./iterations/neb0_image09_iter33_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 06:33:33
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 0.305 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.537- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.599 0.615- 94 1.62 39 1.62 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 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 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 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 0.814 0.658 0.653- 97 1.64 92 1.64 82 1.66 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.544 0.218 0.653- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.624 0.484 0.722- 95 1.64 101 1.65 92 1.66 100 1.67
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 0.307 0.190 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 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 0.075 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 0.375 0.689 0.560- 14 1.61 10 1.64
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 0.944 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 0.932 0.545 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.652- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 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 0.823 0.719 0.587- 28 1.66 24 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.618 0.674- 117 0.98 10 1.62
95 0.560 0.338 0.700- 30 1.61 31 1.64
96 0.544 0.278 0.588- 110 0.98 30 1.65
97 0.832 0.783 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.159 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.434 0.761- 115 0.97 31 1.67
101 0.525 0.571 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.502 0.766- 100 0.97
116 0.551 0.558 0.806- 101 0.97
117 0.372 0.684 0.704- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304500050 0.089794770 0.609540970
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341087420 0.351626210 0.537473080
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317762430 0.598901720 0.614600040
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339388360 0.841484070 0.538666070
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811957350 0.122463370 0.616824690
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831698530 0.353867140 0.536248390
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814353130 0.657625910 0.653162440
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834489930 0.856138690 0.545361570
0.964283090 0.388994750 0.650510930
0.543975610 0.217919800 0.653322650
0.624355240 0.484057310 0.721842280
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307356180 0.189598550 0.553200530
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354099250 0.442640610 0.595956420
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191524030 0.405995540 0.514725580
0.260968990 0.073721060 0.356579720
0.151107330 0.075461830 0.636768410
0.007642540 0.148162020 0.336411780
0.895558040 0.231843330 0.657752220
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374527400 0.688656940 0.560410310
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371861370 0.943620740 0.591978180
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180537770 0.867736170 0.519805890
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931960370 0.545236120 0.677204090
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781050010 0.200352200 0.555899200
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914261890 0.430359090 0.586311350
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699667940 0.437359360 0.514795120
0.752439570 0.100971920 0.360115750
0.667507510 0.098547890 0.651993850
0.501895550 0.189427200 0.338209490
0.394774790 0.147564100 0.663369600
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823281720 0.719004020 0.586989280
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884865580 0.978800560 0.593556950
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687239870 0.908841030 0.519573040
0.769855280 0.625497020 0.360065400
0.671230850 0.573332450 0.664750170
0.513820880 0.684917630 0.334504850
0.399449260 0.618272160 0.674267490
0.560352300 0.337600400 0.700493270
0.544292840 0.277581850 0.587538550
0.831882840 0.782575130 0.699457830
0.121021180 0.365158470 0.671852630
0.158548040 0.650769980 0.621727290
0.758249040 0.433593100 0.760734260
0.525038020 0.571447480 0.766091250
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
0.613648130 0.232918130 0.563408850
0.081387660 0.018407190 0.618379420
0.770346170 0.860382900 0.695536490
0.145942210 0.267556110 0.672662410
0.106160920 0.617861590 0.654641860
0.829332620 0.502476930 0.766475810
0.551126430 0.557785710 0.805569260
0.371734840 0.684149550 0.703518100
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
0.30450005 0.08979477 0.60954097
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34108742 0.35162621 0.53747308
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31776243 0.59890172 0.61460004
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33938836 0.84148407 0.53866607
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81195735 0.12246337 0.61682469
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83169853 0.35386714 0.53624839
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81435313 0.65762591 0.65316244
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83448993 0.85613869 0.54536157
0.96428309 0.38899475 0.65051093
0.54397561 0.21791980 0.65332265
0.62435524 0.48405731 0.72184228
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30735618 0.18959855 0.55320053
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35409925 0.44264061 0.59595642
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19152403 0.40599554 0.51472558
0.26096899 0.07372106 0.35657972
0.15110733 0.07546183 0.63676841
0.00764254 0.14816202 0.33641178
0.89555804 0.23184333 0.65775222
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37452740 0.68865694 0.56041031
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37186137 0.94362074 0.59197818
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18053777 0.86773617 0.51980589
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93196037 0.54523612 0.67720409
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78105001 0.20035220 0.55589920
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91426189 0.43035909 0.58631135
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69966794 0.43735936 0.51479512
0.75243957 0.10097192 0.36011575
0.66750751 0.09854789 0.65199385
0.50189555 0.18942720 0.33820949
0.39477479 0.14756410 0.66336960
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82328172 0.71900402 0.58698928
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88486558 0.97880056 0.59355695
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68723987 0.90884103 0.51957304
0.76985528 0.62549702 0.36006540
0.67123085 0.57333245 0.66475017
0.51382088 0.68491763 0.33450485
0.39944926 0.61827216 0.67426749
0.56035230 0.33760040 0.70049327
0.54429284 0.27758185 0.58753855
0.83188284 0.78257513 0.69945783
0.12102118 0.36515847 0.67185263
0.15854804 0.65076998 0.62172729
0.75824904 0.43359310 0.76073426
0.52503802 0.57144748 0.76609125
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
0.61364813 0.23291813 0.56340885
0.08138766 0.01840719 0.61837942
0.77034617 0.86038290 0.69553649
0.14594221 0.26755611 0.67266241
0.10616092 0.61786159 0.65464186
0.82933262 0.50247693 0.76647581
0.55112643 0.55778571 0.80556926
0.37173484 0.68414955 0.70351810
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96714593 0.87498897 14.28013079
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32366497 3.42635831 12.59174733
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09637880 5.83589001 14.39865307
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30710878 8.19969005 12.61969631
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91197224 1.19332227 14.45077145
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10433662 3.44819465 12.56305568
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93531749 6.40811731 15.30208063
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13153691 8.34248936 12.77655635
9.39628300 3.79048932 15.23996190
5.30067242 2.12348027 15.30583398
6.08391725 4.71680933 16.91108995
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99497697 1.84750894 12.96020499
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.45045640 4.31323175 13.96187630
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86627144 3.95615046 12.05882618
2.54296535 0.71836160 8.35383557
1.47243818 0.73532422 14.91800654
0.07447136 1.44373813 7.88134753
8.72660412 2.25915560 15.40960853
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64951483 6.71049359 13.12911341
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62353618 9.19494245 13.86867537
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75921780 8.45549892 12.17784605
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08132007 5.31295523 15.86532072
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61080123 1.95229595 13.02342857
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90886042 4.19355669 13.73591469
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81778830 4.26176956 12.06045534
7.33201195 0.98390270 8.43667655
6.50440678 0.96028218 15.27470328
4.89063085 1.84583925 7.92346370
3.84681188 1.43791181 15.54121071
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02232053 7.00620525 13.75179702
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62241337 9.53774587 13.90566229
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69668521 8.85603783 12.17239092
7.50171620 6.09504312 8.43549697
6.54068820 5.58673486 15.57355426
5.00683508 6.67405656 7.83667258
3.89236141 6.02464177 15.79652299
5.46025212 3.28968633 16.41093217
5.30376361 2.70484637 13.76466514
8.10613260 7.62566249 16.38667421
1.17926910 3.55822098 15.73994842
1.54494284 6.34131093 14.56562800
7.38862129 4.22506992 17.82223881
5.11613848 5.56836711 17.94774066
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
5.97958375 2.26962879 13.19936225
0.79306740 0.17936555 14.48719517
7.50649959 8.38384630 16.29480632
1.42210760 2.60715235 15.75891969
1.03446598 6.02064105 15.33674001
8.08128244 4.89629600 17.95675000
5.37035229 5.43524245 18.87261884
3.62230324 6.66657214 16.48179692
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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 1352
Maximum index for augmentation-charges 1353 (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) : 0.4236119E+04 (-0.2386244E+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 = 46154.18601468
-Hartree energ DENC = -76260.93243133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87982419
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01388982
eigenvalues EBANDS = -1930.08860927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.11860448 eV
energy without entropy = 4236.10471467 energy(sigma->0) = 4236.11397454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662575E+04 (-0.4562181E+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 = 46154.18601468
-Hartree energ DENC = -76260.93243133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87982419
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01172686
eigenvalues EBANDS = -6592.66095775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.45590695 eV
energy without entropy = -426.46763381 energy(sigma->0) = -426.45981590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163521E+03 (-0.5141518E+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 = 46154.18601468
-Hartree energ DENC = -76260.93243133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87982419
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17443371
eigenvalues EBANDS = -7109.17577930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.80802165 eV
energy without entropy = -942.98245536 energy(sigma->0) = -942.86616622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238414E+02 (-0.1233860E+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 = 46154.18601468
-Hartree energ DENC = -76260.93243133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87982419
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18058170
eigenvalues EBANDS = -7121.56606589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19216025 eV
energy without entropy = -955.37274195 energy(sigma->0) = -955.25235415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4076642E+00 (-0.4071176E+00)
number of electron 560.0000427 magnetization
augmentation part 51.8757342 magnetization
Broyden mixing:
rms(total) = 0.81239E+01 rms(broyden)= 0.81183E+01
rms(prec ) = 0.84366E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -76260.93243133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87982419
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18008342
eigenvalues EBANDS = -7121.97323184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59982447 eV
energy without entropy = -955.77990790 energy(sigma->0) = -955.65985228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079399E+03 (-0.4711789E+02)
number of electron 560.0000353 magnetization
augmentation part 42.2366756 magnetization
Broyden mixing:
rms(total) = 0.37639E+01 rms(broyden)= 0.37615E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -77587.67673101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.71444306
PAW double counting = 45895.28497168 -45498.64238294
entropy T*S EENTRO = 0.07048906
eigenvalues EBANDS = -5747.31387258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.65989705 eV
energy without entropy = -847.73038611 energy(sigma->0) = -847.68339340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6097582E+00 (-0.1473139E+01)
number of electron 560.0000351 magnetization
augmentation part 41.5535675 magnetization
Broyden mixing:
rms(total) = 0.14814E+01 rms(broyden)= 0.14811E+01
rms(prec ) = 0.15117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
1.2860 1.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -77805.88852877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.84634656
PAW double counting = 65490.34856223 -65093.37834901
entropy T*S EENTRO = 0.11325119
eigenvalues EBANDS = -5539.99460668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05013881 eV
energy without entropy = -847.16339000 energy(sigma->0) = -847.08788921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3230852E+00 (-0.2021359E+00)
number of electron 560.0000356 magnetization
augmentation part 41.7697278 magnetization
Broyden mixing:
rms(total) = 0.60633E+00 rms(broyden)= 0.60624E+00
rms(prec ) = 0.62525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
1.0705 1.0705 2.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -77920.94748181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.90411002
PAW double counting = 75909.20544703 -75512.25454970
entropy T*S EENTRO = 0.04799700
eigenvalues EBANDS = -5428.58576177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72705357 eV
energy without entropy = -846.77505057 energy(sigma->0) = -846.74305257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.9482249E-01 (-0.7116467E-01)
number of electron 560.0000356 magnetization
augmentation part 41.7013552 magnetization
Broyden mixing:
rms(total) = 0.15006E+00 rms(broyden)= 0.14979E+00
rms(prec ) = 0.16544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
2.4662 1.1322 1.1322 0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78037.44476068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.96673312
PAW double counting = 82779.43383541 -82383.03440797
entropy T*S EENTRO = 0.05948365
eigenvalues EBANDS = -5316.51630027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63223108 eV
energy without entropy = -846.69171472 energy(sigma->0) = -846.65205896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.6533602E-02 (-0.1696589E-01)
number of electron 560.0000355 magnetization
augmentation part 41.6659063 magnetization
Broyden mixing:
rms(total) = 0.13016E+00 rms(broyden)= 0.12960E+00
rms(prec ) = 0.14452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
2.5054 1.2574 1.0772 0.7772 0.5679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78066.45850793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02620957
PAW double counting = 83211.89812909 -82815.52592045
entropy T*S EENTRO = 0.07312174
eigenvalues EBANDS = -5288.54191516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62569747 eV
energy without entropy = -846.69881921 energy(sigma->0) = -846.65007139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.2941027E-01 (-0.3600482E-02)
number of electron 560.0000356 magnetization
augmentation part 41.6617121 magnetization
Broyden mixing:
rms(total) = 0.86681E-01 rms(broyden)= 0.86234E-01
rms(prec ) = 0.10527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
2.5081 1.4927 1.0165 0.7929 0.7929 0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78077.82692356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22573816
PAW double counting = 83129.17413426 -82732.76592609
entropy T*S EENTRO = 0.10748806
eigenvalues EBANDS = -5277.41398371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59628720 eV
energy without entropy = -846.70377526 energy(sigma->0) = -846.63211656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.1956123E-01 (-0.6603106E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6637985 magnetization
Broyden mixing:
rms(total) = 0.72688E-01 rms(broyden)= 0.72381E-01
rms(prec ) = 0.83383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
2.5454 1.5630 1.0397 1.0024 1.0024 0.4018 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78086.83858007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32622270
PAW double counting = 82915.47442706 -82519.02056791
entropy T*S EENTRO = 0.13014075
eigenvalues EBANDS = -5268.55155418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57672597 eV
energy without entropy = -846.70686672 energy(sigma->0) = -846.62010622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.8387410E-02 (-0.4672793E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6646099 magnetization
Broyden mixing:
rms(total) = 0.46088E-01 rms(broyden)= 0.45919E-01
rms(prec ) = 0.55864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
2.5688 1.6051 1.1149 1.1149 1.0580 0.5039 0.4305 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78097.40349056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44070622
PAW double counting = 82783.50525344 -82387.00844755
entropy T*S EENTRO = 0.13414318
eigenvalues EBANDS = -5258.13968896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56833856 eV
energy without entropy = -846.70248174 energy(sigma->0) = -846.61305295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.4345037E-02 (-0.1576914E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6644255 magnetization
Broyden mixing:
rms(total) = 0.24458E-01 rms(broyden)= 0.24399E-01
rms(prec ) = 0.36365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
2.5159 2.3233 1.0206 1.0206 0.9960 0.9960 0.5362 0.4269 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78107.48912004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52046979
PAW double counting = 82679.63280633 -82283.10681188
entropy T*S EENTRO = 0.13840134
eigenvalues EBANDS = -5248.16292473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56399353 eV
energy without entropy = -846.70239486 energy(sigma->0) = -846.61012730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.1946851E-02 (-0.2378232E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6642073 magnetization
Broyden mixing:
rms(total) = 0.58640E-01 rms(broyden)= 0.58316E-01
rms(prec ) = 0.76775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
2.5418 2.1461 1.1413 1.1413 0.9789 0.9789 0.5854 0.4191 0.4191 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78121.75080774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61513685
PAW double counting = 82467.96689279 -82071.39687708
entropy T*S EENTRO = 0.14368516
eigenvalues EBANDS = -5234.04715603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56594038 eV
energy without entropy = -846.70962553 energy(sigma->0) = -846.61383543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.4921603E-02 (-0.1198423E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6626830 magnetization
Broyden mixing:
rms(total) = 0.19602E-01 rms(broyden)= 0.19321E-01
rms(prec ) = 0.27855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
2.5998 2.2437 1.3378 1.3378 1.0216 1.0216 0.7826 0.5222 0.4191 0.4191
0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78124.07080649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62289834
PAW double counting = 82492.53936651 -82095.97197938
entropy T*S EENTRO = 0.14335200
eigenvalues EBANDS = -5231.72703542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56101877 eV
energy without entropy = -846.70437077 energy(sigma->0) = -846.60880277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1192874E-02 (-0.5012808E-03)
number of electron 560.0000355 magnetization
augmentation part 41.6621895 magnetization
Broyden mixing:
rms(total) = 0.13061E-01 rms(broyden)= 0.12901E-01
rms(prec ) = 0.19543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0982
2.7149 2.5096 1.3228 1.3228 1.0860 1.0860 0.8033 0.8033 0.4255 0.4255
0.4536 0.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78134.40026224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67155765
PAW double counting = 82457.71720341 -82061.13061483
entropy T*S EENTRO = 0.14415739
eigenvalues EBANDS = -5221.46743870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56221165 eV
energy without entropy = -846.70636904 energy(sigma->0) = -846.61026411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.1767744E-02 (-0.2238203E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6627980 magnetization
Broyden mixing:
rms(total) = 0.97569E-02 rms(broyden)= 0.97102E-02
rms(prec ) = 0.15254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
3.0908 2.5512 1.4959 1.4959 1.1789 1.1789 0.8874 0.7802 0.7802 0.4219
0.4219 0.4441 0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78143.43774486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70198936
PAW double counting = 82422.92363710 -82026.32176439
entropy T*S EENTRO = 0.14672740
eigenvalues EBANDS = -5212.48000966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56397939 eV
energy without entropy = -846.71070679 energy(sigma->0) = -846.61288853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3559325E-02 (-0.2554716E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6632064 magnetization
Broyden mixing:
rms(total) = 0.11684E-01 rms(broyden)= 0.11658E-01
rms(prec ) = 0.15250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
3.6050 2.5981 1.4540 1.4540 1.4540 1.1164 0.9712 0.9712 0.6646 0.6646
0.4202 0.4202 0.4377 0.2264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78152.13056556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72814491
PAW double counting = 82424.68190775 -82028.07303146
entropy T*S EENTRO = 0.14722096
eigenvalues EBANDS = -5203.82440099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56753872 eV
energy without entropy = -846.71475967 energy(sigma->0) = -846.61661237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2680738E-02 (-0.8481955E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6625378 magnetization
Broyden mixing:
rms(total) = 0.65834E-02 rms(broyden)= 0.65588E-02
rms(prec ) = 0.83125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
3.7605 2.5995 2.1225 1.2463 1.2463 1.0252 0.9913 0.9913 0.7717 0.6961
0.6961 0.4210 0.4210 0.4407 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78158.04438284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74497673
PAW double counting = 82442.33973546 -82045.73129983
entropy T*S EENTRO = 0.14795033
eigenvalues EBANDS = -5197.93038498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57021946 eV
energy without entropy = -846.71816978 energy(sigma->0) = -846.61953623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1512425E-02 (-0.4849809E-04)
number of electron 560.0000355 magnetization
augmentation part 41.6618947 magnetization
Broyden mixing:
rms(total) = 0.60730E-02 rms(broyden)= 0.60099E-02
rms(prec ) = 0.77812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
4.1661 2.6152 1.9509 1.4377 1.4377 1.0790 1.0046 1.0046 0.8819 0.8819
0.6603 0.6603 0.4207 0.4207 0.4394 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78160.45157377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75065395
PAW double counting = 82464.65363432 -82068.04896964
entropy T*S EENTRO = 0.14809213
eigenvalues EBANDS = -5195.52675455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57173188 eV
energy without entropy = -846.71982401 energy(sigma->0) = -846.62109592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1424902E-02 (-0.3167050E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6617072 magnetization
Broyden mixing:
rms(total) = 0.29925E-02 rms(broyden)= 0.29529E-02
rms(prec ) = 0.41030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
5.0937 2.6529 2.3107 1.4897 1.4897 0.9946 0.9946 0.9784 0.9557 0.9557
0.6984 0.6984 0.5993 0.4208 0.4208 0.4377 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78162.81254643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75597478
PAW double counting = 82468.25097652 -82071.64736996
entropy T*S EENTRO = 0.14845467
eigenvalues EBANDS = -5193.17183203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57315678 eV
energy without entropy = -846.72161145 energy(sigma->0) = -846.62264167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.1002785E-02 (-0.1175063E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6616019 magnetization
Broyden mixing:
rms(total) = 0.20358E-02 rms(broyden)= 0.20299E-02
rms(prec ) = 0.26256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
5.8436 2.6928 2.4191 1.3875 1.3875 1.2689 1.0769 1.0769 0.9496 0.7617
0.7617 0.8137 0.7311 0.4208 0.4208 0.4395 0.5074 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78164.45459121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75754013
PAW double counting = 82478.38344240 -82081.78169156
entropy T*S EENTRO = 0.14827986
eigenvalues EBANDS = -5191.53032486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57415957 eV
energy without entropy = -846.72243943 energy(sigma->0) = -846.62358619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.4562241E-03 (-0.4866781E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6616790 magnetization
Broyden mixing:
rms(total) = 0.12245E-02 rms(broyden)= 0.12201E-02
rms(prec ) = 0.15784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
6.4760 2.6122 2.6122 1.7316 1.3908 1.3908 1.1055 1.1055 1.0287 0.8530
0.8530 0.7456 0.7456 0.6328 0.4208 0.4208 0.5419 0.4389 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78165.18358537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75761579
PAW double counting = 82480.86416545 -82084.26310710
entropy T*S EENTRO = 0.14821245
eigenvalues EBANDS = -5190.80110267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57461579 eV
energy without entropy = -846.72282824 energy(sigma->0) = -846.62401994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3429084E-03 (-0.2276078E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6616990 magnetization
Broyden mixing:
rms(total) = 0.10159E-02 rms(broyden)= 0.10066E-02
rms(prec ) = 0.12562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
7.3258 3.0573 2.5453 2.2693 1.3957 1.3957 1.0903 1.0903 1.0842 1.0218
0.7814 0.7814 0.7463 0.7463 0.6956 0.4208 0.4208 0.4384 0.5295 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78165.54670484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75707355
PAW double counting = 82480.65300398 -82084.05256953
entropy T*S EENTRO = 0.14811323
eigenvalues EBANDS = -5190.43706076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57495870 eV
energy without entropy = -846.72307193 energy(sigma->0) = -846.62432978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1920478E-03 (-0.1116858E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6616987 magnetization
Broyden mixing:
rms(total) = 0.60136E-03 rms(broyden)= 0.60098E-03
rms(prec ) = 0.74181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
7.5075 3.0412 2.5093 2.5093 1.3577 1.3577 1.1864 1.1864 1.0908 1.0908
0.8145 0.8145 0.8614 0.7757 0.7757 0.6860 0.4208 0.4208 0.4386 0.5284
0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78165.80877176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75672953
PAW double counting = 82479.81647433 -82083.21632357
entropy T*S EENTRO = 0.14809353
eigenvalues EBANDS = -5190.17453848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57515075 eV
energy without entropy = -846.72324428 energy(sigma->0) = -846.62451526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5061703E-04 (-0.7437145E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6616516 magnetization
Broyden mixing:
rms(total) = 0.32073E-03 rms(broyden)= 0.31831E-03
rms(prec ) = 0.37859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
7.5755 3.4258 2.4686 2.4686 1.6249 1.3107 1.3107 1.2126 1.0527 1.0527
0.8227 0.8227 0.7815 0.7815 0.8100 0.8100 0.6694 0.4208 0.4208 0.4385
0.5312 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78165.82294190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75701605
PAW double counting = 82478.71488903 -82082.11452754
entropy T*S EENTRO = 0.14807125
eigenvalues EBANDS = -5190.16089392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57520136 eV
energy without entropy = -846.72327261 energy(sigma->0) = -846.62455845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2817842E-04 (-0.2470101E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6616705 magnetization
Broyden mixing:
rms(total) = 0.37640E-03 rms(broyden)= 0.37557E-03
rms(prec ) = 0.49251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
7.8115 3.7265 2.5676 2.5676 2.0029 1.3510 1.3510 1.0785 1.0785 1.0912
1.0912 0.8060 0.8060 0.8856 0.8856 0.8025 0.8025 0.6861 0.4208 0.4208
0.4385 0.5300 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78165.81644415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75661488
PAW double counting = 82478.76073820 -82082.16035907
entropy T*S EENTRO = 0.14803684
eigenvalues EBANDS = -5190.16700191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57522954 eV
energy without entropy = -846.72326639 energy(sigma->0) = -846.62457516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1355320E-04 (-0.1489767E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6616656 magnetization
Broyden mixing:
rms(total) = 0.19068E-03 rms(broyden)= 0.18842E-03
rms(prec ) = 0.21615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
7.9488 4.0874 2.6705 2.6472 2.2245 1.3648 1.3648 1.2592 1.2592 1.1270
1.0653 1.0653 0.8036 0.8036 0.8350 0.8350 0.7832 0.7832 0.6719 0.4208
0.4208 0.4385 0.5304 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78165.82277109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75692329
PAW double counting = 82478.49350561 -82081.89304558
entropy T*S EENTRO = 0.14802475
eigenvalues EBANDS = -5190.16106575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57524310 eV
energy without entropy = -846.72326784 energy(sigma->0) = -846.62458468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5815615E-05 (-0.8431403E-07)
number of electron 560.0000354 magnetization
augmentation part 41.6616656 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.18601468
-Hartree energ DENC = -78165.80451641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75684273
PAW double counting = 82478.46598329 -82081.86547311
entropy T*S EENTRO = 0.14799444
eigenvalues EBANDS = -5190.17926551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57524891 eV
energy without entropy = -846.72324335 energy(sigma->0) = -846.62458039
--------------------------------------------------------------------------------------------------------
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 -90.0923 2 -90.1087 3 -90.1262 4 -89.9166 5 -89.9733
6 -90.1029 7 -90.2834 8 -90.0411 9 -90.0639 10 -89.6319
11 -89.9160 12 -90.2175 13 -90.1006 14 -90.0209 15 -90.2184
16 -90.0683 17 -90.9611 18 -89.9205 19 -90.1884 20 -90.0707
21 -90.2483 22 -90.0149 23 -89.9950 24 -90.5289 25 -89.9212
26 -90.3414 27 -90.0816 28 -91.0659 29 -90.6566 30 -90.4062
31 -90.1583 32 -75.4703 33 -76.0883 34 -75.9834 35 -76.0150
36 -76.4652 37 -75.9404 38 -75.9786 39 -75.6483 40 -75.9832
41 -76.1327 42 -76.0045 43 -75.7338 44 -75.9689 45 -76.2481
46 -75.9425 47 -76.4805 48 -75.4526 49 -75.9351 50 -75.9385
51 -75.8337 52 -76.4519 53 -76.0481 54 -75.9954 55 -76.1085
56 -75.9907 57 -76.0969 58 -76.0005 59 -76.1531 60 -75.9373
61 -75.9055 62 -76.3459 63 -75.4589 64 -76.2604 65 -75.9444
66 -76.7022 67 -76.4982 68 -76.2021 69 -75.9451 70 -76.3992
71 -76.0029 72 -76.1886 73 -75.9965 74 -76.3353 75 -76.0113
76 -76.5326 77 -76.0619 78 -76.1998 79 -75.4569 80 -75.8837
81 -75.9254 82 -76.4168 83 -76.5028 84 -75.9927 85 -75.9736
86 -76.7254 87 -76.0124 88 -76.3196 89 -76.0087 90 -76.2310
91 -75.9483 92 -75.9993 93 -75.9627 94 -75.8123 95 -76.2353
96 -76.2008 97 -76.1448 98 -76.1421 99 -75.7310 100 -75.7640
101 -75.9638 102 -38.9503 103 -40.6962 104 -38.9633 105 -40.6750
106 -38.9325 107 -40.7234 108 -38.9508 109 -40.7291 110 -40.2141
111 -40.2266 112 -40.4246 113 -39.9821 114 -39.7620 115 -40.0572
116 -40.3144 117 -39.9942
E-fermi : -2.3007 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2063 2.00000
2 -21.6798 2.00000
3 -21.6295 2.00000
4 -21.5244 2.00000
5 -21.4962 2.00000
6 -21.3787 2.00000
7 -21.3693 2.00000
8 -21.3423 2.00000
9 -21.3111 2.00000
10 -21.2738 2.00000
11 -21.2655 2.00000
12 -21.2480 2.00000
13 -21.1734 2.00000
14 -21.1048 2.00000
15 -21.0125 2.00000
16 -20.9595 2.00000
17 -20.9123 2.00000
18 -20.9028 2.00000
19 -20.8129 2.00000
20 -20.8063 2.00000
21 -20.7677 2.00000
22 -20.7611 2.00000
23 -20.7448 2.00000
24 -20.6882 2.00000
25 -20.5868 2.00000
26 -20.5217 2.00000
27 -20.4426 2.00000
28 -20.4045 2.00000
29 -20.3403 2.00000
30 -20.3211 2.00000
31 -20.3045 2.00000
32 -20.2731 2.00000
33 -20.2424 2.00000
34 -20.1880 2.00000
35 -20.1607 2.00000
36 -20.1125 2.00000
37 -20.1022 2.00000
38 -20.0802 2.00000
39 -20.0499 2.00000
40 -20.0285 2.00000
41 -19.9840 2.00000
42 -19.9413 2.00000
43 -19.9275 2.00000
44 -19.9002 2.00000
45 -19.8714 2.00000
46 -19.8366 2.00000
47 -19.8197 2.00000
48 -19.7987 2.00000
49 -19.7953 2.00000
50 -19.7406 2.00000
51 -19.7263 2.00000
52 -19.7182 2.00000
53 -19.7010 2.00000
54 -19.6820 2.00000
55 -19.6663 2.00000
56 -19.6622 2.00000
57 -19.6575 2.00000
58 -19.6516 2.00000
59 -19.6331 2.00000
60 -19.6325 2.00000
61 -19.6242 2.00000
62 -19.6150 2.00000
63 -19.6111 2.00000
64 -19.5931 2.00000
65 -19.5792 2.00000
66 -19.5636 2.00000
67 -19.5489 2.00000
68 -19.5437 2.00000
69 -19.5408 2.00000
70 -19.4040 2.00000
71 -11.5277 2.00000
72 -11.0954 2.00000
73 -11.0137 2.00000
74 -10.7601 2.00000
75 -10.7510 2.00000
76 -10.7138 2.00000
77 -10.6919 2.00000
78 -10.6541 2.00000
79 -10.6193 2.00000
80 -10.4770 2.00000
81 -10.3279 2.00000
82 -9.9624 2.00000
83 -9.9470 2.00000
84 -9.8854 2.00000
85 -9.7762 2.00000
86 -9.7632 2.00000
87 -9.7420 2.00000
88 -9.6819 2.00000
89 -9.6717 2.00000
90 -9.5733 2.00000
91 -9.5540 2.00000
92 -9.2434 2.00000
93 -9.0062 2.00000
94 -8.8957 2.00000
95 -8.8629 2.00000
96 -8.7922 2.00000
97 -8.7360 2.00000
98 -8.7185 2.00000
99 -8.6201 2.00000
100 -8.5678 2.00000
101 -8.5379 2.00000
102 -8.4972 2.00000
103 -8.4062 2.00000
104 -8.3379 2.00000
105 -8.2931 2.00000
106 -8.2343 2.00000
107 -8.1771 2.00000
108 -8.1103 2.00000
109 -8.0234 2.00000
110 -8.0134 2.00000
111 -8.0039 2.00000
112 -7.9829 2.00000
113 -7.8973 2.00000
114 -7.8755 2.00000
115 -7.8686 2.00000
116 -7.8254 2.00000
117 -7.8125 2.00000
118 -7.7957 2.00000
119 -7.7453 2.00000
120 -7.7161 2.00000
121 -7.6896 2.00000
122 -7.6424 2.00000
123 -7.6404 2.00000
124 -7.5990 2.00000
125 -7.5545 2.00000
126 -7.5268 2.00000
127 -7.5073 2.00000
128 -7.4711 2.00000
129 -7.4576 2.00000
130 -7.4287 2.00000
131 -7.3957 2.00000
132 -7.3906 2.00000
133 -7.3427 2.00000
134 -7.3277 2.00000
135 -7.3260 2.00000
136 -7.2363 2.00000
137 -7.1836 2.00000
138 -7.1640 2.00000
139 -6.9603 2.00000
140 -6.8764 2.00000
141 -6.7260 2.00000
142 -6.3517 2.00000
143 -6.0680 2.00000
144 -5.8145 2.00000
145 -5.7346 2.00000
146 -5.6588 2.00000
147 -5.6567 2.00000
148 -5.5806 2.00000
149 -5.5000 2.00000
150 -5.4740 2.00000
151 -5.4201 2.00000
152 -5.4025 2.00000
153 -5.3804 2.00000
154 -5.3447 2.00000
155 -5.3284 2.00000
156 -5.2871 2.00000
157 -5.2686 2.00000
158 -5.2642 2.00000
159 -5.2387 2.00000
160 -5.2125 2.00000
161 -5.1921 2.00000
162 -5.1481 2.00000
163 -5.1308 2.00000
164 -5.1194 2.00000
165 -5.1030 2.00000
166 -5.0850 2.00000
167 -5.0326 2.00000
168 -4.9903 2.00000
169 -4.9557 2.00000
170 -4.9295 2.00000
171 -4.9029 2.00000
172 -4.8814 2.00000
173 -4.8786 2.00000
174 -4.8366 2.00000
175 -4.8209 2.00000
176 -4.8074 2.00000
177 -4.7809 2.00000
178 -4.7514 2.00000
179 -4.7056 2.00000
180 -4.6964 2.00000
181 -4.6664 2.00000
182 -4.6390 2.00000
183 -4.6324 2.00000
184 -4.6228 2.00000
185 -4.5771 2.00000
186 -4.5588 2.00000
187 -4.5420 2.00000
188 -4.5342 2.00000
189 -4.5324 2.00000
190 -4.5113 2.00000
191 -4.4936 2.00000
192 -4.4378 2.00000
193 -4.4282 2.00000
194 -4.4082 2.00000
195 -4.3993 2.00000
196 -4.3914 2.00000
197 -4.3392 2.00000
198 -4.3343 2.00000
199 -4.3231 2.00000
200 -4.2753 2.00000
201 -4.2419 2.00000
202 -4.2025 2.00000
203 -4.1762 2.00000
204 -4.1554 2.00000
205 -4.1399 2.00000
206 -4.1229 2.00000
207 -4.1058 2.00000
208 -4.0790 2.00000
209 -4.0596 2.00000
210 -4.0378 2.00000
211 -4.0350 2.00000
212 -4.0148 2.00000
213 -3.9749 2.00000
214 -3.9041 2.00000
215 -3.8776 2.00000
216 -3.8602 2.00000
217 -3.8382 2.00000
218 -3.8036 2.00000
219 -3.7776 2.00000
220 -3.7674 2.00000
221 -3.7546 2.00000
222 -3.7325 2.00000
223 -3.7111 2.00000
224 -3.6871 2.00000
225 -3.6541 2.00000
226 -3.6209 2.00000
227 -3.6091 2.00000
228 -3.5875 2.00000
229 -3.5808 2.00000
230 -3.5711 2.00000
231 -3.5551 2.00000
232 -3.5488 2.00000
233 -3.5367 2.00000
234 -3.4906 2.00000
235 -3.4725 2.00000
236 -3.4189 2.00000
237 -3.4169 2.00000
238 -3.4015 2.00000
239 -3.3799 2.00000
240 -3.3629 2.00000
241 -3.3563 2.00000
242 -3.3134 2.00000
243 -3.2906 2.00000
244 -3.2743 2.00000
245 -3.2439 2.00000
246 -3.2063 2.00000
247 -3.1873 2.00000
248 -3.1647 2.00000
249 -3.1537 2.00000
250 -3.1477 2.00000
251 -3.1187 2.00000
252 -3.1049 2.00000
253 -3.0760 2.00000
254 -3.0507 2.00000
255 -3.0298 2.00000
256 -3.0043 2.00001
257 -2.9919 2.00001
258 -2.9578 2.00003
259 -2.9548 2.00004
260 -2.9392 2.00006
261 -2.9318 2.00008
262 -2.8973 2.00021
263 -2.8785 2.00034
264 -2.8580 2.00059
265 -2.8478 2.00076
266 -2.8005 2.00233
267 -2.7526 2.00634
268 -2.7395 2.00814
269 -2.6934 2.01797
270 -2.6651 2.02722
271 -2.6558 2.03081
272 -2.5997 2.05576
273 -2.5460 2.07091
274 -2.5375 2.07037
275 -2.5006 2.05008
276 -2.4881 2.03450
277 -2.4526 1.95776
278 -2.4263 1.86405
279 -2.3997 1.73417
280 -2.3911 1.68497
281 2.6997 -0.00000
282 3.1137 0.00000
283 3.6570 0.00000
284 4.0484 0.00000
285 4.3696 0.00000
286 4.3870 0.00000
287 4.4752 0.00000
288 4.5809 0.00000
289 4.6668 0.00000
290 4.8454 0.00000
291 4.9936 0.00000
292 5.0767 0.00000
293 5.1062 0.00000
294 5.2493 0.00000
295 5.2987 0.00000
296 5.3482 0.00000
297 5.3927 0.00000
298 5.4529 0.00000
299 5.5102 0.00000
300 5.5550 0.00000
301 5.5790 0.00000
302 5.7342 0.00000
303 5.7801 0.00000
304 5.8225 0.00000
305 5.8859 0.00000
306 5.9524 0.00000
307 6.0185 0.00000
308 6.1268 0.00000
309 6.1473 0.00000
310 6.2297 0.00000
311 6.2396 0.00000
312 6.2812 0.00000
313 6.3246 0.00000
314 6.3784 0.00000
315 6.4213 0.00000
316 6.4380 0.00000
317 6.4703 0.00000
318 6.4966 0.00000
319 6.5439 0.00000
320 6.5702 0.00000
321 6.6160 0.00000
322 6.6170 0.00000
323 6.6447 0.00000
324 6.7096 0.00000
325 6.7301 0.00000
326 6.7798 0.00000
327 6.7968 0.00000
328 6.8242 0.00000
329 6.8596 0.00000
330 6.8889 0.00000
331 6.9122 0.00000
332 6.9446 0.00000
333 6.9617 0.00000
334 7.0048 0.00000
335 7.0237 0.00000
336 7.0748 0.00000
337 7.1056 0.00000
338 7.1233 0.00000
339 7.1467 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1878 2.00000
2 -21.7220 2.00000
3 -21.5873 2.00000
4 -21.5261 2.00000
5 -21.4563 2.00000
6 -21.4456 2.00000
7 -21.4076 2.00000
8 -21.3410 2.00000
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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 57547.25892 57700.64789-69093.90989 18.98454 283.92527 -214.19771
Hartree 67684.31378 67425.39396-56943.90163 32.04093 282.23698 -99.62465
E(xc) -2611.18913 -2609.07167 -2610.89707 0.88229 -0.09156 -0.49880
Local ************************118144.97660 -26.22945 -569.16723 273.53101
n-local -802.38900 -794.23621 -777.86526 -9.00010 -1.31014 -2.21678
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Kinetic 10564.30623 10457.41750 10427.73876 -9.12792 4.35034 41.17489
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.7896759 -25.6297439 -41.4365190 7.1007963 0.3068361 0.8902854
in kB -11.3723820 -18.4596087 -29.8443063 5.1142891 0.2209962 0.6412206
external PRESSURE = -19.8920990 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.236E-03 0.127E-03 -.137E-03
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0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.353E-03 -.349E-03 0.226E-03
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0.213E+02 0.222E+03 -.892E+03 -.277E+02 -.246E+03 0.906E+03 0.632E+01 0.241E+02 -.146E+02 0.183E-03 -.106E-03 0.788E-04
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0.810E+02 0.121E+03 -.992E+03 -.934E+02 -.124E+03 0.102E+04 0.125E+02 0.293E+01 -.290E+02 0.150E-03 -.592E-04 0.583E-03
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0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.161E-03 0.543E-04 0.853E-06
0.803E+01 0.324E+01 -.491E+03 -.877E+01 -.179E+02 0.480E+03 0.709E+00 0.147E+02 0.107E+02 -.277E-03 0.211E-03 -.489E-03
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0.441E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.221E-03 0.162E-03 0.677E-04
0.472E+02 0.640E+02 -.179E+03 -.611E+02 -.771E+02 0.163E+03 0.130E+02 0.133E+02 0.175E+02 -.438E-03 0.199E-03 -.609E-03
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.458E-03 0.126E-03 0.934E-04
0.279E+02 0.172E+02 -.389E+03 -.380E+02 -.105E+02 0.401E+03 0.101E+02 -.669E+01 -.121E+02 0.671E-05 0.128E-03 -.679E-03
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0.859E+02 -.112E+03 -.650E+03 -.105E+03 0.113E+03 0.631E+03 0.196E+02 -.427E+00 0.195E+02 0.360E-03 -.252E-04 -.961E-04
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0.271E+02 -.122E+03 -.865E+03 -.548E-01 0.100E+03 0.867E+03 -.271E+02 0.223E+02 -.193E+01 0.832E-04 0.333E-04 0.418E-03
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0.148E+03 -.138E+03 -.848E+03 -.177E+03 0.159E+03 0.830E+03 0.294E+02 -.219E+02 0.171E+02 -.458E-04 -.268E-03 0.696E-03
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-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.159E-04 0.837E-04 0.437E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.780E-04 -.107E-03 0.107E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.416E-05 -.410E-04 0.732E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.913E-04 -.111E-03 0.170E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.512E-05 0.108E-03 0.678E-04
-.274E+02 0.397E+02 -.277E+02 0.327E+02 -.430E+02 0.230E+02 -.528E+01 0.335E+01 0.470E+01 0.871E-04 -.509E-04 -.120E-03
0.453E+02 0.542E+02 -.944E+02 -.511E+02 -.589E+02 0.910E+02 0.576E+01 0.462E+01 0.340E+01 -.947E-04 0.128E-04 -.220E-04
0.489E+02 -.748E+02 -.146E+03 -.540E+02 0.815E+02 0.145E+03 0.504E+01 -.660E+01 0.553E+00 -.115E-04 0.748E-04 0.141E-04
-.255E+02 0.742E+02 -.160E+03 0.276E+02 -.819E+02 0.160E+03 -.217E+01 0.777E+01 -.272E+00 -.461E-04 0.129E-04 0.130E-03
0.242E+02 -.525E+01 -.193E+03 -.286E+02 0.277E+01 0.199E+03 0.438E+01 0.250E+01 -.629E+01 -.129E-03 -.635E-04 0.163E-03
-.753E+02 -.538E+02 -.162E+03 0.813E+02 0.592E+02 0.163E+03 -.601E+01 -.549E+01 -.123E+01 0.123E-03 0.195E-05 0.113E-03
-.533E+01 -.246E+01 -.196E+03 0.743E+01 0.141E+01 0.205E+03 -.200E+01 0.998E+00 -.808E+01 -.249E-04 -.555E-04 0.131E-03
0.348E+02 -.782E+02 -.201E+03 -.367E+02 0.831E+02 0.207E+03 0.204E+01 -.526E+01 -.591E+01 -.316E-04 0.101E-03 0.189E-03
-----------------------------------------------------------------------------------------------
-.922E+02 -.850E+02 0.481E+02 0.568E-12 0.128E-12 0.239E-11 0.922E+02 0.850E+02 -.481E+02 0.105E-02 -.181E-02 -.172E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.034675 0.032869 0.023018
3.58065 1.22216 7.20237 -0.061435 -0.053727 0.026453
2.96715 0.87499 14.28013 -0.055816 -0.021368 -0.068861
0.91763 3.88766 3.51309 -0.026347 -0.007205 0.092518
0.84938 3.73618 10.84339 -0.126740 0.292340 -0.554438
3.36384 3.62790 5.36278 0.018022 0.007170 0.071411
3.32366 3.42636 12.59175 -0.044084 0.011484 0.060585
1.19462 6.16473 8.95528 -0.036676 -0.127554 0.105556
3.63807 6.09720 7.19090 0.018812 0.016700 0.108088
3.09638 5.83589 14.39865 -0.159493 -0.033261 -0.230591
1.04515 8.74535 3.44062 0.019792 -0.006160 0.099801
0.79931 8.55019 10.86674 0.219295 -0.077406 -0.074083
3.44327 8.50887 5.35962 -0.006686 -0.041456 0.102474
3.30711 8.19969 12.61970 -0.025043 -0.018850 0.015041
6.02722 1.70194 9.06670 0.057934 -0.091174 -0.225324
8.41137 0.97806 7.22696 0.070886 0.002534 0.007353
7.91197 1.19332 14.45077 0.046764 -0.005193 -0.006581
5.75312 3.60997 3.48643 0.012962 0.016683 0.092003
5.78579 4.15253 10.80634 -0.159353 0.872450 -0.293901
8.19149 3.40094 5.38287 0.024976 0.006965 0.092158
8.10434 3.44819 12.56306 -0.058741 -0.004344 -0.061227
6.09912 6.62892 9.02959 -0.057873 -0.057225 0.114879
8.47371 5.90592 7.15372 -0.001971 0.033752 0.083077
7.93532 6.40812 15.30208 -0.070648 -0.050967 0.058565
5.82431 8.48726 3.46446 -0.001663 0.015344 0.092431
5.68854 9.02657 10.85883 0.395921 -0.657317 0.571434
8.28989 8.29991 5.31138 0.007275 -0.007198 0.133242
8.13154 8.34249 12.77656 -0.001453 0.098771 -0.075443
9.39628 3.79049 15.23996 -0.009835 -0.043203 0.035151
5.30067 2.12348 15.30583 -0.029122 0.160459 0.125887
6.08392 4.71681 16.91109 0.210139 -0.047137 0.085898
0.63546 0.18203 2.42785 -0.012896 -0.007347 -0.033030
0.73207 0.31376 10.27931 -0.120436 0.011077 -0.083074
2.87554 2.37976 6.29488 -0.005676 0.043092 -0.022475
2.99498 1.84751 12.96020 -0.005651 0.002731 -0.028648
1.44258 2.65182 2.52740 0.007421 0.005311 -0.043809
1.45982 2.72874 9.72879 -0.025811 -0.074017 -0.030324
4.01271 4.80434 6.28263 0.008217 -0.109505 -0.059615
3.45046 4.31323 13.96188 -0.045071 0.013735 -0.095882
4.47080 3.04400 4.31939 0.058797 -0.023287 -0.053233
4.30768 3.68722 11.26732 -0.506431 -0.642430 1.387899
2.10813 4.27747 4.56105 -0.070815 0.018651 -0.057291
1.86627 3.95615 12.05883 -0.013376 0.002826 -0.015492
2.54297 0.71836 8.35384 0.043254 -0.000526 -0.027035
1.47244 0.73532 14.91801 -0.048486 0.011367 0.035310
0.07447 1.44374 7.88135 -0.020622 0.026856 -0.040124
8.72660 2.25916 15.40961 0.025317 0.040810 0.006437
0.43282 5.10407 2.57692 0.003860 -0.001361 -0.020954
0.62879 5.16990 10.11027 -0.210749 0.089609 -0.299113
2.94232 7.26556 6.29074 -0.022376 0.083696 -0.068395
3.64951 6.71049 13.12911 -0.074880 -0.002013 -0.031637
1.55355 7.46494 2.50534 0.001170 -0.013725 -0.035720
1.34154 7.61766 9.66182 -0.033406 0.077149 0.040432
4.04763 9.70253 6.29233 0.017960 -0.063458 -0.044893
3.62354 9.19494 13.86868 0.013771 0.004279 -0.020487
4.58206 7.92083 4.35471 0.064936 0.006802 -0.045331
4.22387 8.51366 11.33720 0.431580 0.281377 -0.529948
2.21342 9.14452 4.50882 -0.070347 0.020124 -0.057919
1.75922 8.45550 12.17785 0.031931 0.014408 0.044768
2.63791 5.65983 8.40368 0.024630 0.018576 -0.054067
0.21787 6.29261 7.66720 0.002599 0.041521 -0.052290
9.08132 5.31296 15.86532 0.077968 -0.019614 0.019154
5.37499 9.65934 2.45523 0.032347 -0.019992 -0.030046
5.54627 0.81586 10.35004 0.082868 -0.051844 0.245339
7.90330 1.93310 6.01566 -0.023759 0.065264 -0.031893
7.61080 1.95230 13.02343 -0.019752 0.008753 0.006505
6.27660 2.34148 2.54339 -0.003097 -0.009263 -0.036974
6.35765 3.19769 9.61702 0.054876 -0.043856 0.197133
8.50401 4.36893 6.64983 -0.004104 -0.109751 -0.088401
8.90886 4.19356 13.73591 0.026862 0.027920 0.013417
9.43985 3.24281 4.36181 0.097302 -0.018153 -0.077619
9.16057 3.21527 11.41894 1.156543 -0.278733 -1.779340
6.91752 3.98328 4.56456 -0.073663 0.020780 -0.055331
6.81779 4.26177 12.06046 0.003155 -0.010366 -0.005574
7.33201 0.98390 8.43668 -0.103108 0.032009 0.064650
6.50441 0.96028 15.27470 0.017903 -0.028032 0.031924
4.89063 1.84584 7.92346 0.038747 0.016853 0.051652
3.84681 1.43791 15.54121 -0.000317 0.013534 0.070671
5.33828 4.79881 2.48351 0.016415 0.009772 -0.049783
5.66636 5.67604 10.26968 -0.179049 0.020051 -0.309167
7.98832 6.81285 5.89714 -0.019748 0.073542 -0.067226
8.02232 7.00621 13.75180 -0.030157 -0.006589 -0.006024
6.31671 7.20436 2.52549 0.008104 -0.000428 -0.031971
6.25662 8.12866 9.63391 -0.012468 0.114027 -0.053589
8.60621 9.23844 6.60336 0.004939 -0.078025 -0.064670
8.62241 9.53775 13.90566 -0.064557 0.013396 0.043753
9.53717 8.16664 4.29089 0.095831 -0.004003 -0.075693
9.06503 8.10797 11.39279 -0.875449 0.189450 1.893986
7.01990 8.89665 4.49628 -0.083397 0.052960 -0.078767
6.69669 8.85604 12.17239 -0.016284 -0.008796 -0.006544
7.50172 6.09504 8.43550 -0.001006 -0.017041 -0.026118
6.54069 5.58673 15.57355 0.036251 -0.059713 0.092123
5.00684 6.67406 7.83667 -0.031181 0.014699 -0.080848
3.89236 6.02464 15.79652 -0.076234 0.338706 0.401840
5.46025 3.28969 16.41093 0.049728 -0.072468 -0.022799
5.30376 2.70485 13.76467 -0.030289 0.048266 -0.019131
8.10613 7.62566 16.38667 0.082183 0.052415 0.041360
1.17927 3.55822 15.73995 -0.035619 0.011606 -0.021048
1.54494 6.34131 14.56563 0.031392 -0.028881 -0.014327
7.38862 4.22507 17.82224 -0.028709 0.136178 -0.122911
5.11614 5.56837 17.94774 0.013268 -0.057148 -0.176010
0.94317 1.12583 2.52410 -0.000774 -0.005394 0.006208
1.88421 2.93589 1.71068 0.006884 -0.012164 0.020670
0.87289 5.99837 2.57787 -0.000536 -0.008412 0.011700
1.98471 7.71363 1.67129 0.001188 -0.009573 0.035442
5.71013 0.85173 2.54231 0.001299 -0.014722 -0.011574
6.65283 2.60701 1.68821 0.002101 -0.006464 0.026144
5.71277 5.72099 2.54868 0.005639 -0.007022 0.009025
6.70632 7.45709 1.67235 0.008014 -0.011950 0.031867
5.97958 2.26963 13.19936 0.020119 -0.010144 -0.020419
0.79307 0.17937 14.48720 -0.004113 -0.002492 -0.010091
7.50650 8.38385 16.29481 -0.017637 0.059164 0.023563
1.42211 2.60715 15.75892 -0.011898 0.041934 -0.004739
1.03447 6.02064 15.33674 -0.002747 0.027059 -0.027134
8.08128 4.89630 17.95675 -0.029961 -0.089237 -0.005450
5.37035 5.43524 18.87262 0.093414 -0.054486 0.143867
3.62230 6.66657 16.48180 0.130734 -0.326689 -0.341414
-----------------------------------------------------------------------------------
total drift: -0.027041 -0.027422 0.012752
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5752489118 eV
energy without entropy= -846.7232433501 energy(sigma->0) = -846.62458039
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.505 2.124
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 0.607 0.927 0.471 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.506 2.129
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.157
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.460 2.013
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.599 0.888 0.429 1.916
29 0.622 0.948 0.466 2.036
30 0.625 0.973 0.493 2.091
31 0.620 0.943 0.463 2.025
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.993 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.235 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 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 2.989 0.006 4.235
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 2.987 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.248
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.975 0.007 4.225
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.198
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 2.947 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.237 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.964 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.241 2.973 0.010 4.224
95 1.229 2.999 0.005 4.232
96 1.247 2.978 0.011 4.236
97 1.243 2.956 0.011 4.210
98 1.247 2.954 0.011 4.212
99 1.245 2.956 0.010 4.212
100 1.246 2.947 0.011 4.203
101 1.247 2.948 0.011 4.207
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 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.147 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.155 0.006 0.000 0.162
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.14 239.28 16.10 363.53
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 1059.831
User time (sec): 846.906
System time (sec): 212.925
Elapsed time (sec): 1060.312
Maximum memory used (kb): 950452.
Average memory used (kb): N/A
Minor page faults: 333343
Major page faults: 0
Voluntary context switches: 24723