iterations/neb0_image09_iter15_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 00:18:15
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 0.609- 55 1.62 45 1.63 35 1.64 78 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 1.64 35 1.66 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 0.318 0.599 0.615- 39 1.62 99 1.63 51 1.63 94 1.64
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 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 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 0.813 0.122 0.617- 66 1.64 47 1.65 76 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 0.832 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 0.815 0.657 0.653- 97 1.64 92 1.65 82 1.67 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 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.217 0.653- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.622 0.485 0.722- 95 1.64 101 1.65 100 1.66 92 1.66
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 1.66
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 0.443 0.596- 10 1.62 7 1.64
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 0.688 0.560- 14 1.61 10 1.63
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- 12 1.63 14 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 0.096 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 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 1.67
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 0.519- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.570 0.664- 24 1.65 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.620 0.676- 117 0.96 10 1.64
95 0.565 0.336 0.701- 30 1.62 31 1.64
96 0.545 0.277 0.588- 110 0.98 30 1.65
97 0.832 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.63
100 0.757 0.433 0.759- 115 0.98 31 1.66
101 0.527 0.573 0.767- 116 1.00 31 1.65
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 0.107 0.617 0.654- 99 0.98
115 0.831 0.499 0.766- 100 0.98
116 0.552 0.556 0.808- 101 1.00
117 0.373 0.687 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
0.304251950 0.089406890 0.609417370
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340805890 0.351372540 0.537474820
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318398420 0.598972260 0.614818870
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339532280 0.840677700 0.538771990
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812645690 0.122078270 0.616604180
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831613860 0.353761630 0.536198730
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.815435160 0.656963110 0.652975140
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834718240 0.856581550 0.545140470
0.964294800 0.388812300 0.650531600
0.545042670 0.216574570 0.653492330
0.622351740 0.485301480 0.721654930
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307620090 0.188694440 0.552880780
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353841730 0.442724960 0.596001650
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191478700 0.405888250 0.514686620
0.260968990 0.073721060 0.356579720
0.150821180 0.075643830 0.636833430
0.007642540 0.148162020 0.336411780
0.895823010 0.231514180 0.657558720
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374308640 0.687845660 0.560495740
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371792240 0.942974350 0.592132550
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180698400 0.868062470 0.519843970
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.934893470 0.546098650 0.677001260
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781122510 0.200146300 0.555779810
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914223940 0.430352370 0.586269430
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699619240 0.437275490 0.514703150
0.752439570 0.100971920 0.360115750
0.667994500 0.095666680 0.651526820
0.501895550 0.189427200 0.338209490
0.394869170 0.147409900 0.663381120
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823870950 0.719249720 0.586744240
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885418480 0.978647090 0.593393240
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687241340 0.908859840 0.519484230
0.769855280 0.625497020 0.360065400
0.672327990 0.570233730 0.663858040
0.513820880 0.684917630 0.334504850
0.398502900 0.619810690 0.675764410
0.565047160 0.335532070 0.701032310
0.544765020 0.277486820 0.587750540
0.831645210 0.782470860 0.699417460
0.121000600 0.364875020 0.671872530
0.160027330 0.650676070 0.621682300
0.756907920 0.432926360 0.759014790
0.527162940 0.572663860 0.766981770
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
0.613991520 0.233246330 0.563289380
0.081357970 0.018581990 0.618364400
0.770143790 0.860592630 0.695473390
0.145761560 0.267208260 0.672582540
0.106510070 0.617482740 0.654226990
0.830687360 0.498578570 0.766063720
0.552202300 0.556486470 0.807743030
0.372707540 0.687404420 0.703779450
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
0.30425195 0.08940689 0.60941737
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34080589 0.35137254 0.53747482
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31839842 0.59897226 0.61481887
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33953228 0.84067770 0.53877199
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81264569 0.12207827 0.61660418
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83161386 0.35376163 0.53619873
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81543516 0.65696311 0.65297514
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83471824 0.85658155 0.54514047
0.96429480 0.38881230 0.65053160
0.54504267 0.21657457 0.65349233
0.62235174 0.48530148 0.72165493
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30762009 0.18869444 0.55288078
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35384173 0.44272496 0.59600165
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19147870 0.40588825 0.51468662
0.26096899 0.07372106 0.35657972
0.15082118 0.07564383 0.63683343
0.00764254 0.14816202 0.33641178
0.89582301 0.23151418 0.65755872
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37430864 0.68784566 0.56049574
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37179224 0.94297435 0.59213255
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18069840 0.86806247 0.51984397
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93489347 0.54609865 0.67700126
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78112251 0.20014630 0.55577981
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91422394 0.43035237 0.58626943
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69961924 0.43727549 0.51470315
0.75243957 0.10097192 0.36011575
0.66799450 0.09566668 0.65152682
0.50189555 0.18942720 0.33820949
0.39486917 0.14740990 0.66338112
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82387095 0.71924972 0.58674424
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88541848 0.97864709 0.59339324
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68724134 0.90885984 0.51948423
0.76985528 0.62549702 0.36006540
0.67232799 0.57023373 0.66385804
0.51382088 0.68491763 0.33450485
0.39850290 0.61981069 0.67576441
0.56504716 0.33553207 0.70103231
0.54476502 0.27748682 0.58775054
0.83164521 0.78247086 0.69941746
0.12100060 0.36487502 0.67187253
0.16002733 0.65067607 0.62168230
0.75690792 0.43292636 0.75901479
0.52716294 0.57266386 0.76698177
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
0.61399152 0.23324633 0.56328938
0.08135797 0.01858199 0.61836440
0.77014379 0.86059263 0.69547339
0.14576156 0.26720826 0.67258254
0.10651007 0.61748274 0.65422699
0.83068736 0.49857857 0.76606372
0.55220230 0.55648647 0.80774303
0.37270754 0.68740442 0.70377945
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96472836 0.87120935 14.27723513
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32092165 3.42388647 12.59178809
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10257609 5.83657737 14.40377974
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30851119 8.19183253 12.62217777
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91867965 1.18956973 14.44560542
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10351157 3.44716653 12.56189226
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.94586114 6.40165877 15.29769263
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13376164 8.34680473 12.77137649
9.39639711 3.78871147 15.24044615
5.31107019 2.11037191 15.30980919
6.06439451 4.72893292 16.90670077
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99754860 1.83869901 12.95271399
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44794705 4.31405368 13.96293594
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86582973 3.95510499 12.05791343
2.54296535 0.71836160 8.35383557
1.46964984 0.73709769 14.91952981
0.07447136 1.44373813 7.88134753
8.72918607 2.25594825 15.40507527
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64738317 6.70258822 13.13111484
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62286256 9.18864382 13.87229190
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76078303 8.45867849 12.17873818
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.10990114 5.32136000 15.86056888
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61150770 1.95028959 13.02063154
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90849062 4.19349121 13.73493260
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81731375 4.26095230 12.05830069
7.33201195 0.98390270 8.43667655
6.50915217 0.93220674 15.26376185
4.89063085 1.84583925 7.92346370
3.84773155 1.43640924 15.54148060
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02806218 7.00859943 13.74605630
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62780100 9.53625041 13.90182694
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69669953 8.85622112 12.17031031
7.50171620 6.09504312 8.43549697
6.55137908 5.55653994 15.55265373
5.00683508 6.67405656 7.83667258
3.88313978 6.03963370 15.83159235
5.50600034 3.26953186 16.42356063
5.30836468 2.70392037 13.76963157
8.10381705 7.62464645 16.38572844
1.17906857 3.55545895 15.74041463
1.55935751 6.34039584 14.56457399
7.37555298 4.21857299 17.78195562
5.13684438 5.58021990 17.96860347
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
5.98292985 2.27282688 13.19656334
0.79277809 0.18106886 14.48684329
7.50452754 8.38588998 16.29332803
1.42034728 2.60376279 15.75704852
1.03786821 6.01694941 15.32702057
8.09448346 4.85830913 17.94709569
5.38083592 5.42258224 18.92354523
3.63178154 6.69828864 16.48791975
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
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) : 0.4234812E+04 (-0.2386023E+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 = 46156.06163392
-Hartree energ DENC = -76265.83696539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75091118
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01436202
eigenvalues EBANDS = -1928.23800673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.81185141 eV
energy without entropy = 4234.79748939 energy(sigma->0) = 4234.80706407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4661376E+04 (-0.4560728E+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 = 46156.06163392
-Hartree energ DENC = -76265.83696539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75091118
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01694200
eigenvalues EBANDS = -6589.61652299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.56408487 eV
energy without entropy = -426.58102687 energy(sigma->0) = -426.56973221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161449E+03 (-0.5139198E+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 = 46156.06163392
-Hartree energ DENC = -76265.83696539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75091118
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15478480
eigenvalues EBANDS = -7105.89930136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.70902044 eV
energy without entropy = -942.86380524 energy(sigma->0) = -942.76061537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1237677E+02 (-0.1233099E+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 = 46156.06163392
-Hartree energ DENC = -76265.83696539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75091118
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16304359
eigenvalues EBANDS = -7118.28432521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.08578551 eV
energy without entropy = -955.24882910 energy(sigma->0) = -955.14013337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4077937E+00 (-0.4072620E+00)
number of electron 560.0000448 magnetization
augmentation part 51.8702092 magnetization
Broyden mixing:
rms(total) = 0.81177E+01 rms(broyden)= 0.81121E+01
rms(prec ) = 0.84304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -76265.83696539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75091118
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16195431
eigenvalues EBANDS = -7118.69102967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.49357925 eV
energy without entropy = -955.65553356 energy(sigma->0) = -955.54756402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1079047E+03 (-0.4707832E+02)
number of electron 560.0000375 magnetization
augmentation part 42.2317161 magnetization
Broyden mixing:
rms(total) = 0.37610E+01 rms(broyden)= 0.37586E+01
rms(prec ) = 0.37947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -77592.67992932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.55086902
PAW double counting = 45865.28050293 -45468.62301299
entropy T*S EENTRO = 0.08433371
eigenvalues EBANDS = -5743.98043281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58886455 eV
energy without entropy = -847.67319825 energy(sigma->0) = -847.61697578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6166126E+00 (-0.1465700E+01)
number of electron 560.0000374 magnetization
augmentation part 41.5495637 magnetization
Broyden mixing:
rms(total) = 0.14776E+01 rms(broyden)= 0.14774E+01
rms(prec ) = 0.15064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
1.2810 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -77811.69808129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.64805883
PAW double counting = 65416.34263661 -65019.35393365
entropy T*S EENTRO = 0.12223495
eigenvalues EBANDS = -5535.81197229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97225193 eV
energy without entropy = -847.09448688 energy(sigma->0) = -847.01299691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2856515E+00 (-0.1788067E+00)
number of electron 560.0000378 magnetization
augmentation part 41.7625438 magnetization
Broyden mixing:
rms(total) = 0.59578E+00 rms(broyden)= 0.59570E+00
rms(prec ) = 0.61575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
1.0857 1.0857 2.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -77919.82460674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.72643424
PAW double counting = 75810.45171603 -75413.47555998
entropy T*S EENTRO = 0.03618976
eigenvalues EBANDS = -5431.37957864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68660041 eV
energy without entropy = -846.72279017 energy(sigma->0) = -846.69866367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.1153034E+00 (-0.6792737E-01)
number of electron 560.0000377 magnetization
augmentation part 41.6896942 magnetization
Broyden mixing:
rms(total) = 0.15125E+00 rms(broyden)= 0.15086E+00
rms(prec ) = 0.16881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
2.4981 1.1227 1.1227 0.7555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78043.89919286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.91040562
PAW double counting = 82511.07595044 -82114.63468846
entropy T*S EENTRO = 0.10584862
eigenvalues EBANDS = -5311.90842531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57129705 eV
energy without entropy = -846.67714566 energy(sigma->0) = -846.60657992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.2840245E-01 (-0.1862250E-01)
number of electron 560.0000376 magnetization
augmentation part 41.6625418 magnetization
Broyden mixing:
rms(total) = 0.13062E+00 rms(broyden)= 0.13008E+00
rms(prec ) = 0.15114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
2.5310 1.1379 1.1379 0.6228 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78069.95247300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84586958
PAW double counting = 83031.96132077 -82635.54967683
entropy T*S EENTRO = 0.12423255
eigenvalues EBANDS = -5286.75097257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54289460 eV
energy without entropy = -846.66712715 energy(sigma->0) = -846.58430545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.1582502E-01 (-0.1164828E-01)
number of electron 560.0000377 magnetization
augmentation part 41.6608999 magnetization
Broyden mixing:
rms(total) = 0.99486E-01 rms(broyden)= 0.98864E-01
rms(prec ) = 0.11865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
2.5489 1.2289 1.0979 0.7466 0.7466 0.3193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78081.32624598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98976334
PAW double counting = 82990.05380891 -82593.61861912
entropy T*S EENTRO = 0.13067794
eigenvalues EBANDS = -5275.53525957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52706958 eV
energy without entropy = -846.65774752 energy(sigma->0) = -846.57062889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.8670086E-02 (-0.5976626E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6592249 magnetization
Broyden mixing:
rms(total) = 0.74919E-01 rms(broyden)= 0.74379E-01
rms(prec ) = 0.87589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
2.5564 1.5837 0.9717 0.9004 0.9004 0.4206 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78089.21134858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10508669
PAW double counting = 82870.11266354 -82473.64605456
entropy T*S EENTRO = 0.13356304
eigenvalues EBANDS = -5267.79111453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51839949 eV
energy without entropy = -846.65196253 energy(sigma->0) = -846.56292050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.7176380E-02 (-0.4139183E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6578826 magnetization
Broyden mixing:
rms(total) = 0.71876E-01 rms(broyden)= 0.71620E-01
rms(prec ) = 0.85381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
2.5467 1.7576 1.0142 1.0142 0.6511 0.6511 0.3384 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78103.82593351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23956943
PAW double counting = 82603.24111327 -82206.71564536
entropy T*S EENTRO = 0.13686391
eigenvalues EBANDS = -5253.36599576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51122311 eV
energy without entropy = -846.64808702 energy(sigma->0) = -846.55684441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) : 0.3738531E-02 (-0.4984954E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6570432 magnetization
Broyden mixing:
rms(total) = 0.42529E-01 rms(broyden)= 0.41961E-01
rms(prec ) = 0.55114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
2.5487 2.0362 1.0112 1.0112 0.7646 0.7646 0.4283 0.4283 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78110.61293405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28128745
PAW double counting = 82520.40117710 -82123.85812133
entropy T*S EENTRO = 0.14233898
eigenvalues EBANDS = -5246.64003765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50748458 eV
energy without entropy = -846.64982356 energy(sigma->0) = -846.55493091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.4359092E-02 (-0.1168877E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6578202 magnetization
Broyden mixing:
rms(total) = 0.23151E-01 rms(broyden)= 0.23041E-01
rms(prec ) = 0.32514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
2.5327 2.5327 1.0805 1.0805 0.8212 0.8212 0.4963 0.4754 0.4754 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78123.68350038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36148323
PAW double counting = 82375.22528584 -81978.63976050
entropy T*S EENTRO = 0.14313663
eigenvalues EBANDS = -5233.68857524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50312549 eV
energy without entropy = -846.64626212 energy(sigma->0) = -846.55083770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1124306E-02 (-0.9684312E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6586542 magnetization
Broyden mixing:
rms(total) = 0.15759E-01 rms(broyden)= 0.15650E-01
rms(prec ) = 0.23408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
2.6581 2.5397 1.1613 1.1613 0.9392 0.9392 0.5470 0.5470 0.4388 0.4388
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78136.00574387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43058265
PAW double counting = 82270.19647694 -81873.57843509
entropy T*S EENTRO = 0.14514311
eigenvalues EBANDS = -5221.46882983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50200118 eV
energy without entropy = -846.64714429 energy(sigma->0) = -846.55038222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1157156E-02 (-0.3437552E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6594352 magnetization
Broyden mixing:
rms(total) = 0.15192E-01 rms(broyden)= 0.15152E-01
rms(prec ) = 0.20756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
2.8046 2.6037 1.4884 1.0934 1.0679 1.0679 0.6413 0.6413 0.4423 0.4423
0.4555 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78144.89288827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46940913
PAW double counting = 82280.62167273 -81883.99496708
entropy T*S EENTRO = 0.14516198
eigenvalues EBANDS = -5212.63035175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50315834 eV
energy without entropy = -846.64832032 energy(sigma->0) = -846.55154566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2981339E-02 (-0.3138412E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6576675 magnetization
Broyden mixing:
rms(total) = 0.99371E-02 rms(broyden)= 0.98363E-02
rms(prec ) = 0.13565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
3.4005 2.5586 1.8864 1.1130 1.1130 1.0899 0.8130 0.6308 0.6308 0.4468
0.4468 0.4505 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78155.94027152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51366392
PAW double counting = 82300.19916823 -81903.56786375
entropy T*S EENTRO = 0.14734185
eigenvalues EBANDS = -5201.63698332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50613968 eV
energy without entropy = -846.65348153 energy(sigma->0) = -846.55525363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3479053E-02 (-0.1960657E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6571342 magnetization
Broyden mixing:
rms(total) = 0.84615E-02 rms(broyden)= 0.84012E-02
rms(prec ) = 0.10699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
3.9002 2.5925 2.2067 1.1137 1.1137 1.1174 0.8915 0.7460 0.5814 0.5814
0.4451 0.4451 0.2478 0.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78163.49056042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54181889
PAW double counting = 82323.50135414 -81926.86821576
entropy T*S EENTRO = 0.14694741
eigenvalues EBANDS = -5194.11976791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50961873 eV
energy without entropy = -846.65656614 energy(sigma->0) = -846.55860120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2365980E-02 (-0.8381397E-04)
number of electron 560.0000376 magnetization
augmentation part 41.6569263 magnetization
Broyden mixing:
rms(total) = 0.47678E-02 rms(broyden)= 0.47199E-02
rms(prec ) = 0.61137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
4.5891 2.6085 2.4474 1.2282 1.2282 1.1083 1.1083 0.7018 0.7018 0.6018
0.6018 0.4447 0.4447 0.2478 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78167.73209012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54677854
PAW double counting = 82341.20814679 -81944.57685527
entropy T*S EENTRO = 0.14787142
eigenvalues EBANDS = -5189.88464098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51198471 eV
energy without entropy = -846.65985612 energy(sigma->0) = -846.56127518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2241566E-02 (-0.2585498E-04)
number of electron 560.0000376 magnetization
augmentation part 41.6571332 magnetization
Broyden mixing:
rms(total) = 0.25765E-02 rms(broyden)= 0.25733E-02
rms(prec ) = 0.33603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
5.5352 2.6354 2.4562 1.7727 1.1461 1.0645 1.0645 0.9052 0.9052 0.6686
0.5873 0.5873 0.4448 0.4448 0.2478 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78170.74537894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54675930
PAW double counting = 82353.59536338 -81956.96724206
entropy T*S EENTRO = 0.14770003
eigenvalues EBANDS = -5186.87023291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51422627 eV
energy without entropy = -846.66192630 energy(sigma->0) = -846.56345962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.1140254E-02 (-0.8310666E-05)
number of electron 560.0000376 magnetization
augmentation part 41.6569443 magnetization
Broyden mixing:
rms(total) = 0.13895E-02 rms(broyden)= 0.13855E-02
rms(prec ) = 0.18680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
6.4334 2.7574 2.3239 2.3239 1.0921 1.0921 1.1242 1.1242 0.8175 0.8175
0.7164 0.5879 0.5879 0.4448 0.4448 0.2478 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78172.36345966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54816075
PAW double counting = 82352.00119211 -81955.37452504
entropy T*S EENTRO = 0.14774522
eigenvalues EBANDS = -5185.25328481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51536653 eV
energy without entropy = -846.66311175 energy(sigma->0) = -846.56461493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.6091023E-03 (-0.2862454E-05)
number of electron 560.0000376 magnetization
augmentation part 41.6569041 magnetization
Broyden mixing:
rms(total) = 0.81122E-03 rms(broyden)= 0.80846E-03
rms(prec ) = 0.10803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
7.1078 3.1676 2.5533 2.2343 1.5732 1.0544 1.0544 1.0120 1.0120 0.8192
0.8192 0.6843 0.5893 0.5893 0.4449 0.4449 0.2478 0.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78172.93684610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54644429
PAW double counting = 82351.02467612 -81954.39874862
entropy T*S EENTRO = 0.14763580
eigenvalues EBANDS = -5184.67794202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51597563 eV
energy without entropy = -846.66361143 energy(sigma->0) = -846.56518756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3063810E-03 (-0.1631702E-05)
number of electron 560.0000376 magnetization
augmentation part 41.6569239 magnetization
Broyden mixing:
rms(total) = 0.58791E-03 rms(broyden)= 0.58611E-03
rms(prec ) = 0.71678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
7.2726 3.3262 2.5617 2.1327 1.8850 1.1089 1.1089 1.0807 1.0807 0.8379
0.8379 0.7880 0.6589 0.5887 0.5887 0.2478 0.4448 0.4448 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78173.15394448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54554315
PAW double counting = 82351.86963373 -81955.24389384
entropy T*S EENTRO = 0.14753081
eigenvalues EBANDS = -5184.45995629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51628201 eV
energy without entropy = -846.66381282 energy(sigma->0) = -846.56545895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9393868E-04 (-0.7724431E-06)
number of electron 560.0000376 magnetization
augmentation part 41.6569173 magnetization
Broyden mixing:
rms(total) = 0.44163E-03 rms(broyden)= 0.44114E-03
rms(prec ) = 0.51999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
7.3413 3.3947 2.5013 2.1877 2.1877 1.2153 1.2153 1.0978 1.0978 0.8336
0.8336 0.8417 0.8417 0.6754 0.5892 0.5892 0.2478 0.4448 0.4448 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78173.17959102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54553721
PAW double counting = 82351.45307455 -81954.82710567
entropy T*S EENTRO = 0.14750094
eigenvalues EBANDS = -5184.43459686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51637595 eV
energy without entropy = -846.66387689 energy(sigma->0) = -846.56554293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5416122E-04 (-0.4025412E-06)
number of electron 560.0000376 magnetization
augmentation part 41.6569234 magnetization
Broyden mixing:
rms(total) = 0.25270E-03 rms(broyden)= 0.25208E-03
rms(prec ) = 0.31106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
7.8286 3.9733 2.6459 2.4883 2.3156 1.3371 1.0924 1.0924 1.0431 1.0431
0.9021 0.9021 0.8756 0.8095 0.6761 0.5890 0.5890 0.2478 0.4448 0.4448
0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78173.17365050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54554824
PAW double counting = 82350.50250748 -81953.87624891
entropy T*S EENTRO = 0.14746386
eigenvalues EBANDS = -5184.44085518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51643011 eV
energy without entropy = -846.66389397 energy(sigma->0) = -846.56558473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2709994E-04 (-0.2405111E-06)
number of electron 560.0000376 magnetization
augmentation part 41.6569200 magnetization
Broyden mixing:
rms(total) = 0.18443E-03 rms(broyden)= 0.18399E-03
rms(prec ) = 0.21332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
7.8565 4.1234 2.7127 2.5450 2.2562 1.4235 1.1769 1.1769 1.0648 1.0648
0.8894 0.8894 0.8684 0.8450 0.8450 0.6659 0.5890 0.5890 0.2478 0.4448
0.4448 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78173.19427129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54582845
PAW double counting = 82350.34778339 -81953.72140014
entropy T*S EENTRO = 0.14741448
eigenvalues EBANDS = -5184.42061701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51645721 eV
energy without entropy = -846.66387169 energy(sigma->0) = -846.56559537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5051974E-05 (-0.1309429E-06)
number of electron 560.0000376 magnetization
augmentation part 41.6569200 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.06163392
-Hartree energ DENC = -78173.19455699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54594146
PAW double counting = 82350.30349574 -81953.67708868
entropy T*S EENTRO = 0.14739712
eigenvalues EBANDS = -5184.42045582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51646226 eV
energy without entropy = -846.66385938 energy(sigma->0) = -846.56559464
--------------------------------------------------------------------------------------------------------
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 -90.0796 2 -90.0963 3 -90.1368 4 -89.9104 5 -89.9615
6 -90.0933 7 -90.3013 8 -90.0318 9 -90.0527 10 -89.6792
11 -89.9099 12 -90.2122 13 -90.0911 14 -90.0363 15 -90.2023
16 -90.0573 17 -90.9368 18 -89.9145 19 -90.1667 20 -90.0626
21 -90.2387 22 -89.9998 23 -89.9859 24 -90.5576 25 -89.9152
26 -90.3210 27 -90.0735 28 -91.0328 29 -90.6631 30 -90.4167
31 -90.1601 32 -75.4643 33 -76.0760 34 -75.9719 35 -76.0082
36 -76.4611 37 -75.9256 38 -75.9679 39 -75.6650 40 -75.9745
41 -76.1122 42 -75.9964 43 -75.7323 44 -75.9562 45 -76.2519
46 -75.9309 47 -76.4857 48 -75.4468 49 -75.9225 50 -75.9275
51 -75.8783 52 -76.4480 53 -76.0409 54 -75.9842 55 -76.0962
56 -75.9822 57 -76.0801 58 -75.9925 59 -76.1351 60 -75.9279
61 -75.8979 62 -76.3528 63 -75.4533 64 -76.2416 65 -75.9346
66 -76.6926 67 -76.4947 68 -76.1836 69 -75.9373 70 -76.3908
71 -75.9952 72 -76.1759 73 -75.9888 74 -76.3244 75 -75.9980
76 -76.4992 77 -76.0474 78 -76.1810 79 -75.4519 80 -75.8657
81 -75.9166 82 -76.3701 83 -76.4994 84 -75.9745 85 -75.9649
86 -76.7157 87 -76.0049 88 -76.3198 89 -76.0012 90 -76.2203
91 -75.9369 92 -75.9828 93 -75.9492 94 -75.8573 95 -76.1919
96 -76.1596 97 -76.1303 98 -76.1308 99 -75.7101 100 -75.7184
101 -76.0673 102 -38.9452 103 -40.6937 104 -38.9584 105 -40.6725
106 -38.9278 107 -40.7217 108 -38.9466 109 -40.7274 110 -40.1599
111 -40.2366 112 -40.3738 113 -39.9663 114 -39.7288 115 -39.9905
116 -40.0857 117 -40.2022
E-fermi : -2.2936 XC(G=0): -6.1328 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1865 2.00000
2 -21.6682 2.00000
3 -21.5992 2.00000
4 -21.5088 2.00000
5 -21.4791 2.00000
6 -21.3710 2.00000
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101 -8.5303 2.00000
102 -8.4905 2.00000
103 -8.4154 2.00000
104 -8.3512 2.00000
105 -8.2762 2.00000
106 -8.2271 2.00000
107 -8.1789 2.00000
108 -8.1112 2.00000
109 -8.0152 2.00000
110 -8.0078 2.00000
111 -7.9902 2.00000
112 -7.9775 2.00000
113 -7.8848 2.00000
114 -7.8688 2.00000
115 -7.8609 2.00000
116 -7.8178 2.00000
117 -7.8037 2.00000
118 -7.7880 2.00000
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120 -7.7042 2.00000
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122 -7.6339 2.00000
123 -7.6296 2.00000
124 -7.5887 2.00000
125 -7.5393 2.00000
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127 -7.5023 2.00000
128 -7.4721 2.00000
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148 -5.5542 2.00000
149 -5.4822 2.00000
150 -5.4542 2.00000
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155 -5.3202 2.00000
156 -5.2777 2.00000
157 -5.2565 2.00000
158 -5.2525 2.00000
159 -5.2295 2.00000
160 -5.2035 2.00000
161 -5.1761 2.00000
162 -5.1429 2.00000
163 -5.1269 2.00000
164 -5.1097 2.00000
165 -5.0943 2.00000
166 -5.0760 2.00000
167 -5.0283 2.00000
168 -4.9798 2.00000
169 -4.9456 2.00000
170 -4.9213 2.00000
171 -4.8912 2.00000
172 -4.8725 2.00000
173 -4.8700 2.00000
174 -4.8296 2.00000
175 -4.8109 2.00000
176 -4.7947 2.00000
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180 -4.6836 2.00000
181 -4.6539 2.00000
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183 -4.6246 2.00000
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186 -4.5470 2.00000
187 -4.5330 2.00000
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190 -4.5004 2.00000
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204 -4.1436 2.00000
205 -4.1297 2.00000
206 -4.1119 2.00000
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209 -4.0481 2.00000
210 -4.0263 2.00000
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214 -3.8972 2.00000
215 -3.8730 2.00000
216 -3.8489 2.00000
217 -3.8329 2.00000
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219 -3.7664 2.00000
220 -3.7572 2.00000
221 -3.7467 2.00000
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225 -3.6472 2.00000
226 -3.6094 2.00000
227 -3.5969 2.00000
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230 -3.5532 2.00000
231 -3.5424 2.00000
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235 -3.4619 2.00000
236 -3.4088 2.00000
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240 -3.3541 2.00000
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243 -3.2833 2.00000
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250 -3.1379 2.00000
251 -3.1085 2.00000
252 -3.1037 2.00000
253 -3.0685 2.00000
254 -3.0471 2.00000
255 -3.0149 2.00000
256 -2.9928 2.00001
257 -2.9845 2.00001
258 -2.9497 2.00004
259 -2.9457 2.00004
260 -2.9282 2.00007
261 -2.9204 2.00009
262 -2.8891 2.00021
263 -2.8701 2.00035
264 -2.8536 2.00055
265 -2.8374 2.00082
266 -2.8056 2.00176
267 -2.7491 2.00590
268 -2.7359 2.00762
269 -2.6795 2.01995
270 -2.6576 2.02736
271 -2.6446 2.03243
272 -2.5908 2.05655
273 -2.5389 2.07092
274 -2.5272 2.06984
275 -2.4884 2.04450
276 -2.4811 2.03471
277 -2.4457 1.95855
278 -2.4190 1.86353
279 -2.3944 1.74476
280 -2.3843 1.68685
281 2.6982 -0.00000
282 3.1140 0.00000
283 3.6325 0.00000
284 4.0145 0.00000
285 4.3676 0.00000
286 4.3824 0.00000
287 4.4566 0.00000
288 4.5647 0.00000
289 4.6648 0.00000
290 4.8482 0.00000
291 4.9986 0.00000
292 5.0056 0.00000
293 5.0986 0.00000
294 5.2356 0.00000
295 5.2979 0.00000
296 5.3457 0.00000
297 5.4040 0.00000
298 5.4559 0.00000
299 5.5001 0.00000
300 5.5620 0.00000
301 5.5706 0.00000
302 5.7191 0.00000
303 5.7747 0.00000
304 5.8233 0.00000
305 5.8792 0.00000
306 5.9564 0.00000
307 6.0127 0.00000
308 6.1263 0.00000
309 6.1571 0.00000
310 6.2177 0.00000
311 6.2397 0.00000
312 6.2843 0.00000
313 6.3220 0.00000
314 6.3609 0.00000
315 6.4264 0.00000
316 6.4414 0.00000
317 6.4717 0.00000
318 6.4980 0.00000
319 6.5436 0.00000
320 6.5775 0.00000
321 6.6105 0.00000
322 6.6274 0.00000
323 6.6374 0.00000
324 6.7009 0.00000
325 6.7334 0.00000
326 6.7843 0.00000
327 6.8008 0.00000
328 6.8336 0.00000
329 6.8620 0.00000
330 6.8930 0.00000
331 6.9247 0.00000
332 6.9472 0.00000
333 6.9674 0.00000
334 6.9998 0.00000
335 7.0321 0.00000
336 7.0801 0.00000
337 7.1127 0.00000
338 7.1302 0.00000
339 7.1653 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1682 2.00000
2 -21.6960 2.00000
3 -21.5710 2.00000
4 -21.5146 2.00000
5 -21.4457 2.00000
6 -21.4257 2.00000
7 -21.3956 2.00000
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10 -21.2476 2.00000
11 -21.2220 2.00000
12 -21.1770 2.00000
13 -21.1397 2.00000
14 -21.1243 2.00000
15 -21.1068 2.00000
16 -21.0589 2.00000
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18 -20.9702 2.00000
19 -20.7688 2.00000
20 -20.7610 2.00000
21 -20.7276 2.00000
22 -20.7008 2.00000
23 -20.6505 2.00000
24 -20.6084 2.00000
25 -20.4819 2.00000
26 -20.4653 2.00000
27 -20.4342 2.00000
28 -20.4121 2.00000
29 -20.4038 2.00000
30 -20.3584 2.00000
31 -20.2534 2.00000
32 -20.2263 2.00000
33 -20.1636 2.00000
34 -20.1454 2.00000
35 -20.1410 2.00000
36 -20.1394 2.00000
37 -20.1199 2.00000
38 -20.0460 2.00000
39 -20.0060 2.00000
40 -19.9964 2.00000
41 -19.9480 2.00000
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44 -19.8725 2.00000
45 -19.8497 2.00000
46 -19.8388 2.00000
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50 -19.7631 2.00000
51 -19.7388 2.00000
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57 -19.6443 2.00000
58 -19.6374 2.00000
59 -19.6340 2.00000
60 -19.6274 2.00000
61 -19.6243 2.00000
62 -19.6173 2.00000
63 -19.6127 2.00000
64 -19.5975 2.00000
65 -19.5809 2.00000
66 -19.5567 2.00000
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68 -19.5386 2.00000
69 -19.5359 2.00000
70 -19.4119 2.00000
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72 -11.1982 2.00000
73 -10.9842 2.00000
74 -10.8793 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 57548.70041 57733.37926-69126.20700 14.12614 296.93089 -225.88514
Hartree 67694.28837 67454.69029-56975.72485 30.66940 289.45593 -108.36641
E(xc) -2610.93798 -2608.80057 -2610.62323 0.90239 -0.07104 -0.47653
Local ************************118207.79032 -20.45447 -588.37452 293.70872
n-local -802.74478 -794.27180 -778.21551 -9.35745 -1.39083 -2.47699
augment 337.29191 330.51382 328.89573 -0.43475 0.29926 2.73629
Kinetic 10563.86011 10455.39379 10426.44012 -9.02583 3.33848 40.95780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2376417 -26.3073441 -44.0472275 6.4254204 0.1881606 0.1977424
in kB -11.6950256 -18.9476446 -31.7246472 4.6278553 0.1355211 0.1424223
external PRESSURE = -20.7891058 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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0.560E+01 -.824E+02 0.643E+03 -.842E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.741E-03 -.234E-03 0.404E-03
-.200E+01 -.146E+03 -.321E+03 -.505E+01 0.167E+03 0.335E+03 0.710E+01 -.211E+02 -.140E+02 0.148E-04 -.919E-04 0.120E-03
-.306E+02 0.588E+02 0.148E+03 0.358E+02 -.740E+02 -.136E+03 -.528E+01 0.152E+02 -.119E+02 -.818E-03 -.133E-04 0.338E-03
0.241E+02 0.222E+03 -.889E+03 -.307E+02 -.246E+03 0.903E+03 0.658E+01 0.248E+02 -.140E+02 0.245E-03 0.287E-03 0.722E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.113E-03 -.603E-05 -.617E-04
0.809E+02 0.117E+03 -.992E+03 -.935E+02 -.120E+03 0.102E+04 0.126E+02 0.272E+01 -.287E+02 0.457E-03 0.231E-03 0.969E-03
0.712E+02 -.475E+02 0.905E+03 -.933E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.385E-03 -.133E-03 0.987E-03
0.452E+02 -.571E+02 -.112E+03 -.564E+02 0.694E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.601E-04 0.287E-04 -.126E-03
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.496E-03 0.246E-03 0.271E-03
0.868E+01 0.413E+01 -.492E+03 -.945E+01 -.187E+02 0.481E+03 0.731E+00 0.145E+02 0.107E+02 -.493E-03 0.634E-04 0.484E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.363E-03 0.733E-03 0.462E-03
-.601E+02 -.361E+02 0.815E+02 0.752E+02 0.482E+02 -.944E+02 -.151E+02 -.119E+02 0.129E+02 -.472E-03 0.249E-03 0.386E-04
-.508E+02 0.348E+02 0.360E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.318E-03 0.125E-03 0.115E-03
-.110E+03 0.610E+02 -.642E+03 0.129E+03 -.688E+02 0.650E+03 -.191E+02 0.774E+01 -.747E+01 -.524E-03 0.263E-03 0.493E-03
0.441E+01 0.491E+02 0.702E+03 -.447E+01 -.642E+02 -.706E+03 0.161E+00 0.151E+02 0.360E+01 0.438E-03 0.318E-03 -.976E-04
0.466E+02 0.645E+02 -.178E+03 -.603E+02 -.778E+02 0.162E+03 0.129E+02 0.135E+02 0.176E+02 -.645E-03 0.256E-03 0.261E-03
0.126E+01 -.920E+02 0.656E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.417E+01 -.736E-03 0.210E-03 0.103E-03
0.284E+02 0.178E+02 -.389E+03 -.386E+02 -.112E+02 0.401E+03 0.102E+02 -.657E+01 -.122E+02 -.769E-04 0.188E-03 0.142E-03
-.358E+02 0.231E+02 0.128E+03 0.455E+02 -.305E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.822E-03 -.919E-05 0.350E-03
0.860E+02 -.111E+03 -.646E+03 -.104E+03 0.110E+03 0.626E+03 0.183E+02 0.109E+01 0.204E+02 0.700E-03 -.735E-03 0.162E-02
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.235E-03 0.224E-03 -.459E-04
0.288E+02 -.118E+03 -.866E+03 -.335E+01 0.944E+02 0.867E+03 -.254E+02 0.232E+02 -.211E+01 0.296E-03 -.324E-03 0.155E-02
0.865E+02 0.960E+02 -.919E+03 -.935E+02 -.101E+03 0.933E+03 0.666E+01 0.460E+01 -.143E+02 0.103E-02 0.258E-03 0.160E-02
0.173E+02 -.241E+02 -.510E+03 -.381E+02 0.506E+02 0.503E+03 0.208E+02 -.265E+02 0.646E+01 0.800E-03 -.283E-03 0.612E-03
-.754E+02 -.168E+03 -.946E+03 0.103E+03 0.162E+03 0.972E+03 -.276E+02 0.638E+01 -.262E+02 -.408E-03 -.265E-03 0.552E-03
-.120E+03 0.653E+01 -.921E+03 0.143E+03 0.241E+02 0.931E+03 -.230E+02 -.307E+02 -.107E+02 -.653E-03 -.363E-03 0.155E-02
0.754E+02 -.145E+03 -.682E+03 -.869E+02 0.167E+03 0.656E+03 0.113E+02 -.225E+02 0.264E+02 -.358E-03 -.315E-04 0.100E-02
-.112E+03 0.107E+03 -.925E+03 0.109E+03 -.143E+03 0.934E+03 0.404E+01 0.364E+02 -.940E+01 -.197E-04 -.288E-04 0.884E-04
0.143E+03 -.138E+03 -.848E+03 -.171E+03 0.161E+03 0.833E+03 0.280E+02 -.230E+02 0.154E+02 0.540E-03 -.117E-02 0.489E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.660E-04 -.744E-04 -.681E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.294E-04 -.137E-03 -.507E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.141E-03 0.175E-03 0.291E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.117E-05 0.122E-03 -.227E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.886E-04 -.104E-03 0.298E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.264E-04 -.145E-03 0.222E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.521E-04 0.101E-03 0.136E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.361E-04 0.127E-03 0.478E-04
-.268E+02 0.390E+02 -.275E+02 0.320E+02 -.423E+02 0.229E+02 -.522E+01 0.329E+01 0.472E+01 0.105E-03 -.407E-04 0.230E-04
0.450E+02 0.543E+02 -.943E+02 -.508E+02 -.590E+02 0.908E+02 0.577E+01 0.465E+01 0.343E+01 -.758E-04 0.715E-04 0.108E-03
0.486E+02 -.742E+02 -.146E+03 -.536E+02 0.807E+02 0.145E+03 0.498E+01 -.656E+01 0.550E+00 0.317E-04 -.504E-04 0.915E-04
-.257E+02 0.741E+02 -.159E+03 0.278E+02 -.818E+02 0.160E+03 -.216E+01 0.777E+01 -.253E+00 -.759E-04 0.121E-04 0.230E-03
0.246E+02 -.514E+01 -.192E+03 -.291E+02 0.264E+01 0.198E+03 0.446E+01 0.253E+01 -.621E+01 -.219E-03 -.138E-03 0.367E-03
-.770E+02 -.505E+02 -.165E+03 0.830E+02 0.555E+02 0.166E+03 -.615E+01 -.514E+01 -.146E+01 -.417E-03 -.441E-03 -.489E-04
-.373E+01 -.701E+00 -.191E+03 0.521E+01 -.232E+00 0.198E+03 -.165E+01 0.103E+01 -.727E+01 0.700E-04 -.138E-03 -.305E-03
0.335E+02 -.810E+02 -.200E+03 -.357E+02 0.869E+02 0.207E+03 0.203E+01 -.576E+01 -.604E+01 0.647E-04 -.616E-05 0.289E-03
-----------------------------------------------------------------------------------------------
-.888E+02 -.872E+02 0.442E+02 0.469E-12 0.227E-12 0.344E-11 0.888E+02 0.872E+02 -.443E+02 0.252E-02 -.395E-02 0.304E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.031963 0.035647 0.025749
3.58065 1.22216 7.20237 -0.059127 -0.052800 0.030538
2.96473 0.87121 14.27724 0.048191 0.008045 0.015879
0.91763 3.88766 3.51309 -0.026689 -0.005849 0.097865
0.84938 3.73618 10.84339 -0.154362 0.283607 -0.587812
3.36384 3.62790 5.36278 0.018816 0.005820 0.076357
3.32092 3.42389 12.59179 0.014808 -0.005674 0.065845
1.19462 6.16473 8.95528 -0.036989 -0.133945 0.108292
3.63807 6.09720 7.19090 0.023535 0.018256 0.108710
3.10258 5.83658 14.40378 0.083116 -0.079981 0.251774
1.04515 8.74535 3.44062 0.019473 -0.004283 0.104941
0.79931 8.55019 10.86674 0.260190 -0.069721 -0.052794
3.44327 8.50887 5.35962 -0.005846 -0.041718 0.107884
3.30851 8.19183 12.62218 -0.048782 0.147423 -0.073814
6.02722 1.70194 9.06670 0.054372 -0.089201 -0.218507
8.41137 0.97806 7.22696 0.069306 0.004221 0.012866
7.91868 1.18957 14.44561 -0.079408 -0.033962 0.027929
5.75312 3.60997 3.48643 0.010961 0.017614 0.098799
5.78579 4.15253 10.80634 -0.195264 0.865754 -0.331639
8.19149 3.40094 5.38287 0.024590 0.004495 0.094176
8.10351 3.44717 12.56189 -0.062782 0.017241 -0.042225
6.09912 6.62892 9.02959 -0.061785 -0.054677 0.122516
8.47371 5.90592 7.15372 -0.006033 0.034344 0.086357
7.94586 6.40166 15.29769 -0.232893 0.022868 0.059150
5.82431 8.48726 3.46446 -0.003659 0.017098 0.098522
5.68854 9.02657 10.85883 0.376878 -0.649669 0.545523
8.28989 8.29991 5.31138 0.007254 -0.007674 0.135939
8.13376 8.34680 12.77138 -0.039956 0.004347 0.026907
9.39640 3.78871 15.24045 0.019207 -0.009394 -0.026099
5.31107 2.11037 15.30981 -0.006871 0.206401 0.115746
6.06439 4.72893 16.90670 0.582728 -0.281192 -0.131111
0.63546 0.18203 2.42785 -0.012767 -0.007107 -0.035136
0.73207 0.31376 10.27931 -0.125305 0.007894 -0.082917
2.87554 2.37976 6.29488 -0.006333 0.044266 -0.024795
2.99755 1.83870 12.95271 0.006226 0.108845 0.013598
1.44258 2.65182 2.52740 0.007789 0.003891 -0.046364
1.45982 2.72874 9.72879 -0.027666 -0.075522 -0.032502
4.01271 4.80434 6.28263 0.007222 -0.110722 -0.061133
3.44795 4.31405 13.96294 0.009501 -0.025621 -0.025163
4.47080 3.04400 4.31939 0.060638 -0.023341 -0.056024
4.30768 3.68722 11.26732 -0.539113 -0.651038 1.432594
2.10813 4.27747 4.56105 -0.072767 0.018720 -0.060090
1.86583 3.95510 12.05791 0.005453 0.002986 0.029039
2.54297 0.71836 8.35384 0.042277 -0.001120 -0.028168
1.46965 0.73710 14.91953 0.041844 0.031715 0.019210
0.07447 1.44374 7.88135 -0.021767 0.025979 -0.042387
8.72919 2.25595 15.40508 0.008971 0.044967 0.031173
0.43282 5.10407 2.57692 0.004053 -0.000805 -0.023349
0.62879 5.16990 10.11027 -0.208849 0.091503 -0.298967
2.94232 7.26556 6.29074 -0.023336 0.084016 -0.069865
3.64738 6.70259 13.13111 0.063390 0.086852 -0.102664
1.55355 7.46494 2.50534 0.001526 -0.015318 -0.038195
1.34154 7.61766 9.66182 -0.033537 0.077053 0.046135
4.04763 9.70253 6.29233 0.017295 -0.065200 -0.047328
3.62286 9.18864 13.87229 -0.013881 -0.006841 -0.020879
4.58206 7.92083 4.35471 0.066680 0.006362 -0.047994
4.22387 8.51366 11.33720 0.381118 0.228276 -0.441785
2.21342 9.14452 4.50882 -0.072221 0.019909 -0.060846
1.76078 8.45868 12.17874 0.047219 -0.031044 0.029874
2.63791 5.65983 8.40368 0.022734 0.019001 -0.053628
0.21787 6.29261 7.66720 0.003152 0.042230 -0.053391
9.10990 5.32136 15.86057 -0.107209 0.001973 0.005550
5.37499 9.65934 2.45523 0.032701 -0.019585 -0.032604
5.54627 0.81586 10.35004 0.081458 -0.050973 0.240301
7.90330 1.93310 6.01566 -0.023700 0.066534 -0.034022
7.61151 1.95029 13.02063 -0.004814 0.019074 -0.001115
6.27660 2.34148 2.54339 -0.002512 -0.010632 -0.039808
6.35765 3.19769 9.61702 0.054357 -0.048539 0.189585
8.50401 4.36893 6.64983 -0.003373 -0.109899 -0.089245
8.90849 4.19349 13.73493 0.013004 0.017824 0.078064
9.43985 3.24281 4.36181 0.098291 -0.018001 -0.079177
9.16057 3.21527 11.41894 1.170278 -0.278386 -1.792497
6.91752 3.98328 4.56456 -0.074421 0.020714 -0.057768
6.81731 4.26095 12.05830 0.046743 -0.017293 0.048064
7.33201 0.98390 8.43668 -0.099688 0.030749 0.061444
6.50915 0.93221 15.26376 -0.037879 0.157510 0.040250
4.89063 1.84584 7.92346 0.036430 0.015904 0.048103
3.84773 1.43641 15.54148 0.037216 0.021379 0.003704
5.33828 4.79881 2.48351 0.016842 0.010590 -0.053287
5.66636 5.67604 10.26968 -0.181151 0.024330 -0.313122
7.98832 6.81285 5.89714 -0.019407 0.073812 -0.068571
8.02806 7.00860 13.74606 -0.037036 -0.059196 0.096194
6.31671 7.20436 2.52549 0.008567 -0.002277 -0.034814
6.25662 8.12866 9.63391 -0.011649 0.109875 -0.061082
8.60621 9.23844 6.60336 0.005094 -0.079918 -0.066729
8.62780 9.53625 13.90183 -0.006038 0.008755 0.003222
9.53717 8.16664 4.29089 0.096773 -0.004191 -0.077199
9.06503 8.10797 11.39279 -0.811337 0.199903 1.800741
7.01990 8.89665 4.49628 -0.084067 0.052561 -0.080956
6.69670 8.85622 12.17031 0.007593 0.002923 0.019613
7.50172 6.09504 8.43550 0.003595 -0.018293 -0.029985
6.55138 5.55654 15.55265 0.102738 0.255181 0.084993
5.00684 6.67406 7.83667 -0.033645 0.013428 -0.083917
3.88314 6.03963 15.83159 0.047976 -0.338302 -0.604652
5.50600 3.26953 16.42356 -0.353130 -0.222286 -0.223397
5.30836 2.70392 13.76963 0.006736 -0.016743 0.026172
8.10382 7.62465 16.38573 -0.009862 -0.019191 -0.037111
1.17907 3.55546 15.74041 -0.011511 -0.035359 -0.013928
1.55936 6.34040 14.56457 -0.172506 0.038605 0.011416
7.37555 4.21857 17.78196 0.479563 0.174708 0.235984
5.13684 5.58022 17.96860 0.094421 -0.114998 1.090997
0.94317 1.12583 2.52410 -0.000864 -0.006625 0.006955
1.88421 2.93589 1.71068 0.006638 -0.012238 0.022312
0.87289 5.99837 2.57787 -0.000846 -0.009638 0.012533
1.98471 7.71363 1.67129 0.000979 -0.009272 0.036848
5.71013 0.85173 2.54231 0.001071 -0.016070 -0.010799
6.65283 2.60701 1.68821 0.002089 -0.006652 0.027947
5.71277 5.72099 2.54868 0.005406 -0.008249 0.010054
6.70632 7.45709 1.67235 0.008095 -0.011543 0.033514
5.98293 2.27283 13.19656 -0.037890 0.012310 0.049226
0.79278 0.18107 14.48684 -0.045907 -0.033150 -0.027665
7.50453 8.38589 16.29333 0.035592 -0.037881 0.002769
1.42035 2.60376 15.75705 -0.006917 0.044648 -0.004571
1.03787 6.01695 15.32702 -0.021361 0.029165 -0.011327
8.09448 4.85831 17.94710 -0.219938 -0.128598 -0.048086
5.38084 5.42258 18.92355 -0.170637 0.096560 -1.210123
3.63178 6.69829 16.48792 -0.111512 0.140741 0.098686
-----------------------------------------------------------------------------------
total drift: -0.018998 -0.006042 0.009208
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5164622634 eV
energy without entropy= -846.6638593803 energy(sigma->0) = -846.56559464
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.529 2.146
6 0.619 0.975 0.509 2.103
7 0.606 0.924 0.468 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.988 0.503 2.121
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.526 2.151
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.521 2.133
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.926 0.451 1.992
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.891 0.432 1.922
29 0.621 0.946 0.465 2.033
30 0.623 0.965 0.485 2.073
31 0.619 0.947 0.469 2.035
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 0.006 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 2.993 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.003 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 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.243 2.948 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 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 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.948 0.007 4.196
77 1.231 3.006 0.005 4.241
78 1.242 2.971 0.007 4.221
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 2.963 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.961 0.006 4.206
93 1.230 3.008 0.005 4.243
94 1.239 2.974 0.010 4.224
95 1.228 2.998 0.004 4.230
96 1.247 2.975 0.011 4.233
97 1.243 2.952 0.011 4.206
98 1.247 2.954 0.011 4.212
99 1.245 2.962 0.010 4.216
100 1.245 2.951 0.011 4.207
101 1.247 2.934 0.010 4.191
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.147 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.152 0.006 0.000 0.158
116 0.146 0.005 0.000 0.152
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.13 239.23 16.08 363.44
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1098.333
User time (sec): 896.629
System time (sec): 201.704
Elapsed time (sec): 1098.773
Maximum memory used (kb): 944868.
Average memory used (kb): N/A
Minor page faults: 327746
Major page faults: 0
Voluntary context switches: 24823