./iterations/neb0_image09_iter17_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 01:00:08
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 0.538- 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 1.63
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 1.65 92 1.65 82 1.67 62 1.69
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 0.654- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.622 0.486 0.722- 101 1.63 95 1.64 92 1.66 100 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 0.192 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 0.561- 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 1.69
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 0.571 0.664- 24 1.65 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.398 0.620 0.676- 117 0.96 10 1.63
95 0.564 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 1.65
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 0.572 0.767- 116 0.99 31 1.63
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 0.830 0.499 0.766- 100 0.98
116 0.552 0.557 0.807- 101 0.99
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
0.304252460 0.089388400 0.609419200
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340915710 0.351491490 0.537535010
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318476260 0.599102720 0.614955830
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339558870 0.840650290 0.538773420
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812642180 0.122097770 0.616625520
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831590610 0.353763110 0.536193060
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.815188430 0.656870620 0.652990030
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834732070 0.856594270 0.545138430
0.964287780 0.388805650 0.650530010
0.545000880 0.216856980 0.653537000
0.621557030 0.485988390 0.721826750
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307556030 0.188760500 0.552871310
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353919640 0.442888510 0.596067300
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191532700 0.405908000 0.514694080
0.260968990 0.073721060 0.356579720
0.150834570 0.075601190 0.636844790
0.007642540 0.148162020 0.336411780
0.895824620 0.231552870 0.657580440
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374375690 0.687870470 0.560574290
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371832950 0.942998330 0.592117970
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180745260 0.868015300 0.519847330
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.934731920 0.546000730 0.677050720
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781167430 0.200141440 0.555785160
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914293760 0.430345780 0.586261290
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699650510 0.437273260 0.514699950
0.752439570 0.100971920 0.360115750
0.667946670 0.095785810 0.651541610
0.501895550 0.189427200 0.338209490
0.394863190 0.147401710 0.663369870
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823968380 0.719199120 0.586740670
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885425960 0.978675140 0.593401880
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687259910 0.908844450 0.519481190
0.769855280 0.625497020 0.360065400
0.671774200 0.570666430 0.663900090
0.513820880 0.684917630 0.334504850
0.398445510 0.619949390 0.675687910
0.564381710 0.336064400 0.700956350
0.544698830 0.277398210 0.587683620
0.831655230 0.782446040 0.699422280
0.121009890 0.364880740 0.671884520
0.159953170 0.650613890 0.621715460
0.756577170 0.433214240 0.759334490
0.527362320 0.572076320 0.766688680
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
0.614014700 0.233173410 0.563252520
0.081348590 0.018525890 0.618368580
0.770138710 0.860551390 0.695465730
0.145804900 0.267242880 0.672605340
0.106614740 0.617482030 0.654302610
0.830189160 0.499273890 0.766137820
0.551645430 0.556986180 0.807410780
0.372603350 0.686533700 0.703677190
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
0.30425246 0.08938840 0.60941920
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34091571 0.35149149 0.53753501
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31847626 0.59910272 0.61495583
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33955887 0.84065029 0.53877342
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81264218 0.12209777 0.61662552
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83159061 0.35376311 0.53619306
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81518843 0.65687062 0.65299003
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83473207 0.85659427 0.54513843
0.96428778 0.38880565 0.65053001
0.54500088 0.21685698 0.65353700
0.62155703 0.48598839 0.72182675
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30755603 0.18876050 0.55287131
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35391964 0.44288851 0.59606730
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19153270 0.40590800 0.51469408
0.26096899 0.07372106 0.35657972
0.15083457 0.07560119 0.63684479
0.00764254 0.14816202 0.33641178
0.89582462 0.23155287 0.65758044
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37437569 0.68787047 0.56057429
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37183295 0.94299833 0.59211797
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18074526 0.86801530 0.51984733
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93473192 0.54600073 0.67705072
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78116743 0.20014144 0.55578516
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91429376 0.43034578 0.58626129
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69965051 0.43727326 0.51469995
0.75243957 0.10097192 0.36011575
0.66794667 0.09578581 0.65154161
0.50189555 0.18942720 0.33820949
0.39486319 0.14740171 0.66336987
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82396838 0.71919912 0.58674067
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88542596 0.97867514 0.59340188
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68725991 0.90884445 0.51948119
0.76985528 0.62549702 0.36006540
0.67177420 0.57066643 0.66390009
0.51382088 0.68491763 0.33450485
0.39844551 0.61994939 0.67568791
0.56438171 0.33606440 0.70095635
0.54469883 0.27739821 0.58768362
0.83165523 0.78244604 0.69942228
0.12100989 0.36488074 0.67188452
0.15995317 0.65061389 0.62171546
0.75657717 0.43321424 0.75933449
0.52736232 0.57207632 0.76668868
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
0.61401470 0.23317341 0.56325252
0.08134859 0.01852589 0.61836858
0.77013871 0.86055139 0.69546573
0.14580490 0.26724288 0.67260534
0.10661474 0.61748203 0.65430261
0.83018916 0.49927389 0.76613782
0.55164543 0.55698618 0.80741078
0.37260335 0.68653370 0.70367719
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96473333 0.87102917 14.27727800
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32199177 3.42504556 12.59319820
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10333459 5.83784862 14.40698840
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30877029 8.19156543 12.62221128
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91864545 1.18975974 14.44610536
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10328501 3.44718095 12.56175943
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.94345692 6.40075752 15.29804147
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13389640 8.34692868 12.77132869
9.39632870 3.78864667 15.24040890
5.31066298 2.11312381 15.31085570
6.05665060 4.73562639 16.91072611
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99692437 1.83934272 12.95249213
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44870623 4.31564737 13.96447396
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86635592 3.95529744 12.05808820
2.54296535 0.71836160 8.35383557
1.46978032 0.73668219 14.91979595
0.07447136 1.44373813 7.88134753
8.72920176 2.25632526 15.40558412
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64803652 6.70282998 13.13295508
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62325925 9.18887749 13.87195032
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76123965 8.45821885 12.17881690
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.10832694 5.32040583 15.86172761
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61194541 1.95024224 13.02075688
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90917097 4.19342699 13.73474190
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81761846 4.26093057 12.05822572
7.33201195 0.98390270 8.43667655
6.50868610 0.93336758 15.26410835
4.89063085 1.84583925 7.92346370
3.84767328 1.43632943 15.54121704
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02901156 7.00810637 13.74597266
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62787389 9.53652374 13.90202936
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69688049 8.85607115 12.17023909
7.50171620 6.09504312 8.43549697
6.54598277 5.56075631 15.55363886
5.00683508 6.67405656 7.83667258
3.88258055 6.04098524 15.82980014
5.49951598 3.27471905 16.42178106
5.30771970 2.70305693 13.76806379
8.10391469 7.62440460 16.38584136
1.17915909 3.55551469 15.74069553
1.55863487 6.33978994 14.56535085
7.37233005 4.22137818 17.78944544
5.13878720 5.57449473 17.96173705
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
5.98315572 2.27211632 13.19569980
0.79268669 0.18052220 14.48694121
7.50447803 8.38548812 16.29314857
1.42076960 2.60410014 15.75758267
1.03888814 6.01694249 15.32879217
8.08962884 4.86508455 17.94883168
5.37540960 5.42745157 18.91576138
3.63076628 6.68980406 16.48552403
--------------------------------------------------------------------------------------------------------
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) : 0.4235138E+04 (-0.2386073E+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 = 46152.20732151
-Hartree energ DENC = -76261.23604126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77953251
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01463616
eigenvalues EBANDS = -1928.68772546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.13763987 eV
energy without entropy = 4235.12300370 energy(sigma->0) = 4235.13276114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4661684E+04 (-0.4561079E+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 = 46152.20732151
-Hartree energ DENC = -76261.23604126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77953251
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01698772
eigenvalues EBANDS = -6590.37403515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.54631827 eV
energy without entropy = -426.56330600 energy(sigma->0) = -426.55198085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161943E+03 (-0.5139693E+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 = 46152.20732151
-Hartree energ DENC = -76261.23604126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77953251
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14754200
eigenvalues EBANDS = -7106.69886164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.74059049 eV
energy without entropy = -942.88813248 energy(sigma->0) = -942.78977115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1237631E+02 (-0.1233076E+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 = 46152.20732151
-Hartree energ DENC = -76261.23604126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77953251
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15526593
eigenvalues EBANDS = -7119.08289362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.11689853 eV
energy without entropy = -955.27216446 energy(sigma->0) = -955.16865384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4073895E+00 (-0.4068428E+00)
number of electron 560.0000452 magnetization
augmentation part 51.8740525 magnetization
Broyden mixing:
rms(total) = 0.81190E+01 rms(broyden)= 0.81133E+01
rms(prec ) = 0.84317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -76261.23604126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77953251
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15433705
eigenvalues EBANDS = -7119.48935421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.52428800 eV
energy without entropy = -955.67862505 energy(sigma->0) = -955.57573368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079235E+03 (-0.4709327E+02)
number of electron 560.0000378 magnetization
augmentation part 42.2353482 magnetization
Broyden mixing:
rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01
rms(prec ) = 0.37957E+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 = 46152.20732151
-Hartree energ DENC = -77588.24417720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.59347733
PAW double counting = 45869.43831406 -45472.78721921
entropy T*S EENTRO = 0.08383413
eigenvalues EBANDS = -5744.60952779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.60080619 eV
energy without entropy = -847.68464031 energy(sigma->0) = -847.62875089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6319893E+00 (-0.1467354E+01)
number of electron 560.0000378 magnetization
augmentation part 41.5528456 magnetization
Broyden mixing:
rms(total) = 0.14788E+01 rms(broyden)= 0.14786E+01
rms(prec ) = 0.15077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
1.2718 1.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -77807.70078320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.69728983
PAW double counting = 65424.73239861 -65027.75277753
entropy T*S EENTRO = 0.12393730
eigenvalues EBANDS = -5535.99337436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96881685 eV
energy without entropy = -847.09275415 energy(sigma->0) = -847.01012928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2817866E+00 (-0.1910200E+00)
number of electron 560.0000381 magnetization
augmentation part 41.7669773 magnetization
Broyden mixing:
rms(total) = 0.59323E+00 rms(broyden)= 0.59316E+00
rms(prec ) = 0.61261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
1.0874 1.0874 2.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -77916.10411594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.78221553
PAW double counting = 75844.60614360 -75447.63866013
entropy T*S EENTRO = 0.02216378
eigenvalues EBANDS = -5431.27926964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68703030 eV
energy without entropy = -846.70919408 energy(sigma->0) = -846.69441822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.1327892E+00 (-0.6038710E-01)
number of electron 560.0000381 magnetization
augmentation part 41.6921390 magnetization
Broyden mixing:
rms(total) = 0.14455E+00 rms(broyden)= 0.14413E+00
rms(prec ) = 0.16582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
2.5056 1.1282 1.1282 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78039.44017506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.03278420
PAW double counting = 82622.39502529 -82225.97339281
entropy T*S EENTRO = 0.11305867
eigenvalues EBANDS = -5312.60603391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55424112 eV
energy without entropy = -846.66729979 energy(sigma->0) = -846.59192734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.9450359E-02 (-0.3551251E-01)
number of electron 560.0000379 magnetization
augmentation part 41.6708536 magnetization
Broyden mixing:
rms(total) = 0.14391E+00 rms(broyden)= 0.14311E+00
rms(prec ) = 0.17019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
2.5247 1.1415 1.1415 0.7413 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78063.97256573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92186188
PAW double counting = 83061.57704738 -82665.18289541
entropy T*S EENTRO = 0.11866682
eigenvalues EBANDS = -5288.93139819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54479076 eV
energy without entropy = -846.66345757 energy(sigma->0) = -846.58434636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.2060429E-01 (-0.1716724E-01)
number of electron 560.0000382 magnetization
augmentation part 41.6662895 magnetization
Broyden mixing:
rms(total) = 0.12414E+00 rms(broyden)= 0.12321E+00
rms(prec ) = 0.14625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0971
2.5311 1.3426 1.0191 0.9354 0.3773 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78074.72923216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05457093
PAW double counting = 83000.27540037 -82603.86224779
entropy T*S EENTRO = 0.12387354
eigenvalues EBANDS = -5278.31104386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52418647 eV
energy without entropy = -846.64806001 energy(sigma->0) = -846.56547765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.1042820E-01 (-0.3134200E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6614933 magnetization
Broyden mixing:
rms(total) = 0.81648E-01 rms(broyden)= 0.80882E-01
rms(prec ) = 0.93928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
2.5478 1.3595 1.0508 0.7637 0.7637 0.4031 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78085.27584299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16665241
PAW double counting = 82853.58062056 -82457.13847678
entropy T*S EENTRO = 0.13424873
eigenvalues EBANDS = -5267.90545270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51375827 eV
energy without entropy = -846.64800700 energy(sigma->0) = -846.55850785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.4924590E-02 (-0.5381685E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6601980 magnetization
Broyden mixing:
rms(total) = 0.63723E-01 rms(broyden)= 0.63449E-01
rms(prec ) = 0.75931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
2.5709 1.7974 0.9930 0.9930 0.9744 0.3809 0.3809 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78093.10726210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24104886
PAW double counting = 82762.11711516 -82365.64439557
entropy T*S EENTRO = 0.13545509
eigenvalues EBANDS = -5260.17528760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50883368 eV
energy without entropy = -846.64428876 energy(sigma->0) = -846.55398537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.9333314E-02 (-0.1536443E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6609670 magnetization
Broyden mixing:
rms(total) = 0.34470E-01 rms(broyden)= 0.34183E-01
rms(prec ) = 0.45128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0522
2.5626 2.2736 1.0514 1.0514 0.7636 0.7636 0.3776 0.3776 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78110.32264798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36927881
PAW double counting = 82502.78512217 -82106.24607425
entropy T*S EENTRO = 0.14208950
eigenvalues EBANDS = -5243.15176111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49950036 eV
energy without entropy = -846.64158987 energy(sigma->0) = -846.54686353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2696223E-02 (-0.1483272E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6624537 magnetization
Broyden mixing:
rms(total) = 0.27230E-01 rms(broyden)= 0.27045E-01
rms(prec ) = 0.37102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0292
2.4695 2.4695 1.0639 1.0639 0.9327 0.9327 0.3740 0.3740 0.3512 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78122.77703855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44117200
PAW double counting = 82338.29954427 -81941.71630468
entropy T*S EENTRO = 0.14379913
eigenvalues EBANDS = -5230.81246882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49680414 eV
energy without entropy = -846.64060327 energy(sigma->0) = -846.54473718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.8334663E-03 (-0.4598238E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6625989 magnetization
Broyden mixing:
rms(total) = 0.15814E-01 rms(broyden)= 0.15747E-01
rms(prec ) = 0.24217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0501
2.5696 2.5002 1.0954 1.0954 1.0935 1.0935 0.7329 0.3814 0.3814 0.3515
0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78129.87370386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46708296
PAW double counting = 82312.79742015 -81916.20188332
entropy T*S EENTRO = 0.14486410
eigenvalues EBANDS = -5223.75424320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49597067 eV
energy without entropy = -846.64083477 energy(sigma->0) = -846.54425871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.8433670E-03 (-0.2300340E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6620413 magnetization
Broyden mixing:
rms(total) = 0.10304E-01 rms(broyden)= 0.10287E-01
rms(prec ) = 0.17373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
2.9515 2.5654 1.1288 1.1288 1.3005 1.1664 0.8114 0.8114 0.3789 0.3789
0.3419 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78140.60351020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52266415
PAW double counting = 82315.19014395 -81918.58161130
entropy T*S EENTRO = 0.14488838
eigenvalues EBANDS = -5213.09388153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49681404 eV
energy without entropy = -846.64170242 energy(sigma->0) = -846.54511017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2793355E-02 (-0.1831460E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6615860 magnetization
Broyden mixing:
rms(total) = 0.76508E-02 rms(broyden)= 0.76179E-02
rms(prec ) = 0.11649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1298
3.2402 2.5688 1.7535 1.0967 1.0967 1.0761 0.8474 0.8474 0.8038 0.3788
0.3788 0.3423 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78152.67600269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56948429
PAW double counting = 82312.39722857 -81915.77637565
entropy T*S EENTRO = 0.14671349
eigenvalues EBANDS = -5201.08514790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49960740 eV
energy without entropy = -846.64632088 energy(sigma->0) = -846.54851189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3353733E-02 (-0.1400538E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6610079 magnetization
Broyden mixing:
rms(total) = 0.74188E-02 rms(broyden)= 0.73979E-02
rms(prec ) = 0.98006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
4.0479 2.6003 2.0774 1.1648 1.1648 1.1051 0.9058 0.9058 0.8495 0.5372
0.3788 0.3788 0.3418 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78159.67556264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58909528
PAW double counting = 82336.76889598 -81940.14931015
entropy T*S EENTRO = 0.14724549
eigenvalues EBANDS = -5194.10781758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50296113 eV
energy without entropy = -846.65020662 energy(sigma->0) = -846.55204296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3068658E-02 (-0.4566688E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6606505 magnetization
Broyden mixing:
rms(total) = 0.41189E-02 rms(broyden)= 0.41049E-02
rms(prec ) = 0.54535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
4.7867 2.6058 2.3150 1.1916 1.1916 1.0951 1.0951 0.8947 0.8947 0.7753
0.5378 0.3789 0.3789 0.3420 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78165.45334429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60179858
PAW double counting = 82352.02305067 -81955.40467885
entropy T*S EENTRO = 0.14792955
eigenvalues EBANDS = -5188.34527794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50602979 eV
energy without entropy = -846.65395934 energy(sigma->0) = -846.55533964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1940576E-02 (-0.1726501E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6604270 magnetization
Broyden mixing:
rms(total) = 0.30243E-02 rms(broyden)= 0.30211E-02
rms(prec ) = 0.38506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
5.2924 2.7267 2.5196 1.3571 1.3571 1.1234 1.1234 0.9577 0.9577 0.8127
0.8127 0.3788 0.3788 0.2570 0.3420 0.5238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78168.35491626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60550874
PAW double counting = 82365.30820173 -81968.69268993
entropy T*S EENTRO = 0.14792419
eigenvalues EBANDS = -5185.44649133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50797036 eV
energy without entropy = -846.65589455 energy(sigma->0) = -846.55727843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.1221319E-02 (-0.1086178E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6604782 magnetization
Broyden mixing:
rms(total) = 0.18867E-02 rms(broyden)= 0.18792E-02
rms(prec ) = 0.22920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
6.2024 2.7956 2.5399 1.8479 1.3476 1.1219 1.1219 0.9786 0.9786 0.9123
0.8007 0.8007 0.3788 0.3788 0.2570 0.3420 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78169.62672941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60278007
PAW double counting = 82372.06563579 -81975.45250087
entropy T*S EENTRO = 0.14770144
eigenvalues EBANDS = -5184.17057119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50919168 eV
energy without entropy = -846.65689312 energy(sigma->0) = -846.55842549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.5516535E-03 (-0.3102559E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6604171 magnetization
Broyden mixing:
rms(total) = 0.10334E-02 rms(broyden)= 0.10289E-02
rms(prec ) = 0.12773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
6.8625 2.9949 2.5390 2.1354 1.1272 1.1272 1.1484 1.1484 1.1593 0.9708
0.9708 0.8264 0.7377 0.3788 0.3788 0.2570 0.3420 0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78170.31945403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60253365
PAW double counting = 82368.86494050 -81972.25193566
entropy T*S EENTRO = 0.14773712
eigenvalues EBANDS = -5183.47805741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50974333 eV
energy without entropy = -846.65748045 energy(sigma->0) = -846.55898904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.2780896E-03 (-0.1506532E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6604272 magnetization
Broyden mixing:
rms(total) = 0.53055E-03 rms(broyden)= 0.52865E-03
rms(prec ) = 0.69014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
7.3517 3.2100 2.5304 2.2708 1.8303 0.9758 0.9758 1.0767 1.0767 1.1185
1.0304 0.9139 0.9139 0.7824 0.3788 0.3788 0.2570 0.3420 0.5382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78170.55289264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60221480
PAW double counting = 82366.99540561 -81970.38216838
entropy T*S EENTRO = 0.14770889
eigenvalues EBANDS = -5183.24478220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51002142 eV
energy without entropy = -846.65773031 energy(sigma->0) = -846.55925772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1344282E-03 (-0.6754575E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6604197 magnetization
Broyden mixing:
rms(total) = 0.40821E-03 rms(broyden)= 0.40737E-03
rms(prec ) = 0.49425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
7.5362 3.5173 2.4630 2.4630 2.0824 1.1193 1.1193 1.1889 0.9563 0.9563
1.0206 1.0206 0.9317 0.7593 0.7593 0.3788 0.3788 0.2570 0.3420 0.5387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78170.62754012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60226495
PAW double counting = 82366.47571897 -81969.86225937
entropy T*S EENTRO = 0.14765395
eigenvalues EBANDS = -5183.17048673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51015585 eV
energy without entropy = -846.65780980 energy(sigma->0) = -846.55937383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5347995E-04 (-0.3737091E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6604101 magnetization
Broyden mixing:
rms(total) = 0.26679E-03 rms(broyden)= 0.26658E-03
rms(prec ) = 0.31448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
7.7251 3.9523 2.5161 2.5161 2.5062 1.2272 1.1746 1.1746 1.1374 1.1374
1.0686 0.9606 0.9606 0.8104 0.8104 0.7405 0.3788 0.3788 0.2570 0.3420
0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78170.63094635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60224904
PAW double counting = 82366.13150515 -81969.51792343
entropy T*S EENTRO = 0.14758405
eigenvalues EBANDS = -5183.16717028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51020933 eV
energy without entropy = -846.65779338 energy(sigma->0) = -846.55940402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2518077E-04 (-0.3813619E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6604108 magnetization
Broyden mixing:
rms(total) = 0.23350E-03 rms(broyden)= 0.23206E-03
rms(prec ) = 0.26124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5617
7.9296 4.5040 2.8398 2.6264 2.0682 1.8064 1.1504 1.1504 1.0992 1.0992
0.9515 0.9515 0.9575 0.9575 0.8043 0.7828 0.7828 0.3788 0.3788 0.2570
0.3420 0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78170.62754590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60242564
PAW double counting = 82366.00912283 -81969.39540603
entropy T*S EENTRO = 0.14750613
eigenvalues EBANDS = -5183.17082968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51023451 eV
energy without entropy = -846.65774064 energy(sigma->0) = -846.55940322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4917201E-05 (-0.1348435E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6604108 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.20732151
-Hartree energ DENC = -78170.63398594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60245838
PAW double counting = 82365.62760771 -81969.01382862
entropy T*S EENTRO = 0.14750457
eigenvalues EBANDS = -5183.16448803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51023943 eV
energy without entropy = -846.65774400 energy(sigma->0) = -846.55940762
--------------------------------------------------------------------------------------------------------
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 -90.0766 2 -90.0930 3 -90.1321 4 -89.9073 5 -89.9599
6 -90.0900 7 -90.2995 8 -90.0293 9 -90.0496 10 -89.6676
11 -89.9068 12 -90.2092 13 -90.0878 14 -90.0290 15 -90.1992
16 -90.0541 17 -90.9338 18 -89.9114 19 -90.1642 20 -90.0591
21 -90.2352 22 -89.9966 23 -89.9827 24 -90.5526 25 -89.9122
26 -90.3175 27 -90.0701 28 -91.0284 29 -90.6553 30 -90.4168
31 -90.1572 32 -75.4612 33 -76.0730 34 -75.9687 35 -76.0057
36 -76.4585 37 -75.9229 38 -75.9647 39 -75.6574 40 -75.9710
41 -76.1080 42 -75.9930 43 -75.7283 44 -75.9529 45 -76.2490
46 -75.9279 47 -76.4819 48 -75.4435 49 -75.9217 50 -75.9243
51 -75.8647 52 -76.4459 53 -76.0376 54 -75.9809 55 -76.0912
56 -75.9788 57 -76.0759 58 -75.9891 59 -76.1295 60 -75.9248
61 -75.8951 62 -76.3454 63 -75.4502 64 -76.2383 65 -75.9313
66 -76.6894 67 -76.4924 68 -76.1810 69 -75.9339 70 -76.3845
71 -75.9914 72 -76.1730 73 -75.9852 74 -76.3239 75 -75.9949
76 -76.4946 77 -76.0443 78 -76.1728 79 -75.4486 80 -75.8629
81 -75.9134 82 -76.3596 83 -76.4974 84 -75.9709 85 -75.9616
86 -76.7117 87 -76.0012 88 -76.3161 89 -75.9976 90 -76.2163
91 -75.9337 92 -75.9706 93 -75.9460 94 -75.8767 95 -76.1853
96 -76.1585 97 -76.1243 98 -76.1254 99 -75.6955 100 -75.6916
101 -76.1583 102 -38.9424 103 -40.6918 104 -38.9556 105 -40.6710
106 -38.9250 107 -40.7197 108 -38.9439 109 -40.7258 110 -40.1552
111 -40.2291 112 -40.3695 113 -39.9640 114 -39.7232 115 -39.9612
116 -40.2169 117 -40.3144
E-fermi : -2.2902 XC(G=0): -6.1317 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1811 2.00000
2 -21.6645 2.00000
3 -21.5932 2.00000
4 -21.5041 2.00000
5 -21.4745 2.00000
6 -21.3672 2.00000
7 -21.3511 2.00000
8 -21.3329 2.00000
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10 -21.2572 2.00000
11 -21.2506 2.00000
12 -21.2341 2.00000
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98 -8.7097 2.00000
99 -8.5975 2.00000
100 -8.5623 2.00000
101 -8.5386 2.00000
102 -8.4916 2.00000
103 -8.4163 2.00000
104 -8.3742 2.00000
105 -8.2687 2.00000
106 -8.2340 2.00000
107 -8.1895 2.00000
108 -8.1046 2.00000
109 -8.0119 2.00000
110 -8.0050 2.00000
111 -7.9844 2.00000
112 -7.9748 2.00000
113 -7.8814 2.00000
114 -7.8659 2.00000
115 -7.8580 2.00000
116 -7.8142 2.00000
117 -7.8005 2.00000
118 -7.7850 2.00000
119 -7.7276 2.00000
120 -7.7015 2.00000
121 -7.6749 2.00000
122 -7.6309 2.00000
123 -7.6253 2.00000
124 -7.5854 2.00000
125 -7.5368 2.00000
126 -7.5148 2.00000
127 -7.4992 2.00000
128 -7.4788 2.00000
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130 -7.4324 2.00000
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132 -7.3755 2.00000
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134 -7.3141 2.00000
135 -7.3094 2.00000
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139 -6.9446 2.00000
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145 -5.7271 2.00000
146 -5.6494 2.00000
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148 -5.5527 2.00000
149 -5.4791 2.00000
150 -5.4485 2.00000
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153 -5.3666 2.00000
154 -5.3330 2.00000
155 -5.3170 2.00000
156 -5.2742 2.00000
157 -5.2530 2.00000
158 -5.2484 2.00000
159 -5.2264 2.00000
160 -5.1992 2.00000
161 -5.1733 2.00000
162 -5.1463 2.00000
163 -5.1254 2.00000
164 -5.1063 2.00000
165 -5.0915 2.00000
166 -5.0740 2.00000
167 -5.0274 2.00000
168 -4.9760 2.00000
169 -4.9424 2.00000
170 -4.9167 2.00000
171 -4.8886 2.00000
172 -4.8720 2.00000
173 -4.8680 2.00000
174 -4.8267 2.00000
175 -4.8076 2.00000
176 -4.7909 2.00000
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178 -4.7369 2.00000
179 -4.6923 2.00000
180 -4.6799 2.00000
181 -4.6507 2.00000
182 -4.6290 2.00000
183 -4.6224 2.00000
184 -4.6078 2.00000
185 -4.5648 2.00000
186 -4.5454 2.00000
187 -4.5328 2.00000
188 -4.5204 2.00000
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190 -4.4975 2.00000
191 -4.4869 2.00000
192 -4.4266 2.00000
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194 -4.3914 2.00000
195 -4.3836 2.00000
196 -4.3714 2.00000
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198 -4.3199 2.00000
199 -4.3110 2.00000
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201 -4.2290 2.00000
202 -4.1858 2.00000
203 -4.1630 2.00000
204 -4.1401 2.00000
205 -4.1263 2.00000
206 -4.1084 2.00000
207 -4.0921 2.00000
208 -4.0600 2.00000
209 -4.0444 2.00000
210 -4.0233 2.00000
211 -4.0144 2.00000
212 -4.0011 2.00000
213 -3.9559 2.00000
214 -3.9019 2.00000
215 -3.8692 2.00000
216 -3.8463 2.00000
217 -3.8390 2.00000
218 -3.7938 2.00000
219 -3.7649 2.00000
220 -3.7542 2.00000
221 -3.7436 2.00000
222 -3.7212 2.00000
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224 -3.6807 2.00000
225 -3.6441 2.00000
226 -3.6076 2.00000
227 -3.5942 2.00000
228 -3.5764 2.00000
229 -3.5700 2.00000
230 -3.5498 2.00000
231 -3.5389 2.00000
232 -3.5308 2.00000
233 -3.5123 2.00000
234 -3.4854 2.00000
235 -3.4575 2.00000
236 -3.4081 2.00000
237 -3.4025 2.00000
238 -3.3883 2.00000
239 -3.3617 2.00000
240 -3.3510 2.00000
241 -3.3444 2.00000
242 -3.2984 2.00000
243 -3.2819 2.00000
244 -3.2663 2.00000
245 -3.2322 2.00000
246 -3.2206 2.00000
247 -3.1769 2.00000
248 -3.1494 2.00000
249 -3.1417 2.00000
250 -3.1349 2.00000
251 -3.1076 2.00000
252 -3.1048 2.00000
253 -3.0660 2.00000
254 -3.0442 2.00000
255 -3.0158 2.00000
256 -2.9898 2.00001
257 -2.9810 2.00001
258 -2.9464 2.00004
259 -2.9426 2.00004
260 -2.9257 2.00007
261 -2.9200 2.00008
262 -2.8831 2.00023
263 -2.8665 2.00036
264 -2.8487 2.00057
265 -2.8340 2.00082
266 -2.8063 2.00160
267 -2.7455 2.00592
268 -2.7329 2.00755
269 -2.6763 2.01988
270 -2.6541 2.02736
271 -2.6413 2.03238
272 -2.5872 2.05663
273 -2.5357 2.07091
274 -2.5231 2.06971
275 -2.4864 2.04608
276 -2.4796 2.03750
277 -2.4424 1.95899
278 -2.4156 1.86357
279 -2.3898 1.73825
280 -2.3810 1.68777
281 2.7011 -0.00000
282 3.1151 0.00000
283 3.6317 0.00000
284 4.0164 0.00000
285 4.3677 0.00000
286 4.3828 0.00000
287 4.4625 0.00000
288 4.5651 0.00000
289 4.6665 0.00000
290 4.8487 0.00000
291 5.0003 0.00000
292 5.0056 0.00000
293 5.0990 0.00000
294 5.2389 0.00000
295 5.2989 0.00000
296 5.3493 0.00000
297 5.4064 0.00000
298 5.4572 0.00000
299 5.5030 0.00000
300 5.5642 0.00000
301 5.5727 0.00000
302 5.7206 0.00000
303 5.7773 0.00000
304 5.8246 0.00000
305 5.8782 0.00000
306 5.9568 0.00000
307 6.0151 0.00000
308 6.1296 0.00000
309 6.1562 0.00000
310 6.2186 0.00000
311 6.2408 0.00000
312 6.2869 0.00000
313 6.3258 0.00000
314 6.3637 0.00000
315 6.4302 0.00000
316 6.4443 0.00000
317 6.4750 0.00000
318 6.5017 0.00000
319 6.5472 0.00000
320 6.5792 0.00000
321 6.6139 0.00000
322 6.6302 0.00000
323 6.6404 0.00000
324 6.7042 0.00000
325 6.7364 0.00000
326 6.7867 0.00000
327 6.8025 0.00000
328 6.8342 0.00000
329 6.8658 0.00000
330 6.8954 0.00000
331 6.9300 0.00000
332 6.9505 0.00000
333 6.9711 0.00000
334 7.0038 0.00000
335 7.0344 0.00000
336 7.0831 0.00000
337 7.1158 0.00000
338 7.1334 0.00000
339 7.1683 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1629 2.00000
2 -21.6898 2.00000
3 -21.5675 2.00000
4 -21.5106 2.00000
5 -21.4425 2.00000
6 -21.4211 2.00000
7 -21.3916 2.00000
8 -21.3281 2.00000
9 -21.2544 2.00000
10 -21.2448 2.00000
11 -21.2191 2.00000
12 -21.1740 2.00000
13 -21.1365 2.00000
14 -21.1207 2.00000
15 -21.1041 2.00000
16 -21.0795 2.00000
17 -21.0225 2.00000
18 -20.9693 2.00000
19 -20.7850 2.00000
20 -20.7582 2.00000
21 -20.7247 2.00000
22 -20.7024 2.00000
23 -20.6530 2.00000
24 -20.6094 2.00000
25 -20.4778 2.00000
26 -20.4622 2.00000
27 -20.4321 2.00000
28 -20.4095 2.00000
29 -20.4030 2.00000
30 -20.3574 2.00000
31 -20.2490 2.00000
32 -20.2228 2.00000
33 -20.1910 2.00000
34 -20.1605 2.00000
35 -20.1408 2.00000
36 -20.1372 2.00000
37 -20.1154 2.00000
38 -20.0469 2.00000
39 -20.0066 2.00000
40 -19.9924 2.00000
41 -19.9410 2.00000
42 -19.9324 2.00000
43 -19.8945 2.00000
44 -19.8674 2.00000
45 -19.8434 2.00000
46 -19.8335 2.00000
47 -19.8013 2.00000
48 -19.7641 2.00000
49 -19.7611 2.00000
50 -19.7547 2.00000
51 -19.7346 2.00000
52 -19.7040 2.00000
53 -19.6912 2.00000
54 -19.6848 2.00000
55 -19.6679 2.00000
56 -19.6487 2.00000
57 -19.6409 2.00000
58 -19.6309 2.00000
59 -19.6300 2.00000
60 -19.6236 2.00000
61 -19.6209 2.00000
62 -19.6141 2.00000
63 -19.6094 2.00000
64 -19.5941 2.00000
65 -19.5781 2.00000
66 -19.5534 2.00000
67 -19.5443 2.00000
68 -19.5355 2.00000
69 -19.5328 2.00000
70 -19.4051 2.00000
71 -11.2805 2.00000
72 -11.1949 2.00000
73 -10.9786 2.00000
74 -10.8753 2.00000
75 -10.8381 2.00000
76 -10.6583 2.00000
77 -10.5076 2.00000
78 -10.4777 2.00000
79 -10.4377 2.00000
80 -10.3970 2.00000
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82 -10.3180 2.00000
83 -10.2937 2.00000
84 -10.1586 2.00000
85 -9.8418 2.00000
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88 -9.6581 2.00000
89 -9.3134 2.00000
90 -9.1442 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 57544.37406 57723.68000-69116.03575 11.99406 298.68319 -225.36356
Hartree 67691.96541 67448.97940-56970.24367 29.97847 288.30016 -105.87962
E(xc) -2610.99799 -2608.86520 -2610.68580 0.90709 -0.08175 -0.46806
Local ************************118192.85640 -17.74840 -588.42840 290.17718
n-local -802.86789 -794.46104 -778.21397 -9.43207 -1.16919 -2.68293
augment 337.32341 330.54976 328.88153 -0.43835 0.27512 2.76616
Kinetic 10564.26293 10456.00639 10426.32308 -9.11343 3.11758 41.26363
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2122287 -26.1071824 -43.5209693 6.1473708 0.6967145 -0.1871986
in kB -11.6767222 -18.8034798 -31.3456142 4.4275924 0.5018028 -0.1348282
external PRESSURE = -20.6086054 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
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.206E+01 -.146E+03 -.321E+03 -.501E+01 0.167E+03 0.335E+03 0.710E+01 -.211E+02 -.140E+02 0.180E-03 -.680E-04 -.703E-03
-.306E+02 0.588E+02 0.147E+03 0.358E+02 -.740E+02 -.136E+03 -.528E+01 0.152E+02 -.119E+02 -.874E-03 0.411E-04 -.628E-03
0.240E+02 0.221E+03 -.889E+03 -.306E+02 -.246E+03 0.903E+03 0.664E+01 0.248E+02 -.140E+02 0.359E-03 -.619E-04 0.730E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.834E-04 -.442E-04 -.107E-02
0.806E+02 0.118E+03 -.991E+03 -.932E+02 -.120E+03 0.102E+04 0.126E+02 0.275E+01 -.287E+02 0.347E-03 -.651E-04 0.127E-02
0.712E+02 -.475E+02 0.905E+03 -.933E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.451E-03 -.293E-03 0.125E-02
0.452E+02 -.571E+02 -.112E+03 -.564E+02 0.694E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.126E-03 0.874E-04 -.106E-02
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.417E-03 0.250E-03 -.605E-03
0.833E+01 0.416E+01 -.492E+03 -.900E+01 -.187E+02 0.481E+03 0.621E+00 0.145E+02 0.107E+02 -.550E-03 0.344E-03 -.836E-04
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.471E-03 0.483E-03 0.595E-03
-.601E+02 -.361E+02 0.815E+02 0.752E+02 0.482E+02 -.944E+02 -.151E+02 -.119E+02 0.129E+02 -.453E-03 0.291E-03 -.781E-03
-.508E+02 0.348E+02 0.360E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.396E-03 0.186E-03 -.868E-03
-.109E+03 0.610E+02 -.642E+03 0.129E+03 -.687E+02 0.650E+03 -.191E+02 0.774E+01 -.745E+01 -.564E-03 0.256E-03 0.162E-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 0.386E-03 0.232E-03 -.485E-03
0.465E+02 0.645E+02 -.178E+03 -.603E+02 -.778E+02 0.162E+03 0.129E+02 0.135E+02 0.176E+02 -.733E-03 0.342E-03 -.514E-03
0.126E+01 -.920E+02 0.656E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.417E+01 -.734E-03 0.270E-03 -.396E-03
0.284E+02 0.177E+02 -.389E+03 -.385E+02 -.111E+02 0.401E+03 0.102E+02 -.656E+01 -.122E+02 0.749E-04 0.177E-03 -.537E-03
-.358E+02 0.231E+02 0.128E+03 0.455E+02 -.305E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.872E-03 0.214E-04 -.614E-03
0.846E+02 -.111E+03 -.646E+03 -.103E+03 0.110E+03 0.626E+03 0.184E+02 0.108E+01 0.204E+02 0.819E-03 -.324E-03 0.868E-03
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.242E-03 0.212E-03 -.975E-03
0.287E+02 -.118E+03 -.865E+03 -.287E+01 0.947E+02 0.866E+03 -.256E+02 0.231E+02 -.179E+01 0.272E-03 -.137E-03 0.165E-02
0.858E+02 0.960E+02 -.918E+03 -.929E+02 -.101E+03 0.932E+03 0.678E+01 0.436E+01 -.141E+02 0.670E-03 -.524E-03 0.159E-02
0.169E+02 -.236E+02 -.509E+03 -.378E+02 0.500E+02 0.503E+03 0.208E+02 -.264E+02 0.646E+01 0.959E-03 -.658E-03 0.154E-03
-.757E+02 -.168E+03 -.945E+03 0.103E+03 0.162E+03 0.971E+03 -.277E+02 0.639E+01 -.261E+02 -.276E-03 0.335E-03 0.842E-03
-.120E+03 0.661E+01 -.921E+03 0.143E+03 0.241E+02 0.931E+03 -.230E+02 -.307E+02 -.107E+02 -.589E-03 -.710E-03 0.175E-02
0.759E+02 -.145E+03 -.682E+03 -.874E+02 0.167E+03 0.655E+03 0.114E+02 -.224E+02 0.266E+02 -.650E-03 0.304E-03 0.695E-03
-.113E+03 0.108E+03 -.923E+03 0.109E+03 -.144E+03 0.933E+03 0.408E+01 0.364E+02 -.953E+01 0.304E-03 -.601E-03 0.107E-02
0.145E+03 -.139E+03 -.850E+03 -.173E+03 0.162E+03 0.836E+03 0.280E+02 -.228E+02 0.153E+02 0.291E-03 -.595E-03 0.138E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.103E-03 0.842E-04 0.119E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.167E-04 -.991E-04 0.140E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.316E-04 -.727E-04 0.668E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.106E-04 0.824E-04 0.644E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.110E-03 -.150E-03 0.708E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.214E-04 -.445E-04 0.628E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.179E-03 -.265E-03 0.138E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.200E-04 0.116E-03 0.680E-04
-.268E+02 0.390E+02 -.276E+02 0.320E+02 -.423E+02 0.229E+02 -.523E+01 0.329E+01 0.471E+01 0.170E-03 -.118E-03 -.119E-03
0.450E+02 0.543E+02 -.943E+02 -.508E+02 -.589E+02 0.909E+02 0.576E+01 0.464E+01 0.342E+01 -.955E-04 0.823E-04 0.923E-04
0.486E+02 -.742E+02 -.146E+03 -.536E+02 0.807E+02 0.145E+03 0.499E+01 -.656E+01 0.553E+00 0.418E-04 0.162E-04 0.118E-03
-.257E+02 0.741E+02 -.159E+03 0.278E+02 -.818E+02 0.160E+03 -.216E+01 0.777E+01 -.255E+00 -.972E-04 0.320E-04 0.256E-03
0.246E+02 -.513E+01 -.192E+03 -.291E+02 0.263E+01 0.198E+03 0.445E+01 0.253E+01 -.623E+01 -.352E-03 -.165E-03 0.520E-03
-.769E+02 -.508E+02 -.164E+03 0.828E+02 0.558E+02 0.165E+03 -.612E+01 -.516E+01 -.140E+01 -.235E-03 -.332E-03 0.115E-03
-.324E+01 -.154E+01 -.193E+03 0.474E+01 0.629E+00 0.199E+03 -.163E+01 0.973E+00 -.741E+01 0.135E-05 -.767E-04 -.106E-03
0.340E+02 -.812E+02 -.201E+03 -.364E+02 0.875E+02 0.208E+03 0.210E+01 -.587E+01 -.622E+01 0.209E-04 0.169E-03 0.451E-03
-----------------------------------------------------------------------------------------------
-.897E+02 -.866E+02 0.448E+02 0.426E-13 0.426E-13 0.480E-11 0.897E+02 0.866E+02 -.448E+02 0.158E-02 -.378E-02 -.166E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.031531 0.035095 0.025736
3.58065 1.22216 7.20237 -0.059182 -0.052765 0.030498
2.96473 0.87103 14.27728 0.053378 0.018136 0.007379
0.91763 3.88766 3.51309 -0.027237 -0.005372 0.098996
0.84938 3.73618 10.84339 -0.142224 0.283481 -0.573490
3.36384 3.62790 5.36278 0.018946 0.005734 0.076137
3.32199 3.42505 12.59320 0.010318 -0.008894 0.065299
1.19462 6.16473 8.95528 -0.035501 -0.131442 0.106592
3.63807 6.09720 7.19090 0.023619 0.018362 0.108540
3.10333 5.83785 14.40699 0.008990 -0.093541 0.113828
1.04515 8.74535 3.44062 0.018771 -0.003389 0.106278
0.79931 8.55019 10.86674 0.267109 -0.071737 -0.043951
3.44327 8.50887 5.35962 -0.005664 -0.041645 0.107628
3.30877 8.19157 12.62221 -0.044046 0.134067 -0.063304
6.02722 1.70194 9.06670 0.054017 -0.089929 -0.218686
8.41137 0.97806 7.22696 0.069018 0.004160 0.012384
7.91865 1.18976 14.44611 -0.081668 -0.028655 0.027512
5.75312 3.60997 3.48643 0.010835 0.018066 0.100117
5.78579 4.15253 10.80634 -0.195469 0.866752 -0.331455
8.19149 3.40094 5.38287 0.024679 0.004551 0.094070
8.10329 3.44718 12.56176 -0.038652 0.016565 -0.027844
6.09912 6.62892 9.02959 -0.061496 -0.053743 0.122338
8.47371 5.90592 7.15372 -0.006730 0.034222 0.085742
7.94346 6.40076 15.29804 -0.215916 0.028003 0.059840
5.82431 8.48726 3.46446 -0.003871 0.018044 0.099999
5.68854 9.02657 10.85883 0.377643 -0.650774 0.547160
8.28989 8.29991 5.31138 0.007351 -0.007523 0.135677
8.13390 8.34693 12.77133 -0.039130 -0.008681 0.040583
9.39633 3.78865 15.24041 0.025301 -0.001554 -0.017783
5.31066 2.11312 15.31086 -0.021679 0.174388 0.072468
6.05665 4.73563 16.91073 0.991967 -0.641075 -0.469942
0.63546 0.18203 2.42785 -0.012485 -0.006969 -0.035676
0.73207 0.31376 10.27931 -0.124972 0.007524 -0.082190
2.87554 2.37976 6.29488 -0.006403 0.044312 -0.024781
2.99692 1.83934 12.95249 0.006755 0.106347 0.027505
1.44258 2.65182 2.52740 0.008019 0.003565 -0.047099
1.45982 2.72874 9.72879 -0.028308 -0.074234 -0.032056
4.01271 4.80434 6.28263 0.007201 -0.110597 -0.061122
3.44871 4.31565 13.96447 0.008096 -0.051884 -0.043193
4.47080 3.04400 4.31939 0.060739 -0.023331 -0.056303
4.30768 3.68722 11.26732 -0.537209 -0.647225 1.437539
2.10813 4.27747 4.56105 -0.072865 0.018866 -0.060347
1.86636 3.95530 12.05809 0.003616 0.001264 0.025274
2.54297 0.71836 8.35384 0.042041 -0.000960 -0.028229
1.46978 0.73668 14.91980 0.030924 0.023334 0.012076
0.07447 1.44374 7.88135 -0.021545 0.026101 -0.042138
8.72920 2.25633 15.40558 0.003558 0.035246 0.028480
0.43282 5.10407 2.57692 0.004215 -0.000481 -0.024074
0.62879 5.16990 10.11027 -0.209017 0.090712 -0.297695
2.94232 7.26556 6.29074 -0.023422 0.083945 -0.069798
3.64804 6.70283 13.13296 0.057134 0.096771 -0.102917
1.55355 7.46494 2.50534 0.001839 -0.015697 -0.039171
1.34154 7.61766 9.66182 -0.033907 0.076145 0.045269
4.04763 9.70253 6.29233 0.017301 -0.065144 -0.047362
3.62326 9.18888 13.87195 -0.014648 -0.001952 -0.020626
4.58206 7.92083 4.35471 0.066771 0.006267 -0.048298
4.22387 8.51366 11.33720 0.384376 0.226880 -0.444571
2.21342 9.14452 4.50882 -0.072303 0.019937 -0.061179
1.76124 8.45822 12.17882 0.032342 -0.028370 0.019133
2.63791 5.65983 8.40368 0.022213 0.018936 -0.053414
0.21787 6.29261 7.66720 0.003382 0.041866 -0.052680
9.10833 5.32041 15.86173 -0.134422 0.003274 -0.002434
5.37499 9.65934 2.45523 0.032771 -0.019461 -0.033418
5.54627 0.81586 10.35004 0.081749 -0.050801 0.240400
7.90330 1.93310 6.01566 -0.023667 0.066532 -0.033936
7.61195 1.95024 13.02076 -0.008893 0.019838 0.001136
6.27660 2.34148 2.54339 -0.002415 -0.010776 -0.040624
6.35765 3.19769 9.61702 0.054630 -0.048037 0.190087
8.50401 4.36893 6.64983 -0.003315 -0.109667 -0.089154
8.90917 4.19343 13.73474 0.004203 0.014306 0.070484
9.43985 3.24281 4.36181 0.098570 -0.018075 -0.079546
9.16057 3.21527 11.41894 1.172504 -0.277986 -1.794311
6.91752 3.98328 4.56456 -0.074655 0.020783 -0.058171
6.81762 4.26093 12.05823 0.033143 -0.010880 0.042468
7.33201 0.98390 8.43668 -0.099662 0.030955 0.061496
6.50869 0.93337 15.26411 -0.044709 0.178310 0.047975
4.89063 1.84584 7.92346 0.036572 0.016054 0.048120
3.84767 1.43633 15.54122 0.050872 0.031525 0.007886
5.33828 4.79881 2.48351 0.016782 0.010937 -0.054238
5.66636 5.67604 10.26968 -0.180590 0.023857 -0.312619
7.98832 6.81285 5.89714 -0.019283 0.073771 -0.068381
8.02901 7.00811 13.74597 -0.046027 -0.055728 0.103290
6.31671 7.20436 2.52549 0.008706 -0.002607 -0.035872
6.25662 8.12866 9.63391 -0.011581 0.109591 -0.061754
8.60621 9.23844 6.60336 0.005163 -0.079774 -0.066640
8.62787 9.53652 13.90203 -0.009761 0.006924 0.003968
9.53717 8.16664 4.29089 0.097092 -0.004311 -0.077558
9.06503 8.10797 11.39279 -0.807387 0.201823 1.798480
7.01990 8.89665 4.49628 -0.084318 0.052548 -0.081365
6.69688 8.85607 12.17024 0.003836 0.005393 0.018193
7.50172 6.09504 8.43550 0.003704 -0.018360 -0.029993
6.54598 5.56076 15.55364 0.129242 0.238181 0.120831
5.00684 6.67406 7.83667 -0.033736 0.013318 -0.083909
3.88258 6.04099 15.82980 0.188358 -0.550995 -0.734317
5.49952 3.27472 16.42178 -0.312546 -0.176715 -0.182961
5.30772 2.70306 13.76806 0.004320 -0.015633 0.042413
8.10391 7.62440 16.38584 -0.012025 -0.023740 -0.038577
1.17916 3.55551 15.74070 -0.015799 -0.025767 -0.015114
1.55863 6.33979 14.56535 -0.148303 0.037752 0.005294
7.37233 4.22138 17.78945 0.367870 0.232032 0.145163
5.13879 5.57449 17.96174 -0.251740 0.195520 1.294840
0.94317 1.12583 2.52410 -0.000941 -0.006981 0.007096
1.88421 2.93589 1.71068 0.006536 -0.012118 0.022762
0.87289 5.99837 2.57787 -0.000998 -0.010005 0.012775
1.98471 7.71363 1.67129 0.000849 -0.009067 0.037472
5.71013 0.85173 2.54231 0.001044 -0.016389 -0.010639
6.65283 2.60701 1.68821 0.002101 -0.006545 0.028414
5.71277 5.72099 2.54868 0.005400 -0.008573 0.010310
6.70632 7.45709 1.67235 0.008133 -0.011394 0.034169
5.98316 2.27212 13.19570 -0.041790 0.011381 0.054313
0.79269 0.18052 14.48694 -0.037179 -0.025825 -0.022126
7.50448 8.38549 16.29315 0.035797 -0.035976 0.002382
1.42077 2.60410 15.75758 -0.006108 0.038171 -0.005093
1.03889 6.01694 15.32879 -0.031369 0.029054 -0.003251
8.08963 4.86508 17.94883 -0.220790 -0.145225 -0.049152
5.37541 5.42745 18.91576 -0.133687 0.066712 -1.059483
3.63077 6.68980 16.48552 -0.207631 0.388788 0.353720
-----------------------------------------------------------------------------------
total drift: -0.017821 -0.011563 0.014276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5102394303 eV
energy without entropy= -846.6577439974 energy(sigma->0) = -846.55940762
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.606 0.923 0.467 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.989 0.505 2.124
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.998 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 0.925 0.450 1.991
25 0.629 0.982 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 1.921
29 0.622 0.947 0.465 2.033
30 0.623 0.964 0.484 2.071
31 0.620 0.950 0.473 2.043
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.214
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 4.235
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 4.246
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 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 2.991 0.007 4.237
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 1.233 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 2.947 0.006 4.196
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 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.947 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 4.195
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 1.240 2.960 0.006 4.206
93 1.230 3.008 0.005 4.243
94 1.239 2.981 0.010 4.231
95 1.228 2.997 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 2.948 0.010 4.204
101 1.246 2.946 0.011 4.202
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 0.148 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 0.147 0.005 0.000 0.152
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.13 239.24 16.08 363.46
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): 1066.589
User time (sec): 867.360
System time (sec): 199.229
Elapsed time (sec): 1067.359
Maximum memory used (kb): 946492.
Average memory used (kb): N/A
Minor page faults: 330933
Major page faults: 0
Voluntary context switches: 24136