 30 1.66
97 0.832 0.783 0.700- 112 0.97 24 1.65
98 0.120 0.366 0.672- 113 0.98 29 1.62
99 0.159 0.649 0.623- 114 0.98 10 1.63
100 0.736 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.580 0.765- 116 0.98 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.613 0.230 0.562- 96 0.99
111 0.082 0.017 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.269 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.518 0.768- 100 0.97
116 0.536 0.573 0.804- 101 0.98
117 0.370 0.669 0.706- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303701080 0.089675890 0.609397640
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341621940 0.350959800 0.537502650
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316766070 0.597177060 0.614567920
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340276190 0.841732250 0.538802690
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811715820 0.123128030 0.617183910
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832598710 0.353818030 0.536142490
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.811939740 0.657251980 0.653388980
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835217170 0.856278880 0.545255110
0.963808670 0.388015960 0.650686200
0.541312420 0.222866850 0.652862140
0.608133240 0.495391620 0.720589420
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305131680 0.190009730 0.553197610
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354638330 0.442241730 0.595487400
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192726630 0.406532300 0.514392610
0.261885800 0.073200270 0.356510000
0.150934440 0.073995330 0.637057590
0.008559350 0.147641230 0.336342060
0.895971590 0.231894190 0.658166150
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374755340 0.689319500 0.561137150
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373080700 0.944652290 0.591547160
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181651290 0.866498670 0.519899780
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925347360 0.540915210 0.678340130
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781471390 0.200732990 0.556129170
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916558690 0.429909600 0.586111590
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700668560 0.437194380 0.514716430
0.753356380 0.100451130 0.360046030
0.666876130 0.103826050 0.652739250
0.502812360 0.188906410 0.338139770
0.393697060 0.148786010 0.663360110
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824628630 0.718251820 0.586849480
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.883027460 0.978700190 0.594171630
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687945380 0.908055880 0.519516430
0.770772090 0.624976230 0.359995680
0.665530720 0.580544520 0.664537250
0.514737690 0.684396840 0.334435130
0.401960980 0.615379540 0.673442270
0.552468360 0.345748210 0.698387190
0.542321060 0.276525150 0.585704380
0.832449620 0.782740790 0.699772570
0.120475800 0.366251250 0.672339030
0.158992390 0.649111290 0.623365840
0.735679630 0.451638670 0.764154130
0.504203190 0.580142830 0.764600380
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
0.613183750 0.230363100 0.562499280
0.081534870 0.016859210 0.618650040
0.769502570 0.859765540 0.695521570
0.146780740 0.269234470 0.673427080
0.109121650 0.617189400 0.656931970
0.809632700 0.518180390 0.767556730
0.536256030 0.572779990 0.804138820
0.369723790 0.668590270 0.706179260
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
0.30370108 0.08967589 0.60939764
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34162194 0.35095980 0.53750265
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31676607 0.59717706 0.61456792
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34027619 0.84173225 0.53880269
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81171582 0.12312803 0.61718391
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83259871 0.35381803 0.53614249
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81193974 0.65725198 0.65338898
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83521717 0.85627888 0.54525511
0.96380867 0.38801596 0.65068620
0.54131242 0.22286685 0.65286214
0.60813324 0.49539162 0.72058942
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30513168 0.19000973 0.55319761
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35463833 0.44224173 0.59548740
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19272663 0.40653230 0.51439261
0.26188580 0.07320027 0.35651000
0.15093444 0.07399533 0.63705759
0.00855935 0.14764123 0.33634206
0.89597159 0.23189419 0.65816615
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37475534 0.68931950 0.56113715
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37308070 0.94465229 0.59154716
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18165129 0.86649867 0.51989978
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92534736 0.54091521 0.67834013
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78147139 0.20073299 0.55612917
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91655869 0.42990960 0.58611159
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70066856 0.43719438 0.51471643
0.75335638 0.10045113 0.36004603
0.66687613 0.10382605 0.65273925
0.50281236 0.18890641 0.33813977
0.39369706 0.14878601 0.66336011
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82462863 0.71825182 0.58684948
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88302746 0.97870019 0.59417163
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68794538 0.90805588 0.51951643
0.77077209 0.62497623 0.35999568
0.66553072 0.58054452 0.66453725
0.51473769 0.68439684 0.33443513
0.40196098 0.61537954 0.67344227
0.55246836 0.34574821 0.69838719
0.54232106 0.27652515 0.58570438
0.83244962 0.78274079 0.69977257
0.12047580 0.36625125 0.67233903
0.15899239 0.64911129 0.62336584
0.73567963 0.45163867 0.76415413
0.50420319 0.58014283 0.76460038
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
0.61318375 0.23036310 0.56249928
0.08153487 0.01685921 0.61865004
0.76950257 0.85976554 0.69552157
0.14678074 0.26923447 0.67342708
0.10912165 0.61718940 0.65693197
0.80963270 0.51818039 0.76755673
0.53625603 0.57277999 0.80413882
0.36972379 0.66859027 0.70617926
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95936051 0.87383057 14.27677290
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32887350 3.41986460 12.59244008
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08666995 5.81908437 14.39790057
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31576008 8.20210840 12.62289700
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90961870 1.19979893 14.45918714
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11310826 3.44771611 12.56057469
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91180065 6.40447361 15.30738794
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13862337 8.34385542 12.77406224
9.39166010 3.78095168 15.24406807
5.27472144 2.17168590 15.29504530
5.92584489 4.82725447 16.88173834
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97330073 1.85151561 12.96013658
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45570937 4.30934493 13.95088825
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87798996 3.96138082 12.05102546
2.55189904 0.71328685 8.35220220
1.47075348 0.72103417 14.92478136
0.08340505 1.43866339 7.87971415
8.73063388 2.25965119 15.41930595
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65173595 6.71694979 13.14614159
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63541773 9.20499420 13.85857757
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77006830 8.44344032 12.18004568
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01688079 5.27085090 15.89193550
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61490730 1.95600649 13.02881623
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93124117 4.18917671 13.73123477
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82753866 4.26016194 12.05861181
7.34094564 0.97882796 8.43504318
6.49825441 1.01171426 15.29216627
4.89956454 1.84076451 7.92183033
3.83631014 1.44981849 15.54098838
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.03544525 6.99887557 13.74852183
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.60450214 9.53676784 13.92006281
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70355993 8.84838707 12.17106468
7.51064989 6.08996838 8.43386359
6.48514431 5.65701158 15.56856604
5.01576877 6.66898182 7.83503921
3.91683642 5.99645516 15.77719000
5.38342849 3.36908120 16.36159160
5.28454995 2.69454955 13.72169479
8.11165548 7.62727673 16.39404784
1.17395475 3.56886938 15.75134365
1.54927273 6.32514813 14.60401542
7.16869773 4.40091172 17.90235843
4.91311723 5.65309738 17.91281303
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
5.97505868 2.24473176 13.17805313
0.79450186 0.16428154 14.49353517
7.49827928 8.37783055 16.29445678
1.43027850 2.62350683 15.77683413
1.06331628 6.01409101 15.39039197
7.88932011 5.04931554 17.98207345
5.22545036 5.58135151 18.83910695
3.60270692 6.51495754 16.54414173
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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) : 0.4236657E+04 (-0.2386255E+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 = 46088.55208677
-Hartree energ DENC = -76195.43739200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94777735
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00404143
eigenvalues EBANDS = -1929.46118137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.65716572 eV
energy without entropy = 4236.66120715 energy(sigma->0) = 4236.65851286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4664668E+04 (-0.4565732E+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 = 46088.55208677
-Hartree energ DENC = -76195.43739200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94777735
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00983247
eigenvalues EBANDS = -6594.14285410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.01063311 eV
energy without entropy = -428.02046558 energy(sigma->0) = -428.01391060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5148045E+03 (-0.5125969E+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 = 46088.55208677
-Hartree energ DENC = -76195.43739200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94777735
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15275401
eigenvalues EBANDS = -7109.09023138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.81508884 eV
energy without entropy = -942.96784286 energy(sigma->0) = -942.86600685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1228403E+02 (-0.1223777E+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 = 46088.55208677
-Hartree energ DENC = -76195.43739200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94777735
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15955851
eigenvalues EBANDS = -7121.38106819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.09912115 eV
energy without entropy = -955.25867967 energy(sigma->0) = -955.15230732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4048958E+00 (-0.4043664E+00)
number of electron 560.0000517 magnetization
augmentation part 51.8823202 magnetization
Broyden mixing:
rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01
rms(prec ) = 0.84372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -76195.43739200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94777735
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15854176
eigenvalues EBANDS = -7121.78494721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.50401693 eV
energy without entropy = -955.66255869 energy(sigma->0) = -955.55686418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079575E+03 (-0.4711072E+02)
number of electron 560.0000432 magnetization
augmentation part 42.2439013 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -77522.61632103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77698866
PAW double counting = 45893.64309368 -45497.00902274
entropy T*S EENTRO = 0.07879673
eigenvalues EBANDS = -5746.68933243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.54653937 eV
energy without entropy = -847.62533610 energy(sigma->0) = -847.57280495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.6288082E+00 (-0.1473729E+01)
number of electron 560.0000429 magnetization
augmentation part 41.5605590 magnetization
Broyden mixing:
rms(total) = 0.14813E+01 rms(broyden)= 0.14810E+01
rms(prec ) = 0.15106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2622 1.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -77740.96361374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.91238582
PAW double counting = 65482.49003482 -65085.53364717
entropy T*S EENTRO = 0.11624090
eigenvalues EBANDS = -5539.20838959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91773120 eV
energy without entropy = -847.03397211 energy(sigma->0) = -846.95647817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.2796799E+00 (-0.2136632E+00)
number of electron 560.0000434 magnetization
augmentation part 41.7770074 magnetization
Broyden mixing:
rms(total) = 0.59777E+00 rms(broyden)= 0.59770E+00
rms(prec ) = 0.61673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
1.0806 1.0806 2.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -77849.48369620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01130341
PAW double counting = 75949.48662203 -75552.54955330
entropy T*S EENTRO = 0.01339824
eigenvalues EBANDS = -5434.38538321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63805126 eV
energy without entropy = -846.65144950 energy(sigma->0) = -846.64251734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.1314347E+00 (-0.6218377E-01)
number of electron 560.0000433 magnetization
augmentation part 41.6990263 magnetization
Broyden mixing:
rms(total) = 0.13192E+00 rms(broyden)= 0.13167E+00
rms(prec ) = 0.14921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
2.4908 1.1882 1.1001 0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -77966.96628726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14621143
PAW double counting = 82688.82389069 -82292.43149057
entropy T*S EENTRO = 0.09113890
eigenvalues EBANDS = -5321.43933753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50661658 eV
energy without entropy = -846.59775548 energy(sigma->0) = -846.53699621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.2333026E-01 (-0.2401219E-01)
number of electron 560.0000433 magnetization
augmentation part 41.6714017 magnetization
Broyden mixing:
rms(total) = 0.13551E+00 rms(broyden)= 0.13500E+00
rms(prec ) = 0.15312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
2.5228 1.2169 1.0935 0.7056 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -77999.18845329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18020851
PAW double counting = 83132.32324926 -82735.94705536
entropy T*S EENTRO = 0.12774073
eigenvalues EBANDS = -5290.24823393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48328632 eV
energy without entropy = -846.61102705 energy(sigma->0) = -846.52586656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.6550478E-02 (-0.1222437E-01)
number of electron 560.0000433 magnetization
augmentation part 41.6695389 magnetization
Broyden mixing:
rms(total) = 0.83165E-01 rms(broyden)= 0.82429E-01
rms(prec ) = 0.10450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
2.5380 1.4443 1.0360 0.8874 0.8874 0.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78008.87576899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30710187
PAW double counting = 83108.99702690 -82712.59940633
entropy T*S EENTRO = 0.12593657
eigenvalues EBANDS = -5280.70088362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47673584 eV
energy without entropy = -846.60267241 energy(sigma->0) = -846.51871470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1289636E-01 (-0.8644969E-02)
number of electron 560.0000431 magnetization
augmentation part 41.6696963 magnetization
Broyden mixing:
rms(total) = 0.78369E-01 rms(broyden)= 0.77986E-01
rms(prec ) = 0.90389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.5625 1.4067 1.0663 0.9819 0.9819 0.4193 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78021.35064586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43614257
PAW double counting = 82878.84789199 -82482.39810143
entropy T*S EENTRO = 0.13565927
eigenvalues EBANDS = -5268.40404379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46383948 eV
energy without entropy = -846.59949876 energy(sigma->0) = -846.50905924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.5663004E-02 (-0.6422298E-02)
number of electron 560.0000433 magnetization
augmentation part 41.6670632 magnetization
Broyden mixing:
rms(total) = 0.57102E-01 rms(broyden)= 0.56718E-01
rms(prec ) = 0.73148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
2.5559 1.9802 0.9551 0.9551 0.8637 0.8637 0.4687 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78029.04530457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51789489
PAW double counting = 82808.14178473 -82411.66682979
entropy T*S EENTRO = 0.13701734
eigenvalues EBANDS = -5260.81199683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45817648 eV
energy without entropy = -846.59519382 energy(sigma->0) = -846.50384893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.4253461E-02 (-0.4498462E-02)
number of electron 560.0000431 magnetization
augmentation part 41.6677717 magnetization
Broyden mixing:
rms(total) = 0.48220E-01 rms(broyden)= 0.47759E-01
rms(prec ) = 0.57482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
2.5530 2.3087 1.0307 1.0307 0.8339 0.8339 0.4727 0.4727 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78044.83946480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61449329
PAW double counting = 82568.22140446 -82171.69018687
entropy T*S EENTRO = 0.14482312
eigenvalues EBANDS = -5245.17424997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45392302 eV
energy without entropy = -846.59874614 energy(sigma->0) = -846.50219739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2366656E-02 (-0.8968351E-03)
number of electron 560.0000432 magnetization
augmentation part 41.6672870 magnetization
Broyden mixing:
rms(total) = 0.45172E-01 rms(broyden)= 0.45062E-01
rms(prec ) = 0.57780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
2.5360 2.3277 1.0482 1.0482 1.0296 1.0296 0.5096 0.5096 0.3667 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78053.81215206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67246694
PAW double counting = 82452.89067997 -82056.32755626
entropy T*S EENTRO = 0.14587936
eigenvalues EBANDS = -5236.29013207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45155636 eV
energy without entropy = -846.59743572 energy(sigma->0) = -846.50018282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1937325E-02 (-0.6372645E-03)
number of electron 560.0000432 magnetization
augmentation part 41.6674699 magnetization
Broyden mixing:
rms(total) = 0.26710E-01 rms(broyden)= 0.26555E-01
rms(prec ) = 0.33720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
2.7043 2.4761 1.1540 1.1540 1.0774 1.0774 0.6817 0.5759 0.5759 0.3089
0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78060.54491644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69374511
PAW double counting = 82441.56419778 -82044.98924685
entropy T*S EENTRO = 0.14620408
eigenvalues EBANDS = -5229.58886048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44961904 eV
energy without entropy = -846.59582312 energy(sigma->0) = -846.49835373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5710417E-03 (-0.4380419E-03)
number of electron 560.0000432 magnetization
augmentation part 41.6678187 magnetization
Broyden mixing:
rms(total) = 0.11287E-01 rms(broyden)= 0.11167E-01
rms(prec ) = 0.17467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1138
2.8476 2.5552 1.2607 1.2607 1.1144 1.1144 0.7837 0.7837 0.5444 0.5444
0.2549 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78070.96359329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74371959
PAW double counting = 82409.33380064 -82012.73840364
entropy T*S EENTRO = 0.14653982
eigenvalues EBANDS = -5219.24151095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45019008 eV
energy without entropy = -846.59672990 energy(sigma->0) = -846.49903669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2331564E-02 (-0.1696789E-03)
number of electron 560.0000432 magnetization
augmentation part 41.6677676 magnetization
Broyden mixing:
rms(total) = 0.82799E-02 rms(broyden)= 0.82541E-02
rms(prec ) = 0.12429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
3.1799 2.6234 1.4989 1.4989 1.1476 1.1476 0.8677 0.8677 0.7007 0.5442
0.5442 0.2545 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78079.32245310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77559568
PAW double counting = 82408.49421066 -82011.89291478
entropy T*S EENTRO = 0.14806520
eigenvalues EBANDS = -5210.92428306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45252164 eV
energy without entropy = -846.60058684 energy(sigma->0) = -846.50187671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3792970E-02 (-0.1071139E-03)
number of electron 560.0000432 magnetization
augmentation part 41.6667392 magnetization
Broyden mixing:
rms(total) = 0.64004E-02 rms(broyden)= 0.63854E-02
rms(prec ) = 0.88170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
3.7963 2.6239 2.1849 1.1549 1.1549 1.0640 0.9077 0.9077 0.9039 0.5476
0.5476 0.5919 0.2546 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78087.94307165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80374152
PAW double counting = 82422.70329040 -82026.10111834
entropy T*S EENTRO = 0.14898848
eigenvalues EBANDS = -5202.33740278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45631461 eV
energy without entropy = -846.60530310 energy(sigma->0) = -846.50597744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2730890E-02 (-0.7564359E-04)
number of electron 560.0000432 magnetization
augmentation part 41.6666147 magnetization
Broyden mixing:
rms(total) = 0.67946E-02 rms(broyden)= 0.67523E-02
rms(prec ) = 0.84562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
4.2085 2.6391 2.2898 1.2532 1.2532 0.8508 0.8508 1.0046 1.0046 0.9337
0.5442 0.5442 0.2546 0.3023 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78092.85691030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81671028
PAW double counting = 82453.53004275 -82056.93090530
entropy T*S EENTRO = 0.14885959
eigenvalues EBANDS = -5197.43610027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45904550 eV
energy without entropy = -846.60790509 energy(sigma->0) = -846.50866537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1386928E-02 (-0.2806965E-04)
number of electron 560.0000432 magnetization
augmentation part 41.6665244 magnetization
Broyden mixing:
rms(total) = 0.42487E-02 rms(broyden)= 0.42425E-02
rms(prec ) = 0.52802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
4.8364 2.6179 2.2796 1.4081 1.4081 1.0449 1.0449 0.9525 0.9525 0.7110
0.7110 0.5471 0.5471 0.5565 0.2546 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78095.38486734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82092018
PAW double counting = 82459.35015595 -82062.75233072
entropy T*S EENTRO = 0.14934438
eigenvalues EBANDS = -5194.91291264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46043243 eV
energy without entropy = -846.60977681 energy(sigma->0) = -846.51021389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1178228E-02 (-0.8428945E-05)
number of electron 560.0000432 magnetization
augmentation part 41.6664520 magnetization
Broyden mixing:
rms(total) = 0.27580E-02 rms(broyden)= 0.27548E-02
rms(prec ) = 0.33841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
5.8073 2.6655 2.6074 1.4779 1.2074 1.2074 1.1702 1.0220 1.0220 0.8463
0.7885 0.7885 0.5450 0.5450 0.5150 0.2546 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78097.09669550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82278780
PAW double counting = 82460.54993996 -82063.95355294
entropy T*S EENTRO = 0.14936038
eigenvalues EBANDS = -5193.20270811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46161066 eV
energy without entropy = -846.61097104 energy(sigma->0) = -846.51139745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.8564344E-03 (-0.6532917E-05)
number of electron 560.0000432 magnetization
augmentation part 41.6663632 magnetization
Broyden mixing:
rms(total) = 0.11988E-02 rms(broyden)= 0.11873E-02
rms(prec ) = 0.14907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
6.7678 2.8839 2.5882 1.5747 1.5747 1.2727 1.0134 1.0134 1.0967 0.8796
0.8796 0.7689 0.7689 0.5447 0.5447 0.5225 0.2546 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78098.24829189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82251757
PAW double counting = 82467.24520809 -82070.65085151
entropy T*S EENTRO = 0.14926939
eigenvalues EBANDS = -5192.04957650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46246709 eV
energy without entropy = -846.61173648 energy(sigma->0) = -846.51222356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.3095926E-03 (-0.2273922E-05)
number of electron 560.0000432 magnetization
augmentation part 41.6664353 magnetization
Broyden mixing:
rms(total) = 0.87345E-03 rms(broyden)= 0.87110E-03
rms(prec ) = 0.10695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
6.8667 3.1260 2.5486 1.7706 1.7706 1.1116 1.1116 1.1622 1.1622 0.9422
0.8213 0.8213 0.7535 0.7535 0.5450 0.5450 0.2546 0.3023 0.5228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78098.60865892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82151325
PAW double counting = 82466.67696439 -82070.08260957
entropy T*S EENTRO = 0.14925211
eigenvalues EBANDS = -5191.68849570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46277669 eV
energy without entropy = -846.61202879 energy(sigma->0) = -846.51252739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1566094E-03 (-0.9357646E-06)
number of electron 560.0000432 magnetization
augmentation part 41.6664026 magnetization
Broyden mixing:
rms(total) = 0.62307E-03 rms(broyden)= 0.62107E-03
rms(prec ) = 0.75811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
7.4371 3.2267 2.5840 2.0569 2.0569 1.1405 1.1405 0.9546 0.9546 1.1123
1.1123 0.8267 0.8267 0.8339 0.8339 0.5448 0.5448 0.2546 0.3023 0.5236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78098.67522874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82130537
PAW double counting = 82465.54090902 -82068.94665880
entropy T*S EENTRO = 0.14924836
eigenvalues EBANDS = -5191.62176627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46293330 eV
energy without entropy = -846.61218166 energy(sigma->0) = -846.51268275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8764547E-04 (-0.5283514E-06)
number of electron 560.0000432 magnetization
augmentation part 41.6664071 magnetization
Broyden mixing:
rms(total) = 0.33559E-03 rms(broyden)= 0.33379E-03
rms(prec ) = 0.40742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
7.5837 3.5986 2.5706 2.5706 1.5331 1.5331 1.1186 1.1186 1.1149 1.1149
0.8540 0.8540 0.9329 0.9329 0.7827 0.7827 0.5448 0.5448 0.2546 0.3023
0.5233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78098.74427329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82157616
PAW double counting = 82464.50579491 -82067.91123639
entropy T*S EENTRO = 0.14918963
eigenvalues EBANDS = -5191.55332972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46302094 eV
energy without entropy = -846.61221057 energy(sigma->0) = -846.51275082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3634204E-04 (-0.3967939E-06)
number of electron 560.0000432 magnetization
augmentation part 41.6664152 magnetization
Broyden mixing:
rms(total) = 0.24244E-03 rms(broyden)= 0.24156E-03
rms(prec ) = 0.28963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
7.7434 4.0115 2.5101 2.5101 1.8480 1.3885 1.1537 1.1537 1.1951 1.1951
1.1003 0.9194 0.9194 0.7916 0.7916 0.7132 0.7132 0.5449 0.5449 0.2546
0.3023 0.5233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78098.75344234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82151963
PAW double counting = 82463.29529826 -82066.70049850
entropy T*S EENTRO = 0.14914858
eigenvalues EBANDS = -5191.54434068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46305728 eV
energy without entropy = -846.61220587 energy(sigma->0) = -846.51277348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1309349E-04 (-0.2367503E-06)
number of electron 560.0000432 magnetization
augmentation part 41.6664240 magnetization
Broyden mixing:
rms(total) = 0.27162E-03 rms(broyden)= 0.27069E-03
rms(prec ) = 0.30376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
7.7391 4.1487 2.6346 2.6346 1.9904 1.5434 1.0470 1.0470 1.1888 1.1888
1.0837 1.0837 0.9996 0.8227 0.8227 0.7437 0.7437 0.2546 0.3023 0.5448
0.5448 0.6931 0.5233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78098.74856809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82149356
PAW double counting = 82463.62053064 -82067.02575555
entropy T*S EENTRO = 0.14909115
eigenvalues EBANDS = -5191.54911985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46307038 eV
energy without entropy = -846.61216153 energy(sigma->0) = -846.51276743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3750647E-05 (-0.9478900E-07)
number of electron 560.0000432 magnetization
augmentation part 41.6664240 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.55208677
-Hartree energ DENC = -78098.74774695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82165142
PAW double counting = 82463.41797957 -82066.82314754
entropy T*S EENTRO = 0.14908335
eigenvalues EBANDS = -5191.55015173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46307413 eV
energy without entropy = -846.61215747 energy(sigma->0) = -846.51276858
--------------------------------------------------------------------------------------------------------
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 -90.1037 2 -90.1127 3 -90.1403 4 -89.9182 5 -89.9676
6 -90.1049 7 -90.2533 8 -90.0445 9 -90.0635 10 -89.6213
11 -89.9179 12 -90.2502 13 -90.1025 14 -90.0060 15 -90.2225
16 -90.0741 17 -90.9733 18 -89.9217 19 -90.1739 20 -90.0737
21 -90.2490 22 -90.0113 23 -89.9971 24 -90.5390 25 -89.9228
26 -90.3447 27 -90.0846 28 -91.0878 29 -90.5942 30 -90.4492
31 -90.2210 32 -75.4724 33 -76.1142 34 -75.9866 35 -76.0414
36 -76.4656 37 -75.9458 38 -75.9791 39 -75.6506 40 -75.9856
41 -76.0790 42 -76.0066 43 -75.7271 44 -75.9760 45 -76.2630
46 -75.9516 47 -76.5237 48 -75.4542 49 -75.9344 50 -75.9394
51 -75.8176 52 -76.4527 53 -76.0608 54 -75.9980 55 -76.1273
56 -75.9927 57 -76.0903 58 -76.0026 59 -76.1690 60 -75.9367
61 -75.9094 62 -76.3218 63 -75.4609 64 -76.2696 65 -75.9489
66 -76.7184 67 -76.4976 68 -76.2004 69 -75.9476 70 -76.3619
71 -76.0056 72 -76.1927 73 -75.9988 74 -76.3337 75 -76.0176
76 -76.4712 77 -76.0651 78 -76.1596 79 -75.4583 80 -75.8710
81 -75.9283 82 -76.3527 83 -76.5030 84 -75.9937 85 -75.9780
86 -76.7474 87 -76.0151 88 -76.3540 89 -76.0110 90 -76.2533
91 -75.9479 92 -76.0080 93 -75.9598 94 -75.8363 95 -76.2792
96 -76.2305 97 -76.1140 98 -76.1637 99 -75.7165 100 -75.7566
101 -76.0178 102 -38.9516 103 -40.6959 104 -38.9647 105 -40.6756
106 -38.9335 107 -40.7215 108 -38.9515 109 -40.7288 110 -40.1691
111 -40.2605 112 -40.3665 113 -40.0412 114 -39.8576 115 -40.0580
116 -40.1618 117 -39.9413
E-fermi : -2.3031 XC(G=0): -6.1307 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1957 2.00000
2 -21.6842 2.00000
3 -21.6173 2.00000
4 -21.5161 2.00000
5 -21.4870 2.00000
6 -21.3835 2.00000
7 -21.3739 2.00000
8 -21.3438 2.00000
9 -21.3116 2.00000
10 -21.2762 2.00000
11 -21.2685 2.00000
12 -21.2509 2.00000
13 -21.1913 2.00000
14 -21.1054 2.00000
15 -21.0193 2.00000
16 -20.9626 2.00000
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18 -20.9055 2.00000
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20 -20.8141 2.00000
21 -20.7705 2.00000
22 -20.7635 2.00000
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24 -20.6897 2.00000
25 -20.5842 2.00000
26 -20.5049 2.00000
27 -20.4481 2.00000
28 -20.4077 2.00000
29 -20.3464 2.00000
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31 -20.3062 2.00000
32 -20.2757 2.00000
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34 -20.1823 2.00000
35 -20.1717 2.00000
36 -20.1142 2.00000
37 -20.0907 2.00000
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39 -20.0516 2.00000
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52 -19.7290 2.00000
53 -19.7048 2.00000
54 -19.6850 2.00000
55 -19.6805 2.00000
56 -19.6665 2.00000
57 -19.6627 2.00000
58 -19.6514 2.00000
59 -19.6357 2.00000
60 -19.6343 2.00000
61 -19.6291 2.00000
62 -19.6174 2.00000
63 -19.6141 2.00000
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65 -19.5814 2.00000
66 -19.5652 2.00000
67 -19.5518 2.00000
68 -19.5446 2.00000
69 -19.5422 2.00000
70 -19.4104 2.00000
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75 -10.7579 2.00000
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78 -10.6641 2.00000
79 -10.6223 2.00000
80 -10.5094 2.00000
81 -10.3255 2.00000
82 -9.9638 2.00000
83 -9.9483 2.00000
84 -9.8859 2.00000
85 -9.7749 2.00000
86 -9.7649 2.00000
87 -9.7444 2.00000
88 -9.6940 2.00000
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90 -9.5801 2.00000
91 -9.5566 2.00000
92 -9.2500 2.00000
93 -9.0027 2.00000
94 -8.8973 2.00000
95 -8.8678 2.00000
96 -8.7933 2.00000
97 -8.7397 2.00000
98 -8.7196 2.00000
99 -8.6242 2.00000
100 -8.6015 2.00000
101 -8.5602 2.00000
102 -8.5074 2.00000
103 -8.4270 2.00000
104 -8.3123 2.00000
105 -8.2777 2.00000
106 -8.2405 2.00000
107 -8.1655 2.00000
108 -8.1234 2.00000
109 -8.0206 2.00000
110 -8.0128 2.00000
111 -8.0014 2.00000
112 -7.9841 2.00000
113 -7.9034 2.00000
114 -7.8799 2.00000
115 -7.8742 2.00000
116 -7.8307 2.00000
117 -7.8152 2.00000
118 -7.7991 2.00000
119 -7.7538 2.00000
120 -7.7166 2.00000
121 -7.6931 2.00000
122 -7.6520 2.00000
123 -7.6371 2.00000
124 -7.6042 2.00000
125 -7.5636 2.00000
126 -7.5324 2.00000
127 -7.5131 2.00000
128 -7.4777 2.00000
129 -7.4727 2.00000
130 -7.4364 2.00000
131 -7.3965 2.00000
132 -7.3882 2.00000
133 -7.3423 2.00000
134 -7.3328 2.00000
135 -7.3257 2.00000
136 -7.2306 2.00000
137 -7.1891 2.00000
138 -7.1733 2.00000
139 -6.9564 2.00000
140 -6.8844 2.00000
141 -6.7325 2.00000
142 -6.3499 2.00000
143 -6.0495 2.00000
144 -5.8226 2.00000
145 -5.7355 2.00000
146 -5.6793 2.00000
147 -5.6577 2.00000
148 -5.5818 2.00000
149 -5.5048 2.00000
150 -5.4702 2.00000
151 -5.4304 2.00000
152 -5.4077 2.00000
153 -5.3788 2.00000
154 -5.3444 2.00000
155 -5.3279 2.00000
156 -5.2870 2.00000
157 -5.2697 2.00000
158 -5.2663 2.00000
159 -5.2411 2.00000
160 -5.2146 2.00000
161 -5.1937 2.00000
162 -5.1528 2.00000
163 -5.1359 2.00000
164 -5.1222 2.00000
165 -5.1034 2.00000
166 -5.0937 2.00000
167 -5.0464 2.00000
168 -4.9882 2.00000
169 -4.9535 2.00000
170 -4.9354 2.00000
171 -4.9159 2.00000
172 -4.9025 2.00000
173 -4.8804 2.00000
174 -4.8347 2.00000
175 -4.8223 2.00000
176 -4.8127 2.00000
177 -4.7881 2.00000
178 -4.7548 2.00000
179 -4.7091 2.00000
180 -4.6876 2.00000
181 -4.6690 2.00000
182 -4.6451 2.00000
183 -4.6357 2.00000
184 -4.6212 2.00000
185 -4.5820 2.00000
186 -4.5567 2.00000
187 -4.5534 2.00000
188 -4.5379 2.00000
189 -4.5283 2.00000
190 -4.5134 2.00000
191 -4.5012 2.00000
192 -4.4399 2.00000
193 -4.4292 2.00000
194 -4.4081 2.00000
195 -4.3935 2.00000
196 -4.3911 2.00000
197 -4.3466 2.00000
198 -4.3412 2.00000
199 -4.3240 2.00000
200 -4.2790 2.00000
201 -4.2462 2.00000
202 -4.2066 2.00000
203 -4.1844 2.00000
204 -4.1607 2.00000
205 -4.1398 2.00000
206 -4.1207 2.00000
207 -4.1078 2.00000
208 -4.0750 2.00000
209 -4.0704 2.00000
210 -4.0513 2.00000
211 -4.0338 2.00000
212 -4.0094 2.00000
213 -3.9727 2.00000
214 -3.9086 2.00000
215 -3.8837 2.00000
216 -3.8675 2.00000
217 -3.8509 2.00000
218 -3.8049 2.00000
219 -3.7901 2.00000
220 -3.7695 2.00000
221 -3.7572 2.00000
222 -3.7402 2.00000
223 -3.7265 2.00000
224 -3.6818 2.00000
225 -3.6568 2.00000
226 -3.6291 2.00000
227 -3.6127 2.00000
228 -3.6010 2.00000
229 -3.5806 2.00000
230 -3.5713 2.00000
231 -3.5584 2.00000
232 -3.5544 2.00000
233 -3.5399 2.00000
234 -3.4922 2.00000
235 -3.4766 2.00000
236 -3.4259 2.00000
237 -3.4119 2.00000
238 -3.4021 2.00000
239 -3.3835 2.00000
240 -3.3658 2.00000
241 -3.3598 2.00000
242 -3.3149 2.00000
243 -3.2938 2.00000
244 -3.2778 2.00000
245 -3.2398 2.00000
246 -3.1977 2.00000
247 -3.1757 2.00000
248 -3.1638 2.00000
249 -3.1538 2.00000
250 -3.1470 2.00000
251 -3.1200 2.00000
252 -3.1144 2.00000
253 -3.0789 2.00000
254 -3.0540 2.00000
255 -3.0302 2.00000
256 -2.9999 2.00001
257 -2.9926 2.00001
258 -2.9597 2.00004
259 -2.9563 2.00004
260 -2.9383 2.00007
261 -2.9353 2.00007
262 -2.8915 2.00026
263 -2.8802 2.00035
264 -2.8496 2.00077
265 -2.8485 2.00079
266 -2.7932 2.00288
267 -2.7511 2.00683
268 -2.7294 2.01021
269 -2.6918 2.01909
270 -2.6595 2.03026
271 -2.6581 2.03079
272 -2.5960 2.05837
273 -2.5473 2.07091
274 -2.5372 2.06994
275 -2.4984 2.04507
276 -2.4782 2.01393
277 -2.4556 1.95966
278 -2.4428 1.91897
279 -2.4041 1.74579
280 -2.3931 1.68304
281 2.6860 -0.00000
282 3.1150 0.00000
283 3.6550 0.00000
284 4.0487 0.00000
285 4.3719 0.00000
286 4.3932 0.00000
287 4.5160 0.00000
288 4.5849 0.00000
289 4.6719 0.00000
290 4.8298 0.00000
291 4.9616 0.00000
292 5.0556 0.00000
293 5.1056 0.00000
294 5.2852 0.00000
295 5.2988 0.00000
296 5.3722 0.00000
297 5.3926 0.00000
298 5.4399 0.00000
299 5.5350 0.00000
300 5.5576 0.00000
301 5.5769 0.00000
302 5.6968 0.00000
303 5.7803 0.00000
304 5.8277 0.00000
305 5.8682 0.00000
306 5.9503 0.00000
307 6.0154 0.00000
308 6.1119 0.00000
309 6.1592 0.00000
310 6.2240 0.00000
311 6.2435 0.00000
312 6.2806 0.00000
313 6.3316 0.00000
314 6.3827 0.00000
315 6.4197 0.00000
316 6.4443 0.00000
317 6.4764 0.00000
318 6.4996 0.00000
319 6.5558 0.00000
320 6.5586 0.00000
321 6.6070 0.00000
322 6.6224 0.00000
323 6.6439 0.00000
324 6.7020 0.00000
325 6.7110 0.00000
326 6.7569 0.00000
327 6.7939 0.00000
328 6.8084 0.00000
329 6.8641 0.00000
330 6.8849 0.00000
331 6.9197 0.00000
332 6.9344 0.00000
333 6.9519 0.00000
334 7.0033 0.00000
335 7.0264 0.00000
336 7.0598 0.00000
337 7.1002 0.00000
338 7.1092 0.00000
339 7.1493 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1765 2.00000
2 -21.7174 2.00000
3 -21.5844 2.00000
4 -21.5271 2.00000
5 -21.4532 2.00000
6 -21.4360 2.00000
7 -21.4072 2.00000
8 -21.3422 2.00000
9 -21.2755 2.00000
10 -21.2544 2.00000
11 -21.2296 2.00000
12 -21.1892 2.00000
13 -21.1535 2.00000
14 -21.1347 2.00000
15 -21.1234 2.00000
16 -21.1112 2.00000
17 -21.0289 2.00000
18 -20.9895 2.00000
19 -20.7885 2.00000
20 -20.7688 2.00000
21 -20.7358 2.00000
22 -20.7239 2.00000
23 -20.6651 2.00000
24 -20.6179 2.00000
25 -20.5026 2.00000
26 -20.4809 2.00000
27 -20.4486 2.00000
28 -20.4294 2.00000
29 -20.4222 2.00000
30 -20.3703 2.00000
31 -20.2585 2.00000
32 -20.2355 2.00000
33 -20.1941 2.00000
34 -20.1727 2.00000
35 -20.1531 2.00000
36 -20.1494 2.00000
37 -20.1057 2.00000
38 -20.0508 2.00000
39 -20.0291 2.00000
40 -20.0172 2.00000
41 -19.9672 2.00000
42 -19.9352 2.00000
43 -19.9039 2.00000
44 -19.8822 2.00000
45 -19.8729 2.00000
46 -19.8475 2.00000
47 -19.8323 2.00000
48 -19.7917 2.00000
49 -19.7792 2.00000
50 -19.7624 2.00000
51 -19.7507 2.00000
52 -19.7250 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57516.26850 57549.49780-68977.40283 7.23465 295.90340 -171.74519
Hartree 67633.36412 67304.17666-56838.70704 27.98863 289.37679 -60.59854
E(xc) -2611.14418 -2609.24752 -2610.81398 0.82361 -0.14124 -0.41130
Local ************************117925.67509 -10.91256 -588.49743 190.53981
n-local -802.64514 -794.48354 -778.36654 -9.08321 -0.70363 -3.36023
augment 337.12921 330.97123 328.68890 -0.38463 0.36386 2.95214
Kinetic 10561.82492 10463.21162 10425.10316 -7.82442 4.36134 44.57219
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4680744 -25.1652063 -42.2260426 7.8420613 0.6630809 1.9488742
in kB -11.1407512 -18.1250294 -30.4129540 5.6481791 0.4775785 1.4036603
external PRESSURE = -19.8929115 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.779E+02 -.453E+02 0.116E+03 0.959E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.369E-03 -.308E-03 -.914E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.524E-03 -.474E-03 -.805E-03
-.660E+02 -.106E+03 -.486E+03 0.749E+02 0.130E+03 0.480E+03 -.895E+01 -.243E+02 0.554E+01 -.856E-03 -.342E-03 0.785E-03
-.717E-01 0.700E+02 0.696E+03 0.491E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 0.345E-03 -.238E-03 -.423E-03
0.795E+01 0.619E+02 -.125E+03 -.121E+02 -.776E+02 0.111E+03 0.534E+01 0.154E+02 0.122E+02 -.113E-02 -.413E-03 -.235E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.912E-03 -.270E-03 -.350E-03
-.514E+01 -.146E+03 -.322E+03 -.217E+01 0.167E+03 0.336E+03 0.731E+01 -.211E+02 -.139E+02 0.101E-03 -.970E-04 -.364E-03
-.309E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.906E-03 0.480E-04 -.561E-03
0.182E+02 0.215E+03 -.898E+03 -.247E+02 -.238E+03 0.914E+03 0.642E+01 0.230E+02 -.154E+02 0.358E-03 0.253E-03 0.807E-03
-.145E+02 -.617E+02 0.290E+03 0.180E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 0.614E-04 -.960E-04 -.101E-02
0.776E+02 0.125E+03 -.992E+03 -.897E+02 -.129E+03 0.102E+04 0.121E+02 0.355E+01 -.291E+02 0.500E-03 0.204E-03 0.150E-02
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.206E-03 -.318E-03 0.137E-02
0.447E+02 -.576E+02 -.112E+03 -.559E+02 0.698E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.189E-03 0.788E-04 -.878E-03
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.614E-03 0.140E-03 -.564E-03
0.911E+00 0.385E+01 -.491E+03 -.858E+00 -.187E+02 0.480E+03 -.103E+00 0.148E+02 0.108E+02 -.502E-03 0.157E-03 0.349E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.519E-03 0.224E-03 0.699E-03
-.607E+02 -.365E+02 0.810E+02 0.757E+02 0.485E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.439E-03 0.409E-03 -.697E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.493E-03 0.381E-03 -.615E-03
-.106E+03 0.607E+02 -.646E+03 0.125E+03 -.687E+02 0.654E+03 -.184E+02 0.802E+01 -.771E+01 -.613E-03 0.241E-03 0.303E-03
0.443E+01 0.491E+02 0.702E+03 -.450E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.298E-03 0.216E-03 -.388E-03
0.468E+02 0.630E+02 -.181E+03 -.607E+02 -.763E+02 0.165E+03 0.130E+02 0.136E+02 0.175E+02 -.814E-03 0.394E-03 -.235E-03
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.943E-03 0.443E-03 -.339E-03
0.264E+02 0.160E+02 -.389E+03 -.368E+02 -.959E+01 0.401E+03 0.103E+02 -.641E+01 -.122E+02 0.753E-04 0.175E-03 -.358E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.102E-02 0.178E-04 -.516E-03
0.673E+02 -.113E+03 -.646E+03 -.861E+02 0.114E+03 0.626E+03 0.189E+02 -.107E+01 0.195E+02 0.807E-03 -.450E-03 0.143E-02
-.234E+02 -.526E+02 0.302E+03 0.290E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.133E-03 0.251E-03 -.904E-03
0.375E+02 -.135E+03 -.840E+03 -.884E+01 0.119E+03 0.839E+03 -.288E+02 0.164E+02 0.199E+01 0.233E-03 -.250E-03 0.176E-02
0.711E+02 0.949E+02 -.914E+03 -.803E+02 -.977E+02 0.927E+03 0.938E+01 0.292E+01 -.127E+02 0.774E-03 -.107E-03 0.183E-02
0.614E+01 -.133E+02 -.500E+03 -.265E+02 0.387E+02 0.493E+03 0.205E+02 -.255E+02 0.766E+01 0.104E-02 -.279E-03 0.513E-03
-.856E+02 -.171E+03 -.943E+03 0.114E+03 0.165E+03 0.969E+03 -.286E+02 0.599E+01 -.261E+02 -.356E-03 -.227E-03 0.768E-03
-.109E+03 0.635E+01 -.922E+03 0.132E+03 0.247E+02 0.932E+03 -.223E+02 -.310E+02 -.105E+02 -.609E-03 -.367E-03 0.180E-02
0.825E+02 -.148E+03 -.686E+03 -.949E+02 0.171E+03 0.659E+03 0.123E+02 -.225E+02 0.269E+02 -.450E-03 0.880E-04 0.107E-02
-.108E+03 0.102E+03 -.915E+03 0.103E+03 -.137E+03 0.931E+03 0.535E+01 0.347E+02 -.156E+02 0.116E-03 -.574E-03 0.904E-03
0.152E+03 -.133E+03 -.859E+03 -.182E+03 0.151E+03 0.843E+03 0.309E+02 -.179E+02 0.165E+02 0.289E-03 -.789E-03 0.122E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.149E-03 0.261E-03 0.179E-05
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.330E-04 -.100E-03 0.125E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.472E-04 -.453E-04 0.354E-04
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.247E-05 0.489E-04 0.423E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.547E-04 -.305E-04 0.703E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.955E-04 -.109E-03 0.206E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.859E-04 -.101E-03 0.144E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.935E-04 0.505E-04 0.196E-03
-.287E+02 0.415E+02 -.292E+02 0.339E+02 -.448E+02 0.249E+02 -.529E+01 0.340E+01 0.443E+01 0.162E-03 -.700E-04 -.419E-04
0.459E+02 0.545E+02 -.943E+02 -.517E+02 -.593E+02 0.908E+02 0.578E+01 0.467E+01 0.342E+01 -.115E-03 0.348E-04 0.108E-03
0.491E+02 -.750E+02 -.145E+03 -.541E+02 0.814E+02 0.144E+03 0.507E+01 -.643E+01 0.610E+00 0.442E-04 -.610E-04 0.129E-03
-.254E+02 0.748E+02 -.160E+03 0.278E+02 -.826E+02 0.160E+03 -.230E+01 0.779E+01 -.327E+00 -.761E-04 0.259E-04 0.288E-03
0.262E+02 -.524E+01 -.197E+03 -.305E+02 0.277E+01 0.203E+03 0.426E+01 0.247E+01 -.653E+01 -.187E-03 -.104E-03 0.373E-03
-.772E+02 -.529E+02 -.157E+03 0.835E+02 0.581E+02 0.158E+03 -.626E+01 -.533E+01 -.799E+00 -.426E-03 -.490E-03 0.986E-04
-.852E+01 -.913E+01 -.196E+03 0.108E+02 0.864E+01 0.203E+03 -.238E+01 0.463E+00 -.768E+01 0.519E-05 -.127E-03 -.178E-03
0.438E+02 -.708E+02 -.203E+03 -.460E+02 0.748E+02 0.210E+03 0.238E+01 -.423E+01 -.659E+01 0.299E-04 0.196E-04 0.437E-03
-----------------------------------------------------------------------------------------------
-.951E+02 -.811E+02 0.518E+02 0.341E-12 0.199E-12 0.966E-12 0.951E+02 0.811E+02 -.517E+02 0.169E-02 -.393E-02 -.378E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.029949 0.052372 0.010753
3.58959 1.21708 7.20073 -0.060382 -0.048617 0.027531
2.95936 0.87383 14.27677 0.087290 0.044148 0.100992
0.92656 3.88259 3.51145 -0.025262 -0.001872 0.086048
0.85831 3.73111 10.84176 -0.139096 0.314979 -0.581798
3.37277 3.62283 5.36114 0.018699 0.009812 0.077133
3.32887 3.41986 12.59244 0.128022 0.047783 -0.210159
1.20356 6.15965 8.95365 -0.036957 -0.141988 0.103136
3.64701 6.09212 7.18926 0.033782 0.016770 0.115379
3.08667 5.81908 14.39790 0.035882 0.157792 -0.271752
1.05408 8.74028 3.43899 0.015554 0.001606 0.095762
0.80825 8.54511 10.86511 0.311749 -0.100202 -0.005387
3.45220 8.50379 5.35799 -0.002146 -0.044210 0.097307
3.31576 8.20211 12.62290 0.081514 -0.153845 -0.094270
6.03615 1.69686 9.06506 0.063613 -0.079767 -0.221054
8.42030 0.97298 7.22532 0.070274 0.001509 -0.000057
7.90962 1.19980 14.45919 -0.147389 0.049992 0.060088
5.76205 3.60490 3.48479 0.010718 0.020718 0.083132
5.79472 4.14746 10.80471 -0.225541 0.874633 -0.267432
8.20043 3.39586 5.38124 0.033115 -0.002633 0.099303
8.11311 3.44772 12.56057 0.057933 0.044964 0.039098
6.10805 6.62384 9.02796 -0.059724 -0.079759 0.119926
8.48264 5.90085 7.15209 -0.011718 0.032682 0.091338
7.91180 6.40447 15.30739 0.218941 0.158803 0.016525
5.83325 8.48218 3.46283 -0.001159 0.014209 0.090113
5.69748 9.02149 10.85720 0.365682 -0.675492 0.553339
8.29882 8.29484 5.30974 0.010583 -0.016057 0.129546
8.13862 8.34386 12.77406 -0.021179 -0.114230 0.119489
9.39166 3.78095 15.24407 -0.022004 0.156711 -0.058164
5.27472 2.17169 15.29505 0.053943 -0.229826 -0.203964
5.92584 4.82725 16.88174 -0.013816 -0.080269 0.122629
0.64439 0.17696 2.42622 -0.010950 -0.009059 -0.033580
0.74100 0.30869 10.27768 -0.114877 -0.007275 -0.054347
2.88448 2.37469 6.29324 -0.005659 0.041376 -0.022280
2.97330 1.85152 12.96014 -0.074573 -0.172595 -0.007779
1.45151 2.64674 2.52576 0.005959 0.006893 -0.042780
1.46876 2.72366 9.72716 -0.029614 -0.088246 -0.030057
4.02164 4.79926 6.28100 0.008595 -0.111587 -0.062221
3.45571 4.30934 13.95089 -0.064002 -0.031292 -0.013491
4.47974 3.03892 4.31776 0.056850 -0.021897 -0.052839
4.31661 3.68215 11.26569 -0.547542 -0.652992 1.376850
2.11706 4.27240 4.55941 -0.073084 0.018525 -0.056465
1.87799 3.96138 12.05103 -0.031605 -0.001843 -0.001863
2.55190 0.71329 8.35220 0.034771 -0.001079 -0.023866
1.47075 0.72103 14.92478 -0.024751 0.024466 0.016315
0.08341 1.43866 7.87971 -0.020372 0.023211 -0.034138
8.73063 2.25965 15.41931 0.002652 -0.096066 0.010871
0.44175 5.09899 2.57529 0.004541 -0.002388 -0.020157
0.63773 5.16482 10.10864 -0.230033 0.109845 -0.327482
2.95125 7.26048 6.28911 -0.024658 0.084866 -0.070981
3.65174 6.71695 13.14614 -0.153068 -0.110445 0.015483
1.56248 7.45987 2.50371 0.002013 -0.013356 -0.035122
1.35048 7.61258 9.66019 -0.039566 0.095136 0.054394
4.05657 9.69745 6.29069 0.016663 -0.063040 -0.044584
3.63542 9.20499 13.85858 0.013311 0.125791 0.086039
4.59099 7.91576 4.35308 0.062941 0.008080 -0.046193
4.23281 8.50859 11.33557 0.392068 0.252557 -0.470078
2.22236 9.13945 4.50719 -0.070265 0.020780 -0.058444
1.77007 8.44344 12.18005 -0.187419 0.088627 -0.096649
2.64685 5.65476 8.40204 0.019514 0.022202 -0.054790
0.22681 6.28753 7.66557 0.006093 0.044147 -0.052884
9.01688 5.27085 15.89194 0.006944 0.136706 -0.001050
5.38392 9.65427 2.45359 0.028359 -0.018973 -0.030050
5.55520 0.81078 10.34841 0.087089 -0.052012 0.252747
7.91224 1.92803 6.01403 -0.023886 0.064525 -0.029586
7.61491 1.95601 13.02882 -0.007134 -0.006180 0.019057
6.28554 2.33641 2.54176 -0.006914 -0.006395 -0.034609
6.36658 3.19261 9.61539 0.067447 -0.052401 0.193974
8.51294 4.36385 6.64820 -0.006363 -0.108663 -0.089877
8.93124 4.18918 13.73123 -0.022590 -0.042628 -0.014136
9.44878 3.23774 4.36018 0.093840 -0.016889 -0.078395
9.16950 3.21020 11.41731 1.154368 -0.305302 -1.795892
6.92645 3.97821 4.56292 -0.071910 0.021640 -0.052551
6.82754 4.26016 12.05861 -0.003610 0.016413 -0.016987
7.34095 0.97883 8.43504 -0.099732 0.030433 0.066648
6.49825 1.01171 15.29217 -0.128985 0.124471 0.002545
4.89956 1.84076 7.92183 0.038502 0.014015 0.052735
3.83631 1.44982 15.54099 -0.020203 0.039638 -0.096181
5.34721 4.79373 2.48188 0.013746 0.009032 -0.048722
5.67529 5.67096 10.26805 -0.177089 0.032365 -0.321731
7.99725 6.80777 5.89551 -0.018775 0.075217 -0.070119
8.03545 6.99888 13.74852 -0.051754 0.035143 0.111457
6.32564 7.19929 2.52386 0.009253 0.001033 -0.031853
6.26555 8.12359 9.63228 -0.011058 0.123259 -0.051642
8.61515 9.23336 6.60173 0.005469 -0.074984 -0.063191
8.60450 9.53677 13.92006 -0.010464 -0.013914 0.002354
9.54610 8.16156 4.28925 0.094668 -0.005432 -0.075069
9.07397 8.10290 11.39116 -0.883192 0.248121 1.929377
7.02883 8.89158 4.49465 -0.086586 0.052654 -0.078387
6.70356 8.84839 12.17106 -0.050981 0.038813 -0.045135
7.51065 6.08997 8.43386 0.002957 -0.015137 -0.031396
6.48514 5.65701 15.56857 0.034150 -0.000846 -0.078735
5.01577 6.66898 7.83504 -0.033096 0.016206 -0.083684
3.91684 5.99646 15.77719 -0.112438 0.282347 0.410833
5.38343 3.36908 16.36159 0.134248 0.068179 0.153868
5.28455 2.69455 13.72169 0.059873 -0.070759 0.127275
8.11166 7.62728 16.39405 -0.010019 0.010716 -0.100647
1.17395 3.56887 15.75134 0.031952 0.052787 -0.004840
1.54927 6.32515 14.60402 -0.132389 0.026611 -0.074111
7.16870 4.40091 17.90236 0.152347 0.021674 -0.059989
4.91312 5.65310 17.91281 0.188359 -0.120331 0.456894
0.95210 1.12076 2.52247 -0.001296 -0.004247 0.005194
1.89314 2.93082 1.70904 0.006465 -0.012122 0.018829
0.88183 5.99330 2.57623 -0.000963 -0.008115 0.010655
1.99364 7.70856 1.66965 0.000763 -0.009692 0.034298
5.71907 0.84666 2.54068 0.000745 -0.013397 -0.012532
6.66177 2.60193 1.68657 0.001353 -0.006316 0.023540
5.72170 5.71592 2.54705 0.005149 -0.006676 0.007992
6.71525 7.45201 1.67072 0.007443 -0.012600 0.030431
5.97506 2.24473 13.17805 -0.100490 0.068748 0.083801
0.79450 0.16428 14.49354 -0.057295 -0.037141 -0.020997
7.49828 8.37783 16.29446 0.084143 -0.031836 0.059127
1.43028 2.62351 15.77683 0.019654 -0.005884 0.005830
1.06332 6.01409 15.39039 -0.038802 0.000853 0.005538
7.88932 5.04932 17.98207 0.039205 -0.081640 -0.015105
5.22545 5.58135 18.83911 -0.053363 -0.033991 -0.357836
3.60271 6.51496 16.54414 0.127982 -0.251156 -0.371375
-----------------------------------------------------------------------------------
total drift: 0.053512 -0.019760 0.080303
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4630741279 eV
energy without entropy= -846.6121574738 energy(sigma->0) = -846.51276858
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.986 0.503 2.119
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.511 2.139
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 0.628 1.004 0.532 2.164
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.519 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.929 0.455 2.001
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.885 0.427 1.910
29 0.623 0.957 0.475 2.056
30 0.623 0.964 0.485 2.073
31 0.617 0.937 0.461 2.014
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.977 0.006 4.219
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 3.001 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.002 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.963 0.006 4.206
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.989 0.006 4.234
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 2.988 0.007 4.236
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.951 0.006 4.198
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 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.948 0.006 4.195
77 1.231 3.006 0.005 4.241
78 1.243 2.971 0.007 4.221
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 2.959 0.004 4.191
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.974 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.240 2.983 0.010 4.233
95 1.228 3.001 0.004 4.233
96 1.247 2.973 0.010 4.230
97 1.245 2.949 0.011 4.204
98 1.246 2.957 0.011 4.214
99 1.243 2.964 0.010 4.218
100 1.245 2.949 0.011 4.205
101 1.249 2.939 0.011 4.199
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 0.146 0.006 0.000 0.153
111 0.148 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 0.150 0.006 0.000 0.157
115 0.153 0.006 0.000 0.159
116 0.152 0.005 0.000 0.158
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.13 239.28 16.10 363.52
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1087.271
User time (sec): 881.548
System time (sec): 205.723
Elapsed time (sec): 1087.999
Maximum memory used (kb): 949428.
Average memory used (kb): N/A
Minor page faults: 329570
Major page faults: 0
Voluntary context switches: 24234