./iterations/neb0_image09_iter10_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 2025.06.30 22:33:05
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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 43 1.64 39 1.65 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.599 0.616- 94 1.61 39 1.63 99 1.64 51 1.65
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 1.62 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.831 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.657 0.653- 97 1.64 92 1.65 82 1.66 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.650- 98 1.63 70 1.63 62 1.68 47 1.68
30 0.545 0.216 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.618 0.488 0.722- 101 1.61 95 1.66 92 1.68 100 1.70
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.308 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.442 0.596- 10 1.63 7 1.65
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.687 0.560- 14 1.62 10 1.65
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 14 1.63 12 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.935 0.546 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.095 0.651- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.147 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.719 0.587- 28 1.66 24 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.674 0.570 0.663- 24 1.65 31 1.68
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.397 0.621 0.676- 117 0.96 10 1.61
95 0.566 0.334 0.701- 30 1.61 31 1.66
96 0.545 0.278 0.588- 110 0.98 30 1.65
97 0.832 0.783 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.63
99 0.160 0.651 0.622- 114 0.98 10 1.64
100 0.759 0.432 0.759- 115 0.97 31 1.70
101 0.529 0.572 0.768- 116 0.95 31 1.61
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.106 0.617 0.654- 99 0.98
115 0.831 0.498 0.766- 100 0.97
116 0.552 0.557 0.807- 101 0.95
117 0.373 0.688 0.704- 94 0.96
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)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304343510 0.089283030 0.609563940
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340590480 0.350833660 0.537153550
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.319481610 0.598898710 0.615612170
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339399620 0.841261030 0.538626390
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812495380 0.122001320 0.616593160
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831483060 0.353788940 0.536179020
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.816150500 0.657395200 0.652870740
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834684270 0.856606250 0.545103990
0.964296620 0.388755540 0.650433460
0.545230450 0.215688640 0.653308260
0.618494520 0.487949810 0.722244320
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307692450 0.188652390 0.552835460
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353768550 0.442492090 0.595918930
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191457200 0.405897530 0.514664110
0.260968990 0.073721060 0.356579720
0.150993370 0.075753540 0.636824770
0.007642540 0.148162020 0.336411780
0.895853440 0.231551100 0.657557540
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374337420 0.687460380 0.560287820
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371710970 0.943100330 0.592197570
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180806420 0.868064720 0.519868450
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935116580 0.546115830 0.676973810
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781102380 0.200213920 0.555753970
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914169210 0.430336100 0.586301720
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699839970 0.437176960 0.514757370
0.752439570 0.100971920 0.360115750
0.668209390 0.095478260 0.651476800
0.501895550 0.189427200 0.338209490
0.394488520 0.147296600 0.663312370
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823773610 0.719311090 0.586730220
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885430380 0.978539630 0.593370460
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687386140 0.908817470 0.519515970
0.769855280 0.625497020 0.360065400
0.673678340 0.569653100 0.663281530
0.513820880 0.684917630 0.334504850
0.397311770 0.620513930 0.675668060
0.566195700 0.333637370 0.700945170
0.544960450 0.277640870 0.587770020
0.831532950 0.782554680 0.699391820
0.121102300 0.364759860 0.671888380
0.159874890 0.650866410 0.621610660
0.758560440 0.431836320 0.758945690
0.528788260 0.572116280 0.768254920
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.613909580 0.233344140 0.563345330
0.081343310 0.018593140 0.618351750
0.770168330 0.860549640 0.695492430
0.145693550 0.267261520 0.672563490
0.106493770 0.617400030 0.654163610
0.831350170 0.497856910 0.766030780
0.551866700 0.556547930 0.806918400
0.373090380 0.687705630 0.703752970
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)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30434351 0.08928303 0.60956394
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34059048 0.35083366 0.53715355
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31948161 0.59889871 0.61561217
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33939962 0.84126103 0.53862639
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81249538 0.12200132 0.61659316
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83148306 0.35378894 0.53617902
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81615050 0.65739520 0.65287074
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83468427 0.85660625 0.54510399
0.96429662 0.38875554 0.65043346
0.54523045 0.21568864 0.65330826
0.61849452 0.48794981 0.72224432
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30769245 0.18865239 0.55283546
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35376855 0.44249209 0.59591893
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19145720 0.40589753 0.51466411
0.26096899 0.07372106 0.35657972
0.15099337 0.07575354 0.63682477
0.00764254 0.14816202 0.33641178
0.89585344 0.23155110 0.65755754
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37433742 0.68746038 0.56028782
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37171097 0.94310033 0.59219757
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18080642 0.86806472 0.51986845
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93511658 0.54611583 0.67697381
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78110238 0.20021392 0.55575397
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91416921 0.43033610 0.58630172
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69983997 0.43717696 0.51475737
0.75243957 0.10097192 0.36011575
0.66820939 0.09547826 0.65147680
0.50189555 0.18942720 0.33820949
0.39448852 0.14729660 0.66331237
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82377361 0.71931109 0.58673022
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88543038 0.97853963 0.59337046
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68738614 0.90881747 0.51951597
0.76985528 0.62549702 0.36006540
0.67367834 0.56965310 0.66328153
0.51382088 0.68491763 0.33450485
0.39731177 0.62051393 0.67566806
0.56619570 0.33363737 0.70094517
0.54496045 0.27764087 0.58777002
0.83153295 0.78255468 0.69939182
0.12110230 0.36475986 0.67188838
0.15987489 0.65086641 0.62161066
0.75856044 0.43183632 0.75894569
0.52878826 0.57211628 0.76825492
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61390958 0.23334414 0.56334533
0.08134331 0.01859314 0.61835175
0.77016833 0.86054964 0.69549243
0.14569355 0.26726152 0.67256349
0.10649377 0.61740003 0.65416361
0.83135017 0.49785691 0.76603078
0.55186670 0.55654793 0.80691840
0.37309038 0.68770563 0.70375297
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96562055 0.87000241 14.28066893
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31882263 3.41863545 12.58426148
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.11313104 5.83586068 14.42236492
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30721851 8.19751668 12.61876670
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91721498 1.18881990 14.44534724
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10223701 3.44743264 12.56143050
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95283164 6.40586920 15.29524678
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13343063 8.34704541 12.77052184
9.39641484 3.78815838 15.23814696
5.31289998 2.10173913 15.30549686
6.02680852 4.75473909 16.92050881
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99825369 1.83828926 12.95165225
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44723396 4.31178452 13.96099800
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86562022 3.95519542 12.05738608
2.54296535 0.71836160 8.35383557
1.47132772 0.73816673 14.91932693
0.07447136 1.44373813 7.88134753
8.72948259 2.25630801 15.40504763
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64766361 6.69883393 13.12624375
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62207064 9.18987141 13.87381517
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76183561 8.45870041 12.17931169
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11207519 5.32152740 15.85992579
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61131154 1.95094850 13.02002617
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90795732 4.19333267 13.73568908
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81946462 4.25999219 12.05957094
7.33201195 0.98390270 8.43667655
6.51124612 0.93037072 15.26259000
4.89063085 1.84583925 7.92346370
3.84402238 1.43530521 15.53986994
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02711366 7.00919744 13.74572784
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62791696 9.53520329 13.90129326
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69811051 8.85580825 12.17105390
7.50171620 6.09504312 8.43549697
6.56453732 5.55088210 15.53914743
5.00683508 6.67405656 7.83667258
3.87153303 6.04648630 15.82933510
5.51719208 3.25106930 16.42151914
5.31026901 2.70542148 13.77008794
8.10272316 7.62546322 16.38512775
1.18005956 3.55433680 15.74078596
1.55787209 6.34225058 14.56289563
7.39165567 4.20795129 17.78033676
5.15268202 5.57488411 17.99843042
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.98213140 2.27377997 13.19787412
0.79263524 0.18117751 14.48654693
7.50476666 8.38547107 16.29377409
1.41968457 2.60428177 15.75660222
1.03770937 6.01614346 15.32553572
8.10094209 4.85127705 17.94632398
5.37756572 5.42318113 18.90422606
3.63551205 6.70122372 16.48729938
--------------------------------------------------------------------------------------------------------
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 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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 1350
Maximum index for augmentation-charges 1352 (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) : 0.4235149E+04 (-0.2386162E+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 = 46143.36530303
-Hartree energ DENC = -76251.31522710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78889470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01078220
eigenvalues EBANDS = -1929.76097046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.14869877 eV
energy without entropy = 4235.13791657 energy(sigma->0) = 4235.14510470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4661787E+04 (-0.4561513E+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 = 46143.36530303
-Hartree energ DENC = -76251.31522710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78889470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01544983
eigenvalues EBANDS = -6591.55218103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.63784417 eV
energy without entropy = -426.65329400 energy(sigma->0) = -426.64299411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161150E+03 (-0.5138727E+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 = 46143.36530303
-Hartree energ DENC = -76251.31522710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78889470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05539946
eigenvalues EBANDS = -7107.70708950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.75280302 eV
energy without entropy = -942.80820248 energy(sigma->0) = -942.77126950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1237074E+02 (-0.1232518E+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 = 46143.36530303
-Hartree energ DENC = -76251.31522710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78889470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05970108
eigenvalues EBANDS = -7120.08212660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12353849 eV
energy without entropy = -955.18323957 energy(sigma->0) = -955.14343885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4072887E+00 (-0.4067713E+00)
number of electron 560.0000480 magnetization
augmentation part 51.8904181 magnetization
Broyden mixing:
rms(total) = 0.81167E+01 rms(broyden)= 0.81111E+01
rms(prec ) = 0.84292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -76251.31522710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78889470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05815143
eigenvalues EBANDS = -7120.48786569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53082723 eV
energy without entropy = -955.58897866 energy(sigma->0) = -955.55021104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081478E+03 (-0.4710134E+02)
number of electron 560.0000408 magnetization
augmentation part 42.2460873 magnetization
Broyden mixing:
rms(total) = 0.37607E+01 rms(broyden)= 0.37584E+01
rms(prec ) = 0.37943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -77574.52694683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.65401010
PAW double counting = 45855.03119814 -45458.39268889
entropy T*S EENTRO = 0.13067152
eigenvalues EBANDS = -5749.36173004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.38301197 eV
energy without entropy = -847.51368349 energy(sigma->0) = -847.42656914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4796847E+00 (-0.1478587E+01)
number of electron 560.0000406 magnetization
augmentation part 41.5655053 magnetization
Broyden mixing:
rms(total) = 0.14636E+01 rms(broyden)= 0.14634E+01
rms(prec ) = 0.14925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.2770 1.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -77796.42132555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.75034907
PAW double counting = 65423.46386689 -65026.50432500
entropy T*S EENTRO = 0.02787115
eigenvalues EBANDS = -5538.30223786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90332727 eV
energy without entropy = -846.93119842 energy(sigma->0) = -846.91261765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3974292E+00 (-0.9596714E-01)
number of electron 560.0000410 magnetization
augmentation part 41.7650368 magnetization
Broyden mixing:
rms(total) = 0.59765E+00 rms(broyden)= 0.59761E+00
rms(prec ) = 0.61707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
1.0863 1.0863 2.4688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -77906.55701992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.76211124
PAW double counting = 75475.95797688 -75079.03730666
entropy T*S EENTRO = 0.08759480
eigenvalues EBANDS = -5431.80172843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50589806 eV
energy without entropy = -846.59349287 energy(sigma->0) = -846.53509633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.7012640E-01 (-0.6074351E-01)
number of electron 560.0000408 magnetization
augmentation part 41.7143675 magnetization
Broyden mixing:
rms(total) = 0.15428E+00 rms(broyden)= 0.15372E+00
rms(prec ) = 0.17962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
2.4949 1.0996 1.0996 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78038.21417551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48580301
PAW double counting = 83085.47897672 -82689.08895988
entropy T*S EENTRO = 0.10378749
eigenvalues EBANDS = -5305.28367751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43577166 eV
energy without entropy = -846.53955915 energy(sigma->0) = -846.47036749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.3483566E-01 (-0.1842638E-01)
number of electron 560.0000409 magnetization
augmentation part 41.6937672 magnetization
Broyden mixing:
rms(total) = 0.13439E+00 rms(broyden)= 0.13339E+00
rms(prec ) = 0.15637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
2.5324 1.1280 1.1280 0.7251 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78056.29843527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85846595
PAW double counting = 83039.93411356 -82643.55794948
entropy T*S EENTRO = 0.11587121
eigenvalues EBANDS = -5287.53547599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40093600 eV
energy without entropy = -846.51680721 energy(sigma->0) = -846.43955973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.2679115E-02 (-0.5969296E-02)
number of electron 560.0000409 magnetization
augmentation part 41.6775452 magnetization
Broyden mixing:
rms(total) = 0.10515E+00 rms(broyden)= 0.10434E+00
rms(prec ) = 0.11772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
2.5371 1.3175 1.0430 0.9036 0.4878 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78070.92129993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12277402
PAW double counting = 82987.11907111 -82590.73184880
entropy T*S EENTRO = 0.12514427
eigenvalues EBANDS = -5273.19457157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39825688 eV
energy without entropy = -846.52340115 energy(sigma->0) = -846.43997164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.1655233E-01 (-0.3133498E-02)
number of electron 560.0000408 magnetization
augmentation part 41.6690487 magnetization
Broyden mixing:
rms(total) = 0.79387E-01 rms(broyden)= 0.79260E-01
rms(prec ) = 0.91228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
2.5577 1.5732 0.9665 0.9665 0.6980 0.3863 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78081.95726756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27630763
PAW double counting = 82765.74860868 -82369.32219829
entropy T*S EENTRO = 0.13269565
eigenvalues EBANDS = -5262.34232469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38170455 eV
energy without entropy = -846.51440020 energy(sigma->0) = -846.42593643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.9457580E-02 (-0.3601635E-02)
number of electron 560.0000409 magnetization
augmentation part 41.6699396 magnetization
Broyden mixing:
rms(total) = 0.43873E-01 rms(broyden)= 0.43609E-01
rms(prec ) = 0.55148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1165
2.5943 2.1070 1.0449 1.0449 0.9210 0.5153 0.3522 0.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78096.19909576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39291558
PAW double counting = 82563.45620520 -82166.97406466
entropy T*S EENTRO = 0.13520141
eigenvalues EBANDS = -5248.26588276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37224697 eV
energy without entropy = -846.50744838 energy(sigma->0) = -846.41731411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.3586060E-02 (-0.2890543E-02)
number of electron 560.0000408 magnetization
augmentation part 41.6748631 magnetization
Broyden mixing:
rms(total) = 0.70471E-01 rms(broyden)= 0.70026E-01
rms(prec ) = 0.83139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.5835 2.3062 1.0337 1.0337 0.8410 0.8410 0.4122 0.4122 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78112.44737345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48361248
PAW double counting = 82331.20379557 -81934.65548918
entropy T*S EENTRO = 0.13597343
eigenvalues EBANDS = -5232.17165379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36866091 eV
energy without entropy = -846.50463434 energy(sigma->0) = -846.41398539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.3493342E-02 (-0.1701075E-02)
number of electron 560.0000408 magnetization
augmentation part 41.6741992 magnetization
Broyden mixing:
rms(total) = 0.30712E-01 rms(broyden)= 0.29937E-01
rms(prec ) = 0.39071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
2.5540 2.5540 1.0548 1.0548 0.9597 0.9597 0.6189 0.3711 0.3711 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78121.08357829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52208401
PAW double counting = 82268.89471303 -81872.33160080
entropy T*S EENTRO = 0.14163233
eigenvalues EBANDS = -5223.59089187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36516757 eV
energy without entropy = -846.50679990 energy(sigma->0) = -846.41237834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.4784285E-03 (-0.5895771E-03)
number of electron 560.0000408 magnetization
augmentation part 41.6735005 magnetization
Broyden mixing:
rms(total) = 0.28259E-01 rms(broyden)= 0.28181E-01
rms(prec ) = 0.34579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0739
2.5341 2.5341 1.1396 1.1396 1.0965 1.0965 0.6049 0.6049 0.3848 0.3848
0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78130.41933945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57170374
PAW double counting = 82225.34444801 -81828.76698957
entropy T*S EENTRO = 0.14249018
eigenvalues EBANDS = -5214.32043292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36564600 eV
energy without entropy = -846.50813617 energy(sigma->0) = -846.41314272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6328294E-03 (-0.5165085E-03)
number of electron 560.0000408 magnetization
augmentation part 41.6729859 magnetization
Broyden mixing:
rms(total) = 0.16825E-01 rms(broyden)= 0.16735E-01
rms(prec ) = 0.23208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0763
2.7908 2.5173 1.6668 1.0400 1.0400 0.8831 0.8831 0.5184 0.5184 0.3837
0.3837 0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78137.59704356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60262195
PAW double counting = 82242.15984921 -81845.57816742
entropy T*S EENTRO = 0.14173588
eigenvalues EBANDS = -5207.17774891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36627883 eV
energy without entropy = -846.50801470 energy(sigma->0) = -846.41352412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2192332E-02 (-0.5243596E-03)
number of electron 560.0000408 magnetization
augmentation part 41.6738560 magnetization
Broyden mixing:
rms(total) = 0.20981E-01 rms(broyden)= 0.20778E-01
rms(prec ) = 0.25934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1068
3.1836 2.5742 1.6853 1.1350 1.0897 1.0897 0.8069 0.8069 0.3840 0.3840
0.4797 0.4797 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78146.06199267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62566916
PAW double counting = 82247.64349903 -81851.05013259
entropy T*S EENTRO = 0.14145444
eigenvalues EBANDS = -5198.74944256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36847116 eV
energy without entropy = -846.50992560 energy(sigma->0) = -846.41562264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2653579E-02 (-0.1795867E-03)
number of electron 560.0000408 magnetization
augmentation part 41.6735417 magnetization
Broyden mixing:
rms(total) = 0.90932E-02 rms(broyden)= 0.90131E-02
rms(prec ) = 0.11914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
4.0170 2.5581 2.0825 1.1442 1.1442 1.0933 0.9887 0.7163 0.7163 0.3854
0.3854 0.4419 0.4419 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78153.84373696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65462757
PAW double counting = 82249.42939568 -81852.83277420
entropy T*S EENTRO = 0.14340511
eigenvalues EBANDS = -5191.00451595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37112474 eV
energy without entropy = -846.51452985 energy(sigma->0) = -846.41892644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3502830E-02 (-0.1368796E-03)
number of electron 560.0000408 magnetization
augmentation part 41.6728758 magnetization
Broyden mixing:
rms(total) = 0.11417E-01 rms(broyden)= 0.11371E-01
rms(prec ) = 0.14360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
4.6558 2.6647 2.4442 1.1965 1.0685 1.0685 0.8018 0.8018 0.8219 0.8219
0.3854 0.3854 0.2896 0.4254 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78160.53007106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67337106
PAW double counting = 82274.25082378 -81877.65494123
entropy T*S EENTRO = 0.14343803
eigenvalues EBANDS = -5184.33972217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37462757 eV
energy without entropy = -846.51806560 energy(sigma->0) = -846.42244024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2075773E-02 (-0.6271566E-04)
number of electron 560.0000408 magnetization
augmentation part 41.6721632 magnetization
Broyden mixing:
rms(total) = 0.50725E-02 rms(broyden)= 0.50308E-02
rms(prec ) = 0.59943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
5.3693 2.6921 2.4333 1.5610 1.0561 1.0561 0.9733 0.9733 0.6965 0.6965
0.6596 0.3853 0.3853 0.2896 0.4593 0.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78163.66232129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67853745
PAW double counting = 82297.12954455 -81900.53950154
entropy T*S EENTRO = 0.14365100
eigenvalues EBANDS = -5181.20908753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37670334 eV
energy without entropy = -846.52035434 energy(sigma->0) = -846.42458701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1194100E-02 (-0.4021050E-04)
number of electron 560.0000408 magnetization
augmentation part 41.6719647 magnetization
Broyden mixing:
rms(total) = 0.43663E-02 rms(broyden)= 0.42997E-02
rms(prec ) = 0.49604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
5.8215 2.7835 2.4718 1.6564 1.1410 1.1410 0.9998 0.7857 0.7857 0.8356
0.6327 0.6327 0.3853 0.3853 0.2896 0.4227 0.4227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78165.29185150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67833994
PAW double counting = 82295.78012922 -81899.19093574
entropy T*S EENTRO = 0.14415924
eigenvalues EBANDS = -5179.58021262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37789744 eV
energy without entropy = -846.52205668 energy(sigma->0) = -846.42595052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2913
total energy-change (2. order) :-0.6903013E-03 (-0.5556013E-05)
number of electron 560.0000408 magnetization
augmentation part 41.6724352 magnetization
Broyden mixing:
rms(total) = 0.31453E-02 rms(broyden)= 0.31439E-02
rms(prec ) = 0.36357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
6.3822 2.8298 2.4477 2.2073 1.4725 1.0608 1.0608 0.9345 0.9345 0.6887
0.6887 0.6979 0.6979 0.3852 0.3852 0.2896 0.4440 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78165.82288063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67257085
PAW double counting = 82297.15831855 -81900.56939154
entropy T*S EENTRO = 0.14403950
eigenvalues EBANDS = -5179.04371849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37858774 eV
energy without entropy = -846.52262725 energy(sigma->0) = -846.42660091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.4524731E-03 (-0.4521269E-05)
number of electron 560.0000408 magnetization
augmentation part 41.6726373 magnetization
Broyden mixing:
rms(total) = 0.16024E-02 rms(broyden)= 0.15976E-02
rms(prec ) = 0.18809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
7.0350 2.9011 2.5806 2.3563 1.6737 1.0362 1.0362 1.0123 1.0123 0.8279
0.8279 0.6767 0.6767 0.6242 0.3853 0.3853 0.2896 0.4480 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78166.17261422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67131224
PAW double counting = 82295.77453915 -81899.18567127
entropy T*S EENTRO = 0.14385053
eigenvalues EBANDS = -5178.69293066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37904021 eV
energy without entropy = -846.52289075 energy(sigma->0) = -846.42699039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2052647E-03 (-0.2108910E-05)
number of electron 560.0000408 magnetization
augmentation part 41.6723878 magnetization
Broyden mixing:
rms(total) = 0.95544E-03 rms(broyden)= 0.93953E-03
rms(prec ) = 0.11236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
7.4527 3.2195 2.5325 2.1348 2.0078 1.0639 1.0639 1.0519 1.0519 0.9509
0.9509 0.7114 0.7114 0.6660 0.6660 0.3853 0.3853 0.2896 0.4446 0.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78166.35827947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67313368
PAW double counting = 82296.80147337 -81900.21290326
entropy T*S EENTRO = 0.14365896
eigenvalues EBANDS = -5178.50880277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37924548 eV
energy without entropy = -846.52290444 energy(sigma->0) = -846.42713180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9954785E-04 (-0.7922067E-06)
number of electron 560.0000408 magnetization
augmentation part 41.6723541 magnetization
Broyden mixing:
rms(total) = 0.57528E-03 rms(broyden)= 0.57427E-03
rms(prec ) = 0.69445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
7.6147 3.5578 2.5326 2.1307 2.1307 1.1687 1.1687 1.1132 1.1132 0.8834
0.8834 0.8207 0.7734 0.7734 0.6991 0.6991 0.3853 0.3853 0.2896 0.4454
0.4079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78166.40425597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67322972
PAW double counting = 82297.25011483 -81900.66151185
entropy T*S EENTRO = 0.14361000
eigenvalues EBANDS = -5178.46300578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37934503 eV
energy without entropy = -846.52295502 energy(sigma->0) = -846.42721503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4993235E-04 (-0.4451533E-06)
number of electron 560.0000408 magnetization
augmentation part 41.6722924 magnetization
Broyden mixing:
rms(total) = 0.61735E-03 rms(broyden)= 0.61574E-03
rms(prec ) = 0.70754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
7.6841 3.7235 2.5813 2.5813 1.7859 1.7859 1.1325 1.1325 1.0361 1.0361
0.9341 0.9341 0.9232 0.7014 0.7014 0.7299 0.7299 0.3853 0.3853 0.2896
0.4454 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78166.39203903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67354660
PAW double counting = 82296.95341680 -81900.36489293
entropy T*S EENTRO = 0.14353349
eigenvalues EBANDS = -5178.47543391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37939496 eV
energy without entropy = -846.52292845 energy(sigma->0) = -846.42723946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2506014E-04 (-0.5036113E-06)
number of electron 560.0000408 magnetization
augmentation part 41.6722904 magnetization
Broyden mixing:
rms(total) = 0.39284E-03 rms(broyden)= 0.38499E-03
rms(prec ) = 0.44560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
7.8306 4.0824 2.7750 2.6135 1.9878 1.9878 1.1103 1.1103 1.1793 1.1793
1.0397 0.8883 0.8883 0.6971 0.6971 0.7439 0.7268 0.7268 0.3853 0.3853
0.2896 0.4454 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78166.40559967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67361778
PAW double counting = 82295.72373524 -81899.13488693
entropy T*S EENTRO = 0.14357617
eigenvalues EBANDS = -5178.46233663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37942002 eV
energy without entropy = -846.52299619 energy(sigma->0) = -846.42727874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9567841E-05 (-0.1539238E-06)
number of electron 560.0000408 magnetization
augmentation part 41.6722904 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.36530303
-Hartree energ DENC = -78166.39072754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67340555
PAW double counting = 82295.44208139 -81898.85312965
entropy T*S EENTRO = 0.14353530
eigenvalues EBANDS = -5178.47706866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37942959 eV
energy without entropy = -846.52296489 energy(sigma->0) = -846.42727469
--------------------------------------------------------------------------------------------------------
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 -90.0636 2 -90.0798 3 -90.1111 4 -89.8888 5 -89.9367
6 -90.0730 7 -90.2730 8 -90.0080 9 -90.0343 10 -89.6911
11 -89.8886 12 -90.1997 13 -90.0708 14 -90.0016 15 -90.1911
16 -90.0382 17 -90.9225 18 -89.8933 19 -90.1671 20 -90.0394
21 -90.2061 22 -89.9876 23 -89.9630 24 -90.5163 25 -89.8940
26 -90.3199 27 -90.0503 28 -91.0107 29 -90.6198 30 -90.3894
31 -90.4173 32 -75.4419 33 -76.0612 34 -75.9536 35 -75.9824
36 -76.4424 37 -75.9104 38 -75.9492 39 -75.6110 40 -75.9517
41 -76.1137 42 -75.9743 43 -75.7127 44 -75.9403 45 -76.2379
46 -75.9129 47 -76.4424 48 -75.4238 49 -75.8944 50 -75.9087
51 -75.7458 52 -76.4304 53 -76.0196 54 -75.9662 55 -76.0897
56 -75.9595 57 -76.0802 58 -75.9703 59 -76.1246 60 -75.9060
61 -75.8711 62 -76.2881 63 -75.4311 64 -76.2352 65 -75.9129
66 -76.6671 67 -76.4765 68 -76.1744 69 -75.9127 70 -76.3535
71 -75.9705 72 -76.1474 73 -75.9649 74 -76.3145 75 -75.9828
76 -76.5210 77 -76.0340 78 -76.1924 79 -75.4299 80 -75.8579
81 -75.8930 82 -76.3564 83 -76.4817 84 -75.9678 85 -75.9425
86 -76.6985 87 -75.9798 88 -76.3051 89 -75.9771 90 -76.2149
91 -75.9178 92 -75.9395 93 -75.9349 94 -76.1317 95 -76.1432
96 -76.1426 97 -76.1514 98 -76.1013 99 -75.6136 100 -75.6166
101 -76.5246 102 -38.9248 103 -40.6776 104 -38.9378 105 -40.6575
106 -38.9076 107 -40.7056 108 -38.9266 109 -40.7122 110 -40.1695
111 -40.2011 112 -40.4200 113 -39.9628 114 -39.6444 115 -39.9289
116 -41.1111 117 -40.5356
E-fermi : -2.2701 XC(G=0): -6.1321 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1689 2.00000
2 -21.6508 2.00000
3 -21.5894 2.00000
4 -21.4954 2.00000
5 -21.4906 2.00000
6 -21.4041 2.00000
7 -21.3483 2.00000
8 -21.3152 2.00000
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10 -21.2842 2.00000
11 -21.2400 2.00000
12 -21.2200 2.00000
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27 -20.4234 2.00000
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94 -8.8700 2.00000
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99 -8.6671 2.00000
100 -8.5869 2.00000
101 -8.5336 2.00000
102 -8.4866 2.00000
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104 -8.4073 2.00000
105 -8.2646 2.00000
106 -8.2371 2.00000
107 -8.1877 2.00000
108 -8.0731 2.00000
109 -7.9966 2.00000
110 -7.9885 2.00000
111 -7.9653 2.00000
112 -7.9576 2.00000
113 -7.8689 2.00000
114 -7.8556 2.00000
115 -7.8458 2.00000
116 -7.8040 2.00000
117 -7.7833 2.00000
118 -7.7682 2.00000
119 -7.7182 2.00000
120 -7.6962 2.00000
121 -7.6648 2.00000
122 -7.6197 2.00000
123 -7.6110 2.00000
124 -7.5707 2.00000
125 -7.5355 2.00000
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127 -7.4833 2.00000
128 -7.4719 2.00000
129 -7.4401 2.00000
130 -7.4063 2.00000
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135 -7.2896 2.00000
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148 -5.5421 2.00000
149 -5.4729 2.00000
150 -5.4470 2.00000
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152 -5.3745 2.00000
153 -5.3519 2.00000
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155 -5.3029 2.00000
156 -5.2671 2.00000
157 -5.2449 2.00000
158 -5.2401 2.00000
159 -5.2148 2.00000
160 -5.2016 2.00000
161 -5.1843 2.00000
162 -5.1467 2.00000
163 -5.1153 2.00000
164 -5.0904 2.00000
165 -5.0793 2.00000
166 -5.0623 2.00000
167 -5.0301 2.00000
168 -4.9643 2.00000
169 -4.9302 2.00000
170 -4.9241 2.00000
171 -4.8968 2.00000
172 -4.8741 2.00000
173 -4.8535 2.00000
174 -4.8178 2.00000
175 -4.7971 2.00000
176 -4.7816 2.00000
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179 -4.6925 2.00000
180 -4.6721 2.00000
181 -4.6394 2.00000
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184 -4.5992 2.00000
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186 -4.5490 2.00000
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191 -4.4749 2.00000
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196 -4.3621 2.00000
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203 -4.1493 2.00000
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206 -4.0948 2.00000
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214 -3.9429 2.00000
215 -3.8536 2.00000
216 -3.8433 2.00000
217 -3.8318 2.00000
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219 -3.7581 2.00000
220 -3.7439 2.00000
221 -3.7293 2.00000
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224 -3.6747 2.00000
225 -3.6285 2.00000
226 -3.6060 2.00000
227 -3.5850 2.00000
228 -3.5754 2.00000
229 -3.5564 2.00000
230 -3.5347 2.00000
231 -3.5238 2.00000
232 -3.5173 2.00000
233 -3.4903 2.00000
234 -3.4743 2.00000
235 -3.4394 2.00000
236 -3.3995 2.00000
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238 -3.3785 2.00000
239 -3.3584 2.00000
240 -3.3358 2.00000
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242 -3.3232 2.00000
243 -3.2768 2.00000
244 -3.2600 2.00000
245 -3.2482 2.00000
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247 -3.1680 2.00000
248 -3.1344 2.00000
249 -3.1277 2.00000
250 -3.1205 2.00000
251 -3.0911 2.00000
252 -3.0841 2.00000
253 -3.0492 2.00000
254 -3.0366 2.00000
255 -2.9986 2.00000
256 -2.9775 2.00001
257 -2.9636 2.00001
258 -2.9300 2.00003
259 -2.9256 2.00004
260 -2.9109 2.00006
261 -2.9102 2.00006
262 -2.8776 2.00015
263 -2.8510 2.00032
264 -2.8420 2.00040
265 -2.8207 2.00070
266 -2.8033 2.00107
267 -2.7416 2.00428
268 -2.7179 2.00686
269 -2.6677 2.01664
270 -2.6407 2.02497
271 -2.6265 2.03027
272 -2.5726 2.05419
273 -2.5177 2.07087
274 -2.5050 2.07008
275 -2.4650 2.04448
276 -2.4634 2.04248
277 -2.4239 1.96319
278 -2.4033 1.89470
279 -2.3699 1.73862
280 -2.3622 1.69491
281 2.7044 -0.00000
282 3.1253 0.00000
283 3.6268 0.00000
284 4.0183 0.00000
285 4.3751 0.00000
286 4.3876 0.00000
287 4.4774 0.00000
288 4.5690 0.00000
289 4.6724 0.00000
290 4.8561 0.00000
291 4.9516 0.00000
292 5.0077 0.00000
293 5.1062 0.00000
294 5.2198 0.00000
295 5.3044 0.00000
296 5.3590 0.00000
297 5.4148 0.00000
298 5.4638 0.00000
299 5.5193 0.00000
300 5.5707 0.00000
301 5.5744 0.00000
302 5.7159 0.00000
303 5.7789 0.00000
304 5.8345 0.00000
305 5.8926 0.00000
306 5.9677 0.00000
307 6.0306 0.00000
308 6.1269 0.00000
309 6.1566 0.00000
310 6.2105 0.00000
311 6.2355 0.00000
312 6.2921 0.00000
313 6.3257 0.00000
314 6.3372 0.00000
315 6.4336 0.00000
316 6.4468 0.00000
317 6.4772 0.00000
318 6.5021 0.00000
319 6.5512 0.00000
320 6.5817 0.00000
321 6.6235 0.00000
322 6.6395 0.00000
323 6.6428 0.00000
324 6.6965 0.00000
325 6.7432 0.00000
326 6.7870 0.00000
327 6.8150 0.00000
328 6.8385 0.00000
329 6.8662 0.00000
330 6.8997 0.00000
331 6.9272 0.00000
332 6.9547 0.00000
333 6.9732 0.00000
334 7.0055 0.00000
335 7.0473 0.00000
336 7.0955 0.00000
337 7.1303 0.00000
338 7.1404 0.00000
339 7.1942 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1503 2.00000
2 -21.6820 2.00000
3 -21.5601 2.00000
4 -21.4944 2.00000
5 -21.4695 2.00000
6 -21.4276 2.00000
7 -21.3879 2.00000
8 -21.3412 2.00000
9 -21.2869 2.00000
10 -21.2278 2.00000
11 -21.2015 2.00000
12 -21.1985 2.00000
13 -21.1601 2.00000
14 -21.1247 2.00000
15 -21.1090 2.00000
16 -21.0866 2.00000
17 -21.0357 2.00000
18 -20.9700 2.00000
19 -20.8822 2.00000
20 -20.7413 2.00000
21 -20.7146 2.00000
22 -20.7075 2.00000
23 -20.6822 2.00000
24 -20.6106 2.00000
25 -20.4677 2.00000
26 -20.4505 2.00000
27 -20.4316 2.00000
28 -20.4060 2.00000
29 -20.3923 2.00000
30 -20.3657 2.00000
31 -20.2850 2.00000
32 -20.2383 2.00000
33 -20.2172 2.00000
34 -20.1447 2.00000
35 -20.1415 2.00000
36 -20.1192 2.00000
37 -20.1056 2.00000
38 -20.0537 2.00000
39 -20.0081 2.00000
40 -19.9795 2.00000
41 -19.9464 2.00000
42 -19.9261 2.00000
43 -19.8827 2.00000
44 -19.8532 2.00000
45 -19.8296 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 57529.30081 57717.52680-69103.65122 9.03077 308.73732 -234.77738
Hartree 67686.93214 67453.88638-56974.46293 30.58701 290.98682 -113.45326
E(xc) -2611.06298 -2608.87928 -2610.75848 0.91805 -0.09207 -0.45992
Local ************************118187.70180 -15.72892 -600.47327 307.61751
n-local -803.77007 -795.76836 -778.67049 -9.70151 -0.55840 -3.15418
augment 337.51033 330.66131 328.87099 -0.40419 0.22411 2.80503
Kinetic 10565.67979 10456.17155 10425.79899 -8.59508 2.22079 41.79735
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2909058 -27.5497103 -41.5741327 6.1061267 1.0453015 0.3751536
in kB -11.7333887 -19.8424484 -29.9434214 4.3978867 0.7528696 0.2702012
external PRESSURE = -20.5064195 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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-.126E+02 0.113E+03 -.336E+03 0.234E+01 -.128E+03 0.317E+03 0.102E+02 0.151E+02 0.191E+02 -.256E-03 -.242E-03 -.618E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.169E+02 0.491E-04 -.481E-03 0.656E-03
-.770E+02 -.458E+02 0.116E+03 0.951E+02 0.572E+02 -.130E+03 -.181E+02 -.114E+02 0.136E+02 -.342E-03 -.110E-03 -.201E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.181E-03 -.447E-04 0.338E-03
-.653E+02 -.106E+03 -.482E+03 0.735E+02 0.130E+03 0.477E+03 -.814E+01 -.243E+02 0.533E+01 0.671E-04 0.430E-04 -.485E-03
-.954E-01 0.700E+02 0.697E+03 0.515E+00 -.868E+02 -.700E+03 -.320E+00 0.168E+02 0.341E+01 0.452E-03 -.417E-03 0.431E-03
0.674E+01 0.602E+02 -.124E+03 -.109E+02 -.759E+02 0.110E+03 0.533E+01 0.154E+02 0.122E+02 -.390E-03 -.134E-03 -.220E-03
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.127E-03 -.229E-03 0.995E-03
-.967E+00 -.147E+03 -.321E+03 -.632E+01 0.168E+03 0.335E+03 0.717E+01 -.211E+02 -.140E+02 -.185E-03 -.218E-04 -.460E-03
-.306E+02 0.588E+02 0.147E+03 0.358E+02 -.740E+02 -.136E+03 -.529E+01 0.152E+02 -.119E+02 -.617E-03 -.850E-04 0.215E-03
0.242E+02 0.222E+03 -.889E+03 -.307E+02 -.247E+03 0.903E+03 0.634E+01 0.247E+02 -.142E+02 0.931E-04 -.268E-03 -.501E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 -.784E-04 -.198E-04 0.289E-04
0.800E+02 0.116E+03 -.992E+03 -.924E+02 -.118E+03 0.102E+04 0.126E+02 0.227E+01 -.289E+02 -.290E-04 0.892E-04 -.187E-03
0.712E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.318E-03 -.951E-04 0.117E-02
0.452E+02 -.571E+02 -.112E+03 -.563E+02 0.693E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.335E-04 0.409E-04 -.301E-03
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.125E-03 0.264E-03 0.471E-03
0.901E+01 0.402E+01 -.491E+03 -.999E+01 -.186E+02 0.481E+03 0.986E+00 0.145E+02 0.108E+02 -.851E-04 0.177E-03 -.498E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.580E-04 0.667E-03 0.808E-03
-.601E+02 -.361E+02 0.814E+02 0.751E+02 0.481E+02 -.944E+02 -.151E+02 -.119E+02 0.129E+02 -.311E-03 0.202E-03 -.232E-03
-.508E+02 0.348E+02 0.360E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.128E-03 0.658E-04 0.781E-04
-.110E+03 0.606E+02 -.642E+03 0.129E+03 -.683E+02 0.650E+03 -.191E+02 0.770E+01 -.748E+01 -.201E-03 0.193E-04 -.391E-03
0.441E+01 0.491E+02 0.702E+03 -.447E+01 -.642E+02 -.706E+03 0.164E+00 0.151E+02 0.359E+01 0.523E-03 0.421E-03 0.187E-03
0.464E+02 0.646E+02 -.178E+03 -.600E+02 -.779E+02 0.162E+03 0.129E+02 0.135E+02 0.175E+02 -.419E-03 0.128E-03 -.140E-03
0.126E+01 -.920E+02 0.656E+03 -.344E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.417E+01 0.231E-04 0.134E-03 0.739E-03
0.292E+02 0.177E+02 -.388E+03 -.395E+02 -.111E+02 0.400E+03 0.102E+02 -.658E+01 -.122E+02 -.608E-04 0.129E-03 -.435E-03
-.358E+02 0.231E+02 0.128E+03 0.455E+02 -.305E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.541E-03 0.328E-04 0.164E-03
0.891E+02 -.107E+03 -.649E+03 -.106E+03 0.104E+03 0.629E+03 0.169E+02 0.280E+01 0.208E+02 -.332E-03 0.472E-03 -.116E-02
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.166E-03 0.202E-03 0.869E-04
0.245E+02 -.117E+03 -.870E+03 0.778E+00 0.935E+02 0.872E+03 -.246E+02 0.226E+02 -.192E+01 -.368E-03 -.279E-04 -.673E-03
0.828E+02 0.906E+02 -.921E+03 -.874E+02 -.948E+02 0.936E+03 0.435E+01 0.483E+01 -.144E+02 -.884E-03 -.539E-03 -.694E-03
0.182E+02 -.256E+02 -.511E+03 -.391E+02 0.525E+02 0.504E+03 0.209E+02 -.270E+02 0.634E+01 0.108E-04 0.207E-03 -.693E-03
-.744E+02 -.167E+03 -.946E+03 0.102E+03 0.161E+03 0.972E+03 -.275E+02 0.649E+01 -.262E+02 0.490E-04 0.487E-03 -.614E-03
-.120E+03 0.600E+01 -.921E+03 0.143E+03 0.248E+02 0.931E+03 -.228E+02 -.308E+02 -.107E+02 0.283E-03 0.630E-04 -.639E-04
0.740E+02 -.144E+03 -.680E+03 -.851E+02 0.167E+03 0.653E+03 0.112E+02 -.223E+02 0.271E+02 0.157E-03 -.282E-03 -.135E-03
-.108E+03 0.107E+03 -.919E+03 0.103E+03 -.143E+03 0.927E+03 0.442E+01 0.370E+02 -.756E+01 0.426E-03 -.334E-03 0.190E-03
0.144E+03 -.139E+03 -.838E+03 -.173E+03 0.164E+03 0.822E+03 0.278E+02 -.237E+02 0.153E+02 -.823E-03 0.358E-04 -.277E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 -.389E-04 -.317E-03 -.751E-05
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.523E-04 -.140E-03 0.537E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 -.216E-04 -.549E-04 0.936E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.727E-04 0.153E-03 0.587E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 -.285E-04 0.178E-04 0.101E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.854E-04 -.109E-03 -.147E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.331E+00 0.468E-04 0.277E-03 0.204E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.769E-04 0.134E-03 0.276E-04
-.268E+02 0.391E+02 -.274E+02 0.321E+02 -.425E+02 0.226E+02 -.526E+01 0.333E+01 0.476E+01 0.211E-04 -.107E-04 -.118E-03
0.449E+02 0.542E+02 -.944E+02 -.506E+02 -.588E+02 0.910E+02 0.573E+01 0.461E+01 0.340E+01 -.831E-04 -.413E-04 -.718E-04
0.488E+02 -.742E+02 -.146E+03 -.539E+02 0.809E+02 0.145E+03 0.502E+01 -.660E+01 0.548E+00 -.358E-04 0.119E-03 -.906E-04
-.257E+02 0.742E+02 -.159E+03 0.279E+02 -.821E+02 0.160E+03 -.216E+01 0.783E+01 -.246E+00 0.163E-04 -.263E-05 0.196E-04
0.243E+02 -.491E+01 -.191E+03 -.288E+02 0.241E+01 0.197E+03 0.444E+01 0.255E+01 -.619E+01 0.161E-03 0.542E-04 -.220E-03
-.766E+02 -.512E+02 -.164E+03 0.827E+02 0.565E+02 0.166E+03 -.620E+01 -.528E+01 -.148E+01 0.673E-03 0.481E-03 0.139E-03
-.459E+01 0.368E+00 -.198E+03 0.698E+01 -.194E+01 0.208E+03 -.198E+01 0.130E+01 -.883E+01 -.117E-03 -.127E-04 0.167E-03
0.322E+02 -.812E+02 -.202E+03 -.343E+02 0.874E+02 0.208E+03 0.195E+01 -.589E+01 -.620E+01 -.770E-04 -.197E-04 -.115E-03
-----------------------------------------------------------------------------------------------
-.890E+02 -.870E+02 0.446E+02 -.426E-12 -.341E-12 -.227E-12 0.890E+02 0.870E+02 -.446E+02 -.580E-03 0.117E-02 -.209E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.035345 0.035516 0.021253
3.58065 1.22216 7.20237 -0.062697 -0.053677 0.024262
2.96562 0.87000 14.28067 -0.042685 0.081889 -0.201144
0.91763 3.88766 3.51309 -0.031031 -0.002849 0.102575
0.84938 3.73618 10.84339 -0.188229 0.298174 -0.595381
3.36384 3.62790 5.36278 0.019089 0.006236 0.070221
3.31882 3.41864 12.58426 0.020732 0.191539 0.314262
1.19462 6.16473 8.95528 -0.042970 -0.140470 0.110794
3.63807 6.09720 7.19090 0.015187 0.015544 0.108095
3.11313 5.83586 14.42236 -0.586395 -0.041172 -1.051058
1.04515 8.74535 3.44062 0.014871 -0.001244 0.110953
0.79931 8.55019 10.86674 0.268825 -0.078351 -0.042799
3.44327 8.50887 5.35962 -0.005754 -0.042492 0.101137
3.30722 8.19752 12.61877 0.047911 -0.248397 0.179587
6.02722 1.70194 9.06670 0.059900 -0.089831 -0.229434
8.41137 0.97806 7.22696 0.071333 0.002319 0.003362
7.91721 1.18882 14.44535 0.065984 0.023714 -0.018667
5.75312 3.60997 3.48643 0.011009 0.021561 0.103688
5.78579 4.15253 10.80634 -0.157490 0.875275 -0.291427
8.19149 3.40094 5.38287 0.026253 0.007901 0.093175
8.10224 3.44743 12.56143 0.079692 -0.013234 0.021374
6.09912 6.62892 9.02959 -0.054600 -0.061093 0.109945
8.47371 5.90592 7.15372 0.002492 0.033548 0.082244
7.95283 6.40587 15.29525 -0.228758 -0.149802 0.090528
5.82431 8.48726 3.46446 -0.003386 0.021829 0.104016
5.68854 9.02657 10.85883 0.396672 -0.651771 0.557803
8.28989 8.29991 5.31138 0.008304 -0.008602 0.133441
8.13343 8.34705 12.77052 0.011739 -0.016699 0.049279
9.39641 3.78816 15.23815 0.025314 0.032959 0.085762
5.31290 2.10174 15.30550 -0.091120 0.295243 0.132893
6.02681 4.75474 16.92051 2.252904 -1.679470 -1.217670
0.63546 0.18203 2.42785 -0.011563 -0.006630 -0.037830
0.73207 0.31376 10.27931 -0.123685 0.007098 -0.079445
2.87554 2.37976 6.29488 -0.005697 0.042311 -0.021576
2.99825 1.83829 12.95165 -0.000746 -0.011475 0.074189
1.44258 2.65182 2.52740 0.009357 0.001940 -0.049676
1.45982 2.72874 9.72879 -0.021801 -0.079625 -0.034675
4.01271 4.80434 6.28263 0.008704 -0.109360 -0.059360
3.44723 4.31178 13.96100 0.008858 0.037971 0.024389
4.47080 3.04400 4.31939 0.060021 -0.024047 -0.055026
4.30768 3.68722 11.26732 -0.491545 -0.657144 1.362631
2.10813 4.27747 4.56105 -0.071489 0.018412 -0.059312
1.86562 3.95520 12.05739 -0.016186 -0.008457 0.004239
2.54297 0.71836 8.35384 0.043547 -0.001275 -0.026083
1.47133 0.73817 14.91933 -0.089234 -0.033763 0.006999
0.07447 1.44374 7.88135 -0.019805 0.026308 -0.038599
8.72948 2.25631 15.40505 -0.017825 -0.027716 -0.008657
0.43282 5.10407 2.57692 0.005580 0.000225 -0.025969
0.62879 5.16990 10.11027 -0.208506 0.091259 -0.304172
2.94232 7.26556 6.29074 -0.022085 0.083587 -0.067990
3.64766 6.69883 13.12624 -0.028531 0.182846 0.138557
1.55355 7.46494 2.50534 0.003195 -0.017266 -0.042120
1.34154 7.61766 9.66182 -0.033158 0.085810 0.053924
4.04763 9.70253 6.29233 0.018127 -0.063305 -0.044144
3.62207 9.18987 13.87382 0.021062 -0.077722 -0.060090
4.58206 7.92083 4.35471 0.065958 0.005698 -0.047025
4.22387 8.51366 11.33720 0.442601 0.278663 -0.520394
2.21342 9.14452 4.50882 -0.070798 0.019871 -0.060127
1.76184 8.45870 12.17931 -0.075851 0.018799 -0.038049
2.63791 5.65983 8.40368 0.027753 0.019283 -0.055705
0.21787 6.29261 7.66720 0.002216 0.043209 -0.053014
9.11208 5.32153 15.85993 -0.053482 0.027556 -0.004302
5.37499 9.65934 2.45523 0.033268 -0.019142 -0.035291
5.54627 0.81586 10.35004 0.080985 -0.055510 0.247587
7.90330 1.93310 6.01566 -0.024179 0.064173 -0.030917
7.61131 1.95095 13.02003 -0.008149 -0.032119 0.027023
6.27660 2.34148 2.54339 -0.001840 -0.012336 -0.043229
6.35765 3.19769 9.61702 0.052558 -0.044702 0.196830
8.50401 4.36893 6.64983 -0.004813 -0.110584 -0.088881
8.90796 4.19333 13.73569 -0.008856 0.010564 -0.017690
9.43985 3.24281 4.36181 0.099885 -0.018979 -0.080320
9.16057 3.21527 11.41894 1.162868 -0.277641 -1.783878
6.91752 3.98328 4.56456 -0.076025 0.020108 -0.058978
6.81946 4.25999 12.05957 -0.116592 0.049967 -0.058393
7.33201 0.98390 8.43668 -0.104747 0.031516 0.067219
6.51125 0.93037 15.26259 -0.079745 0.048338 0.052286
4.89063 1.84584 7.92346 0.039181 0.016514 0.053161
3.84402 1.43531 15.53987 0.196971 0.064448 0.105057
5.33828 4.79881 2.48351 0.017446 0.011667 -0.056079
5.66636 5.67604 10.26968 -0.178344 0.013990 -0.303150
7.98832 6.81285 5.89714 -0.020759 0.073555 -0.067383
8.02711 7.00920 13.74573 -0.001979 -0.012696 0.030108
6.31671 7.20436 2.52549 0.009235 -0.004324 -0.038845
6.25662 8.12866 9.63391 -0.013934 0.115097 -0.051721
8.60621 9.23844 6.60336 0.004878 -0.077226 -0.063608
8.62792 9.53520 13.90129 -0.012099 0.038616 0.017993
9.53717 8.16664 4.29089 0.098550 -0.004617 -0.078468
9.06503 8.10797 11.39279 -0.798692 0.200507 1.791344
7.01990 8.89665 4.49628 -0.085628 0.052273 -0.081979
6.69811 8.85581 12.17105 -0.076474 0.026231 -0.035449
7.50172 6.09504 8.43550 -0.004473 -0.015945 -0.023402
6.56454 5.55088 15.53915 -0.400578 0.098176 0.636323
5.00684 6.67406 7.83667 -0.029985 0.015125 -0.078904
3.87153 6.04649 15.82934 0.665091 -0.483679 0.069301
5.51719 3.25107 16.42152 -0.277889 0.645565 0.185667
5.31027 2.70542 13.77009 -0.050186 -0.033431 0.063814
8.10272 7.62546 16.38513 0.046382 -0.032493 0.026838
1.18006 3.55434 15.74079 -0.058687 0.051683 -0.024249
1.55787 6.34225 14.56290 0.102577 -0.060976 0.048195
7.39166 4.20795 17.78034 -0.542161 0.326817 -0.166048
5.15268 5.57488 17.99843 -1.048744 0.706789 -0.910975
0.94317 1.12583 2.52410 -0.001023 -0.008529 0.007900
1.88421 2.93589 1.71068 0.006176 -0.011908 0.024981
0.87289 5.99837 2.57787 -0.001647 -0.012138 0.013842
1.98471 7.71363 1.67129 0.000652 -0.008613 0.039744
5.71013 0.85173 2.54231 0.000972 -0.018425 -0.009843
6.65283 2.60701 1.68821 0.002136 -0.006331 0.030545
5.71277 5.72099 2.54868 0.005241 -0.010836 0.011283
6.70632 7.45709 1.67235 0.008215 -0.010996 0.036526
5.98213 2.27378 13.19787 0.023330 -0.014900 -0.019993
0.79264 0.18118 14.48655 0.012746 0.017851 0.009158
7.50477 8.38547 16.29377 -0.007445 0.037326 -0.015438
1.41968 2.60428 15.75660 0.014064 -0.040710 -0.005711
1.03771 6.01614 15.32554 -0.032245 0.043744 -0.012559
8.10094 4.85128 17.94632 -0.051283 0.070814 -0.022921
5.37757 5.42318 18.90423 0.415847 -0.278009 1.270552
3.63551 6.70122 16.48730 -0.202788 0.329186 0.266366
-----------------------------------------------------------------------------------
total drift: -0.026315 -0.000864 0.003345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3794295877 eV
energy without entropy= -846.5229648884 energy(sigma->0) = -846.42727469
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.504 2.123
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 0.606 0.925 0.469 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.987 0.503 2.119
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.525 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.036 0.561 2.234
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.929 0.454 1.999
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.599 0.893 0.433 1.925
29 0.621 0.946 0.465 2.032
30 0.624 0.968 0.489 2.081
31 0.613 0.920 0.445 1.979
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.973 0.005 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.989 0.006 4.231
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.247
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 1.236 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.983 0.006 4.228
52 1.238 2.971 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
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 1.242 2.948 0.006 4.197
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 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.237 2.960 0.006 4.203
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.954 0.006 4.199
93 1.230 3.008 0.005 4.243
94 1.237 2.993 0.010 4.240
95 1.227 2.989 0.004 4.220
96 1.247 2.976 0.011 4.234
97 1.243 2.955 0.011 4.209
98 1.247 2.954 0.011 4.212
99 1.245 2.957 0.010 4.212
100 1.247 2.933 0.010 4.191
101 1.243 2.982 0.012 4.237
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 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 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.161 0.007 0.001 0.168
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.25 16.07 363.45
total amount of memory used by VASP MPI-rank0 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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): 1046.142
User time (sec): 844.697
System time (sec): 201.446
Elapsed time (sec): 1046.254
Maximum memory used (kb): 943072.
Average memory used (kb): N/A
Minor page faults: 325949
Major page faults: 0
Voluntary context switches: 24370