./iterations/neb0_image09_iter7_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 21:32:39
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.340 0.351 0.537- 43 1.64 39 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 0.598 0.615- 39 1.62 99 1.63 51 1.64 94 1.67
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 0.816 0.658 0.653- 97 1.64 92 1.65 82 1.66 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.965 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.215 0.653- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.624 0.484 0.721- 95 1.65 100 1.66 92 1.66 101 1.71
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.308 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.442 0.596- 10 1.62 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.688 0.560- 14 1.61 10 1.64
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 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.935 0.546 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.095 0.651- 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 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.675 0.569 0.663- 24 1.65 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.398 0.621 0.677- 117 0.95 10 1.67
95 0.568 0.332 0.701- 30 1.61 31 1.65
96 0.545 0.278 0.588- 110 0.98 30 1.64
97 0.832 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.63
100 0.759 0.431 0.758- 115 0.98 31 1.66
101 0.525 0.576 0.768- 116 1.04 31 1.71
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 0.234 0.563- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.696- 97 0.97
113 0.146 0.267 0.672- 98 0.98
114 0.106 0.617 0.654- 99 0.98
115 0.833 0.496 0.766- 100 0.98
116 0.555 0.554 0.809- 101 1.04
117 0.374 0.689 0.704- 94 0.95
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
0.304347150 0.089555130 0.609365240
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340110210 0.350574750 0.537207710
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318194990 0.598061410 0.614524280
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339348540 0.841228910 0.538741940
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812470530 0.121860600 0.616501710
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831713830 0.353783830 0.536176300
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.816492230 0.657714000 0.652871650
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834655650 0.856524400 0.545176310
0.964539520 0.388823280 0.650440040
0.545078410 0.215302250 0.653193300
0.623773100 0.484091490 0.721014530
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307901260 0.188511630 0.552946050
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353572080 0.441745080 0.595618470
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191276480 0.405841090 0.514612940
0.260968990 0.073721060 0.356579720
0.150864540 0.075861520 0.636822200
0.007642540 0.148162020 0.336411780
0.895827110 0.231448580 0.657522540
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374218330 0.687891890 0.559968780
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371610010 0.942849420 0.592180110
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180589570 0.868186100 0.519825000
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935298100 0.546416250 0.676828250
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780945370 0.200202170 0.555758130
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.913960540 0.430364980 0.586380850
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699662730 0.437230830 0.514757210
0.752439570 0.100971920 0.360115750
0.668204490 0.095439260 0.651492000
0.501895550 0.189427200 0.338209490
0.394976910 0.147561400 0.663446750
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823428090 0.719341740 0.586828520
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885367960 0.978511350 0.593352120
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687249360 0.908898370 0.519502910
0.769855280 0.625497020 0.360065400
0.675241930 0.568725000 0.663412160
0.513820880 0.684917630 0.334504850
0.398149070 0.621074240 0.676792870
0.567519000 0.331915470 0.701051390
0.545150880 0.277815500 0.588063350
0.831514600 0.782486120 0.699345370
0.120903520 0.364779980 0.671837680
0.160027670 0.651051770 0.621561460
0.758988620 0.431146300 0.757962000
0.525431490 0.575888400 0.767853810
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
0.613796470 0.233542910 0.563472190
0.081333470 0.018721730 0.618330360
0.770202510 0.860658350 0.695506360
0.145578730 0.267164070 0.672494270
0.106186640 0.617468340 0.653933510
0.832892530 0.496159460 0.765849960
0.554687510 0.554210260 0.809468270
0.373612670 0.689250570 0.703695270
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
0.30434715 0.08955513 0.60936524
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34011021 0.35057475 0.53720771
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31819499 0.59806141 0.61452428
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33934854 0.84122891 0.53874194
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81247053 0.12186060 0.61650171
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83171383 0.35378383 0.53617630
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81649223 0.65771400 0.65287165
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83465565 0.85652440 0.54517631
0.96453952 0.38882328 0.65044004
0.54507841 0.21530225 0.65319330
0.62377310 0.48409149 0.72101453
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30790126 0.18851163 0.55294605
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35357208 0.44174508 0.59561847
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19127648 0.40584109 0.51461294
0.26096899 0.07372106 0.35657972
0.15086454 0.07586152 0.63682220
0.00764254 0.14816202 0.33641178
0.89582711 0.23144858 0.65752254
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37421833 0.68789189 0.55996878
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37161001 0.94284942 0.59218011
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18058957 0.86818610 0.51982500
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93529810 0.54641625 0.67682825
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78094537 0.20020217 0.55575813
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91396054 0.43036498 0.58638085
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69966273 0.43723083 0.51475721
0.75243957 0.10097192 0.36011575
0.66820449 0.09543926 0.65149200
0.50189555 0.18942720 0.33820949
0.39497691 0.14756140 0.66344675
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82342809 0.71934174 0.58682852
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88536796 0.97851135 0.59335212
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68724936 0.90889837 0.51950291
0.76985528 0.62549702 0.36006540
0.67524193 0.56872500 0.66341216
0.51382088 0.68491763 0.33450485
0.39814907 0.62107424 0.67679287
0.56751900 0.33191547 0.70105139
0.54515088 0.27781550 0.58806335
0.83151460 0.78248612 0.69934537
0.12090352 0.36477998 0.67183768
0.16002767 0.65105177 0.62156146
0.75898862 0.43114630 0.75796200
0.52543149 0.57588840 0.76785381
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
0.61379647 0.23354291 0.56347219
0.08133347 0.01872173 0.61833036
0.77020251 0.86065835 0.69550636
0.14557873 0.26716407 0.67249427
0.10618664 0.61746834 0.65393351
0.83289253 0.49615946 0.76584996
0.55468751 0.55421026 0.80946827
0.37361267 0.68925057 0.70369527
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96565602 0.87265384 14.27601385
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31414272 3.41611255 12.58553032
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10059380 5.82770176 14.39687818
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30672077 8.19720369 12.62147377
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91697283 1.18744868 14.44320478
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10448571 3.44738285 12.56136678
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95616157 6.40897568 15.29526810
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13315174 8.34624784 12.77221613
9.39878174 3.78881846 15.23830112
5.31141845 2.09797402 15.30280361
6.07824469 4.71714239 16.89169768
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
3.00028841 1.83691765 12.95424312
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44531949 4.30450542 13.95395892
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86385923 3.95464545 12.05618728
2.54296535 0.71836160 8.35383557
1.47007235 0.73921893 14.91926672
0.07447136 1.44373813 7.88134753
8.72922602 2.25530903 15.40422766
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64650316 6.70303870 13.11876939
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62108685 9.18742646 13.87340612
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75972256 8.45988318 12.17829376
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11384398 5.32445479 15.85651566
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60978159 1.95083401 13.02012363
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90592397 4.19361408 13.73754291
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81773753 4.26051712 12.05956719
7.33201195 0.98390270 8.43667655
6.51119838 0.92999069 15.26294610
4.89063085 1.84583925 7.92346370
3.84878140 1.43788550 15.54301816
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02374681 7.00949610 13.74803078
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62730872 9.53492772 13.90086359
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69677768 8.85659656 12.17074793
7.50171620 6.09504312 8.43549697
6.57977344 5.54183839 15.54220779
5.00683508 6.67405656 7.83667258
3.87969195 6.05194614 15.85568678
5.53008674 3.23429055 16.42400763
5.31212462 2.70712313 13.77695998
8.10254435 7.62479515 16.38403954
1.17812259 3.55453285 15.73959818
1.55936083 6.34405678 14.56174299
7.39582799 4.20122751 17.75729119
5.11997258 5.61164085 17.98903335
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
5.98102922 2.27571685 13.20084616
0.79253936 0.18243053 14.48604581
7.50509972 8.38653037 16.29410044
1.41856573 2.60333219 15.75498056
1.03471660 6.01680909 15.32014501
8.11597134 4.83473655 17.94208779
5.40505260 5.40040212 18.96396360
3.64060141 6.71627811 16.48594760
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4233478E+04 (-0.2385840E+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 = 46163.52275454
-Hartree energ DENC = -76275.87999503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62420170
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01189075
eigenvalues EBANDS = -1926.86069584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.47807252 eV
energy without entropy = 4233.46618177 energy(sigma->0) = 4233.47410894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4659987E+04 (-0.4559301E+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 = 46163.52275454
-Hartree energ DENC = -76275.87999503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62420170
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01666236
eigenvalues EBANDS = -6586.85275310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.50921313 eV
energy without entropy = -426.52587549 energy(sigma->0) = -426.51476725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159459E+03 (-0.5136892E+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 = 46163.52275454
-Hartree energ DENC = -76275.87999503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62420170
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01603016
eigenvalues EBANDS = -7102.79805868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.45515091 eV
energy without entropy = -942.47118107 energy(sigma->0) = -942.46049430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238083E+02 (-0.1233523E+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 = 46163.52275454
-Hartree energ DENC = -76275.87999503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62420170
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01600091
eigenvalues EBANDS = -7115.17885747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.83597895 eV
energy without entropy = -954.85197986 energy(sigma->0) = -954.84131259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4075611E+00 (-0.4070097E+00)
number of electron 560.0000435 magnetization
augmentation part 51.8606720 magnetization
Broyden mixing:
rms(total) = 0.81112E+01 rms(broyden)= 0.81056E+01
rms(prec ) = 0.84234E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -76275.87999503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62420170
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01586922
eigenvalues EBANDS = -7115.58628683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.24354001 eV
energy without entropy = -955.25940923 energy(sigma->0) = -955.24882975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1079042E+03 (-0.4705575E+02)
number of electron 560.0000368 magnetization
augmentation part 42.2108435 magnetization
Broyden mixing:
rms(total) = 0.37577E+01 rms(broyden)= 0.37554E+01
rms(prec ) = 0.37907E+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 = 46163.52275454
-Hartree energ DENC = -77591.67803955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.41241696
PAW double counting = 45840.15302351 -45443.46979466
entropy T*S EENTRO = 0.02176418
eigenvalues EBANDS = -5752.01860220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.33930623 eV
energy without entropy = -847.36107041 energy(sigma->0) = -847.34656096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5005848E+00 (-0.1431947E+01)
number of electron 560.0000368 magnetization
augmentation part 41.5381478 magnetization
Broyden mixing:
rms(total) = 0.14641E+01 rms(broyden)= 0.14638E+01
rms(prec ) = 0.14950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
1.2755 1.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -77808.57192588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.42759347
PAW double counting = 65387.99810413 -64990.95966332
entropy T*S EENTRO = 0.09632435
eigenvalues EBANDS = -5546.06907968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83872139 eV
energy without entropy = -846.93504575 energy(sigma->0) = -846.87082951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.2829951E+00 (-0.1128175E+00)
number of electron 560.0000368 magnetization
augmentation part 41.7567255 magnetization
Broyden mixing:
rms(total) = 0.63326E+00 rms(broyden)= 0.63303E+00
rms(prec ) = 0.65525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
2.1979 1.0433 1.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -77923.14637972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.37611398
PAW double counting = 75319.02103930 -74922.03299631
entropy T*S EENTRO = 0.08145759
eigenvalues EBANDS = -5435.09488663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55572626 eV
energy without entropy = -846.63718386 energy(sigma->0) = -846.58287880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.1627328E+00 (-0.8570380E-01)
number of electron 560.0000369 magnetization
augmentation part 41.6933891 magnetization
Broyden mixing:
rms(total) = 0.21463E+00 rms(broyden)= 0.21395E+00
rms(prec ) = 0.23527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.4088 1.0797 1.0797 0.7591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78034.54270415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.04973613
PAW double counting = 81733.44772884 -81336.92811645
entropy T*S EENTRO = 0.10884582
eigenvalues EBANDS = -5327.76840923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39299350 eV
energy without entropy = -846.50183932 energy(sigma->0) = -846.42927544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.5724910E-02 (-0.3544202E-01)
number of electron 560.0000367 magnetization
augmentation part 41.6592760 magnetization
Broyden mixing:
rms(total) = 0.15038E+00 rms(broyden)= 0.14963E+00
rms(prec ) = 0.17124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
2.4918 1.1215 1.1215 0.6567 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78069.17757509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35664025
PAW double counting = 82805.02545973 -82408.56534994
entropy T*S EENTRO = 0.10736977
eigenvalues EBANDS = -5294.38518866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39871841 eV
energy without entropy = -846.50608818 energy(sigma->0) = -846.43450834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.2694619E-01 (-0.1714259E-01)
number of electron 560.0000369 magnetization
augmentation part 41.6521718 magnetization
Broyden mixing:
rms(total) = 0.14650E+00 rms(broyden)= 0.14592E+00
rms(prec ) = 0.16132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.5266 1.1273 1.1273 0.6552 0.6552 0.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78086.87450598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73353852
PAW double counting = 82909.38236248 -82512.90054993
entropy T*S EENTRO = 0.12065732
eigenvalues EBANDS = -5277.07320016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37177223 eV
energy without entropy = -846.49242954 energy(sigma->0) = -846.41199133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.2576986E-01 (-0.1555468E-01)
number of electron 560.0000368 magnetization
augmentation part 41.6472331 magnetization
Broyden mixing:
rms(total) = 0.80463E-01 rms(broyden)= 0.79976E-01
rms(prec ) = 0.98837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
2.5204 1.5499 0.9745 0.9745 0.7130 0.7130 0.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78093.58874440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85291257
PAW double counting = 82927.14350332 -82530.64968790
entropy T*S EENTRO = 0.13632015
eigenvalues EBANDS = -5270.48023164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34600237 eV
energy without entropy = -846.48232252 energy(sigma->0) = -846.39144242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) :-0.9083784E-02 (-0.2124016E-01)
number of electron 560.0000369 magnetization
augmentation part 41.6473710 magnetization
Broyden mixing:
rms(total) = 0.11785E+00 rms(broyden)= 0.11709E+00
rms(prec ) = 0.14107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
2.5569 1.5584 1.0425 0.9662 0.9662 0.5479 0.5479 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78108.61727409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99412413
PAW double counting = 82610.25475413 -82213.69338685
entropy T*S EENTRO = 0.12818249
eigenvalues EBANDS = -5255.66141150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35508616 eV
energy without entropy = -846.48326865 energy(sigma->0) = -846.39781365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.2018802E-01 (-0.8838368E-02)
number of electron 560.0000368 magnetization
augmentation part 41.6475899 magnetization
Broyden mixing:
rms(total) = 0.53451E-01 rms(broyden)= 0.52696E-01
rms(prec ) = 0.63818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
2.5385 2.1793 0.9835 0.9835 0.8854 0.5582 0.5582 0.3626 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78118.73624512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07591190
PAW double counting = 82523.68098888 -82127.08994978
entropy T*S EENTRO = 0.14357865
eigenvalues EBANDS = -5245.64910819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33489814 eV
energy without entropy = -846.47847679 energy(sigma->0) = -846.38275769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3340891E-02 (-0.2442325E-02)
number of electron 560.0000368 magnetization
augmentation part 41.6440467 magnetization
Broyden mixing:
rms(total) = 0.35732E-01 rms(broyden)= 0.35500E-01
rms(prec ) = 0.44903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0235
2.5600 2.2109 0.9879 0.9879 0.8888 0.7249 0.6031 0.6031 0.3340 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78128.64003235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15990183
PAW double counting = 82305.45173679 -81908.81522941
entropy T*S EENTRO = 0.14221363
eigenvalues EBANDS = -5235.87007326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33155725 eV
energy without entropy = -846.47377088 energy(sigma->0) = -846.37896179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.9316835E-03 (-0.9583594E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6471600 magnetization
Broyden mixing:
rms(total) = 0.22100E-01 rms(broyden)= 0.21923E-01
rms(prec ) = 0.30138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0117
2.5244 2.3894 0.9759 0.9759 0.9275 0.9275 0.5702 0.5702 0.5777 0.3449
0.3449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78135.48403028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18493221
PAW double counting = 82271.78483351 -81875.13317808
entropy T*S EENTRO = 0.14346601
eigenvalues EBANDS = -5229.06657446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33062556 eV
energy without entropy = -846.47409157 energy(sigma->0) = -846.37844757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.2814809E-03 (-0.4463228E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6465648 magnetization
Broyden mixing:
rms(total) = 0.19118E-01 rms(broyden)= 0.19080E-01
rms(prec ) = 0.27179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0331
2.5796 2.4274 1.2107 1.2107 0.9584 0.9584 0.6006 0.6006 0.5827 0.5827
0.3425 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78141.97459854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21592798
PAW double counting = 82230.30822678 -81833.64712917
entropy T*S EENTRO = 0.14417980
eigenvalues EBANDS = -5222.61743942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33090705 eV
energy without entropy = -846.47508684 energy(sigma->0) = -846.37896698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) :-0.1860097E-02 (-0.5942925E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6465648 magnetization
Broyden mixing:
rms(total) = 0.26577E-01 rms(broyden)= 0.26430E-01
rms(prec ) = 0.32805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
2.9405 2.5503 1.2212 1.2212 1.0377 1.0377 0.7849 0.5824 0.5824 0.5423
0.5423 0.3422 0.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78152.34712797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25701044
PAW double counting = 82209.91169266 -81813.23954482
entropy T*S EENTRO = 0.14593361
eigenvalues EBANDS = -5212.30065660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33276714 eV
energy without entropy = -846.47870075 energy(sigma->0) = -846.38141168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1568691E-02 (-0.4045506E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6467594 magnetization
Broyden mixing:
rms(total) = 0.11971E-01 rms(broyden)= 0.11783E-01
rms(prec ) = 0.15639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
3.2204 2.5787 1.2597 1.2597 1.1873 1.1873 0.5861 0.5861 0.6855 0.5962
0.5962 0.5492 0.3378 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78160.08101776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28761371
PAW double counting = 82184.02937111 -81787.34753318
entropy T*S EENTRO = 0.14752217
eigenvalues EBANDS = -5204.61021741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33433583 eV
energy without entropy = -846.48185800 energy(sigma->0) = -846.38350989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2542403E-02 (-0.1937896E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6463251 magnetization
Broyden mixing:
rms(total) = 0.89137E-02 rms(broyden)= 0.88405E-02
rms(prec ) = 0.11398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
3.7373 2.5512 2.0953 1.2462 1.2462 1.0935 0.9132 0.5828 0.5828 0.6246
0.6246 0.5644 0.5644 0.3383 0.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78165.46493915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30746852
PAW double counting = 82190.68165405 -81794.00002921
entropy T*S EENTRO = 0.14758885
eigenvalues EBANDS = -5199.24854682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33687824 eV
energy without entropy = -846.48446708 energy(sigma->0) = -846.38607452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3942579E-02 (-0.1200525E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6458268 magnetization
Broyden mixing:
rms(total) = 0.41841E-02 rms(broyden)= 0.41301E-02
rms(prec ) = 0.54125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
4.7953 2.6376 2.3413 1.2144 1.2144 1.1572 0.9715 0.9715 0.5831 0.5831
0.5889 0.5889 0.6439 0.5406 0.3385 0.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78172.60223122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32464090
PAW double counting = 82234.84299953 -81838.16615812
entropy T*S EENTRO = 0.14841129
eigenvalues EBANDS = -5192.12840873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34082081 eV
energy without entropy = -846.48923211 energy(sigma->0) = -846.39029125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2078255E-02 (-0.3839473E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6454190 magnetization
Broyden mixing:
rms(total) = 0.48392E-02 rms(broyden)= 0.48291E-02
rms(prec ) = 0.58646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
5.4285 2.6725 2.4259 1.3631 1.3631 1.0654 1.0654 0.9953 0.5822 0.5822
0.6290 0.6290 0.6315 0.6315 0.5126 0.3384 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78175.97415356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32907584
PAW double counting = 82247.16098099 -81850.48640631
entropy T*S EENTRO = 0.14838540
eigenvalues EBANDS = -5188.76070696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34289907 eV
energy without entropy = -846.49128447 energy(sigma->0) = -846.39236087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.7079027E-03 (-0.1792197E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6455578 magnetization
Broyden mixing:
rms(total) = 0.32861E-02 rms(broyden)= 0.32685E-02
rms(prec ) = 0.39130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
5.8705 2.7039 2.4125 1.5625 1.1584 1.1584 0.9085 0.9085 0.9662 0.9662
0.5826 0.5826 0.5909 0.5909 0.6083 0.5477 0.3384 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78177.00216214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32785197
PAW double counting = 82250.55806143 -81853.88332108
entropy T*S EENTRO = 0.14843878
eigenvalues EBANDS = -5187.73240146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34360697 eV
energy without entropy = -846.49204575 energy(sigma->0) = -846.39308657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.4018822E-03 (-0.1044823E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6454233 magnetization
Broyden mixing:
rms(total) = 0.20779E-02 rms(broyden)= 0.20453E-02
rms(prec ) = 0.25522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
6.5518 2.8687 2.5424 1.5109 1.5109 1.1521 1.1521 1.0698 1.0698 0.8557
0.8557 0.5828 0.5828 0.5910 0.5910 0.6110 0.5377 0.3384 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78177.42571568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32762743
PAW double counting = 82250.96626106 -81854.29140057
entropy T*S EENTRO = 0.14842521
eigenvalues EBANDS = -5187.30913183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34400885 eV
energy without entropy = -846.49243406 energy(sigma->0) = -846.39348392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.3614717E-03 (-0.3957588E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6455111 magnetization
Broyden mixing:
rms(total) = 0.88567E-03 rms(broyden)= 0.88034E-03
rms(prec ) = 0.10826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
7.1605 3.1085 2.6129 2.2828 1.3721 1.1613 1.1613 1.0019 1.0019 0.9870
0.9870 0.5828 0.5828 0.5916 0.5916 0.6493 0.6493 0.5332 0.3384 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78177.73931264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32676390
PAW double counting = 82252.95239987 -81856.27740881
entropy T*S EENTRO = 0.14832300
eigenvalues EBANDS = -5186.99506117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34437033 eV
energy without entropy = -846.49269332 energy(sigma->0) = -846.39381133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1880346E-03 (-0.1939742E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6455063 magnetization
Broyden mixing:
rms(total) = 0.56977E-03 rms(broyden)= 0.56565E-03
rms(prec ) = 0.66483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
7.4429 3.3560 2.5920 2.5035 1.2491 1.2491 1.2407 1.0634 1.0634 1.0119
0.5829 0.5829 0.8365 0.8365 0.5906 0.5906 0.7177 0.6260 0.5361 0.3384
0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78177.87398269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32668737
PAW double counting = 82251.14568424 -81854.47032194
entropy T*S EENTRO = 0.14820575
eigenvalues EBANDS = -5186.86075662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34455836 eV
energy without entropy = -846.49276412 energy(sigma->0) = -846.39396028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5775096E-04 (-0.6177566E-06)
number of electron 560.0000368 magnetization
augmentation part 41.6454708 magnetization
Broyden mixing:
rms(total) = 0.49824E-03 rms(broyden)= 0.49690E-03
rms(prec ) = 0.55736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
7.4269 3.3718 2.5879 2.5007 1.2853 1.2853 1.1187 1.1187 1.0877 1.0877
0.9448 0.5829 0.5829 0.7550 0.7550 0.5890 0.5890 0.3384 0.3384 0.6402
0.6402 0.5345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78177.90277309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32686485
PAW double counting = 82250.08785925 -81853.41248482
entropy T*S EENTRO = 0.14813656
eigenvalues EBANDS = -5186.83214440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34461611 eV
energy without entropy = -846.49275267 energy(sigma->0) = -846.39399496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1632726E-04 (-0.1890920E-06)
number of electron 560.0000368 magnetization
augmentation part 41.6454709 magnetization
Broyden mixing:
rms(total) = 0.42294E-03 rms(broyden)= 0.42263E-03
rms(prec ) = 0.47687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
7.6592 3.6261 2.4499 2.4499 1.8485 1.4378 1.1258 1.1258 1.1521 1.1521
0.9780 0.9780 0.5828 0.5828 0.9624 0.8782 0.5908 0.5908 0.7074 0.6280
0.5357 0.3384 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78177.90381201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32689039
PAW double counting = 82249.84218378 -81853.16685236
entropy T*S EENTRO = 0.14813949
eigenvalues EBANDS = -5186.83110727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34463244 eV
energy without entropy = -846.49277193 energy(sigma->0) = -846.39401227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.2662226E-04 (-0.1931836E-06)
number of electron 560.0000368 magnetization
augmentation part 41.6454795 magnetization
Broyden mixing:
rms(total) = 0.15185E-03 rms(broyden)= 0.15084E-03
rms(prec ) = 0.18094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
7.8906 3.9939 2.6881 2.6881 1.8499 1.8499 1.1443 1.1443 1.0583 1.0583
1.0276 1.0276 0.8826 0.8826 0.5828 0.5828 0.3384 0.3384 0.5908 0.5908
0.7215 0.7215 0.6234 0.5358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78177.90843615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32679630
PAW double counting = 82249.58054522 -81852.90531531
entropy T*S EENTRO = 0.14811458
eigenvalues EBANDS = -5186.82628922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34465906 eV
energy without entropy = -846.49277364 energy(sigma->0) = -846.39403059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7650087E-05 (-0.1134310E-06)
number of electron 560.0000368 magnetization
augmentation part 41.6454795 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46163.52275454
-Hartree energ DENC = -78177.91301724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32695297
PAW double counting = 82249.19851905 -81852.52326580
entropy T*S EENTRO = 0.14808575
eigenvalues EBANDS = -5186.82186696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34466671 eV
energy without entropy = -846.49275246 energy(sigma->0) = -846.39402863
--------------------------------------------------------------------------------------------------------
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 -90.0864 2 -90.1046 3 -90.1492 4 -89.9219 5 -89.9610
6 -90.1036 7 -90.3044 8 -90.0365 9 -90.0604 10 -89.7998
11 -89.9210 12 -90.2170 13 -90.1011 14 -90.0307 15 -90.2073
16 -90.0666 17 -90.9239 18 -89.9259 19 -90.1683 20 -90.0748
21 -90.2319 22 -90.0045 23 -89.9962 24 -90.5392 25 -89.9264
26 -90.3255 27 -90.0853 28 -91.0437 29 -90.6509 30 -90.3362
31 -90.3132 32 -75.4765 33 -76.0821 34 -75.9809 35 -76.0365
36 -76.4714 37 -75.9303 38 -75.9766 39 -75.7207 40 -75.9864
41 -76.1088 42 -76.0080 43 -75.7478 44 -75.9643 45 -76.2443
46 -75.9386 47 -76.4463 48 -75.4591 49 -75.9163 50 -75.9355
51 -75.8687 52 -76.4574 53 -76.0474 54 -75.9930 55 -76.1133
56 -75.9941 57 -76.0800 58 -76.0040 59 -76.1489 60 -75.9355
61 -75.9083 62 -76.3267 63 -75.4654 64 -76.2457 65 -75.9459
66 -76.6783 67 -76.5051 68 -76.1851 69 -75.9506 70 -76.3881
71 -76.0087 72 -76.1807 73 -76.0016 74 -76.3131 75 -76.0049
76 -76.4876 77 -76.0541 78 -76.1874 79 -75.4639 80 -75.8646
81 -75.9279 82 -76.4055 83 -76.5092 84 -75.9785 85 -75.9762
86 -76.7258 87 -76.0183 88 -76.3236 89 -76.0141 90 -76.2258
91 -75.9456 92 -76.0333 93 -75.9549 94 -75.8469 95 -76.1825
96 -76.1402 97 -76.1655 98 -76.1438 99 -75.7426 100 -75.8010
101 -75.9286 102 -38.9562 103 -40.7026 104 -38.9693 105 -40.6802
106 -38.9388 107 -40.7309 108 -38.9573 109 -40.7355 110 -40.1754
111 -40.2218 112 -40.4126 113 -39.9820 114 -39.7440 115 -40.0401
116 -39.5630 117 -40.3941
E-fermi : -2.3060 XC(G=0): -6.1349 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1858 2.00000
2 -21.6754 2.00000
3 -21.6131 2.00000
4 -21.5209 2.00000
5 -21.4876 2.00000
6 -21.3823 2.00000
7 -21.3595 2.00000
8 -21.3468 2.00000
9 -21.3161 2.00000
10 -21.2651 2.00000
11 -21.2584 2.00000
12 -21.2445 2.00000
13 -21.1560 2.00000
14 -21.1106 2.00000
15 -20.9963 2.00000
16 -20.9605 2.00000
17 -20.9115 2.00000
18 -20.8869 2.00000
19 -20.8048 2.00000
20 -20.7677 2.00000
21 -20.7612 2.00000
22 -20.7497 2.00000
23 -20.7122 2.00000
24 -20.6831 2.00000
25 -20.5761 2.00000
26 -20.4951 2.00000
27 -20.4461 2.00000
28 -20.4009 2.00000
29 -20.3377 2.00000
30 -20.3153 2.00000
31 -20.3097 2.00000
32 -20.2730 2.00000
33 -20.2249 2.00000
34 -20.1730 2.00000
35 -20.1173 2.00000
36 -20.1007 2.00000
37 -20.0796 2.00000
38 -20.0532 2.00000
39 -20.0341 2.00000
40 -20.0097 2.00000
41 -19.9825 2.00000
42 -19.9253 2.00000
43 -19.8893 2.00000
44 -19.8621 2.00000
45 -19.8494 2.00000
46 -19.8199 2.00000
47 -19.8179 2.00000
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49 -19.7348 2.00000
50 -19.7237 2.00000
51 -19.7175 2.00000
52 -19.6986 2.00000
53 -19.6955 2.00000
54 -19.6842 2.00000
55 -19.6648 2.00000
56 -19.6614 2.00000
57 -19.6500 2.00000
58 -19.6366 2.00000
59 -19.6351 2.00000
60 -19.6287 2.00000
61 -19.6208 2.00000
62 -19.6171 2.00000
63 -19.6132 2.00000
64 -19.5890 2.00000
65 -19.5802 2.00000
66 -19.5691 2.00000
67 -19.5617 2.00000
68 -19.5483 2.00000
69 -19.5465 2.00000
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72 -11.0935 2.00000
73 -11.0097 2.00000
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75 -10.7285 2.00000
76 -10.7017 2.00000
77 -10.6853 2.00000
78 -10.6449 2.00000
79 -10.6183 2.00000
80 -10.4793 2.00000
81 -10.3229 2.00000
82 -9.9670 2.00000
83 -9.9521 2.00000
84 -9.8939 2.00000
85 -9.7714 2.00000
86 -9.7539 2.00000
87 -9.7370 2.00000
88 -9.6804 2.00000
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90 -9.5848 2.00000
91 -9.5556 2.00000
92 -9.2076 2.00000
93 -9.0022 2.00000
94 -8.8995 2.00000
95 -8.8672 2.00000
96 -8.7961 2.00000
97 -8.7393 2.00000
98 -8.7181 2.00000
99 -8.6189 2.00000
100 -8.5607 2.00000
101 -8.5278 2.00000
102 -8.4925 2.00000
103 -8.4168 2.00000
104 -8.3298 2.00000
105 -8.2902 2.00000
106 -8.2222 2.00000
107 -8.1112 2.00000
108 -8.0644 2.00000
109 -8.0202 2.00000
110 -8.0103 2.00000
111 -7.9903 2.00000
112 -7.9751 2.00000
113 -7.8876 2.00000
114 -7.8794 2.00000
115 -7.8682 2.00000
116 -7.8233 2.00000
117 -7.8131 2.00000
118 -7.7968 2.00000
119 -7.7358 2.00000
120 -7.7115 2.00000
121 -7.6840 2.00000
122 -7.6437 2.00000
123 -7.6350 2.00000
124 -7.5983 2.00000
125 -7.5426 2.00000
126 -7.5237 2.00000
127 -7.5084 2.00000
128 -7.4749 2.00000
129 -7.4727 2.00000
130 -7.4017 2.00000
131 -7.3883 2.00000
132 -7.3749 2.00000
133 -7.3314 2.00000
134 -7.3267 2.00000
135 -7.2976 2.00000
136 -7.2308 2.00000
137 -7.1862 2.00000
138 -7.1662 2.00000
139 -6.9369 2.00000
140 -6.8424 2.00000
141 -6.7023 2.00000
142 -6.3341 2.00000
143 -6.0574 2.00000
144 -5.7995 2.00000
145 -5.7402 2.00000
146 -5.6624 2.00000
147 -5.6428 2.00000
148 -5.5569 2.00000
149 -5.4927 2.00000
150 -5.4701 2.00000
151 -5.4133 2.00000
152 -5.3970 2.00000
153 -5.3785 2.00000
154 -5.3435 2.00000
155 -5.3297 2.00000
156 -5.2850 2.00000
157 -5.2657 2.00000
158 -5.2614 2.00000
159 -5.2383 2.00000
160 -5.2132 2.00000
161 -5.1734 2.00000
162 -5.1485 2.00000
163 -5.1356 2.00000
164 -5.1181 2.00000
165 -5.1037 2.00000
166 -5.0822 2.00000
167 -5.0291 2.00000
168 -4.9893 2.00000
169 -4.9536 2.00000
170 -4.9258 2.00000
171 -4.8989 2.00000
172 -4.8806 2.00000
173 -4.8659 2.00000
174 -4.8288 2.00000
175 -4.8198 2.00000
176 -4.8036 2.00000
177 -4.7788 2.00000
178 -4.7477 2.00000
179 -4.7035 2.00000
180 -4.6890 2.00000
181 -4.6617 2.00000
182 -4.6378 2.00000
183 -4.6315 2.00000
184 -4.6129 2.00000
185 -4.5763 2.00000
186 -4.5544 2.00000
187 -4.5379 2.00000
188 -4.5298 2.00000
189 -4.5273 2.00000
190 -4.5088 2.00000
191 -4.4840 2.00000
192 -4.4397 2.00000
193 -4.4270 2.00000
194 -4.4040 2.00000
195 -4.3910 2.00000
196 -4.3758 2.00000
197 -4.3385 2.00000
198 -4.3282 2.00000
199 -4.3239 2.00000
200 -4.2674 2.00000
201 -4.2355 2.00000
202 -4.1893 2.00000
203 -4.1755 2.00000
204 -4.1495 2.00000
205 -4.1356 2.00000
206 -4.1192 2.00000
207 -4.1051 2.00000
208 -4.0750 2.00000
209 -4.0537 2.00000
210 -4.0338 2.00000
211 -4.0144 2.00000
212 -4.0074 2.00000
213 -3.9681 2.00000
214 -3.8955 2.00000
215 -3.8773 2.00000
216 -3.8560 2.00000
217 -3.8157 2.00000
218 -3.8046 2.00000
219 -3.7681 2.00000
220 -3.7652 2.00000
221 -3.7567 2.00000
222 -3.7243 2.00000
223 -3.6994 2.00000
224 -3.6772 2.00000
225 -3.6545 2.00000
226 -3.6138 2.00000
227 -3.6023 2.00000
228 -3.5819 2.00000
229 -3.5722 2.00000
230 -3.5607 2.00000
231 -3.5520 2.00000
232 -3.5321 2.00000
233 -3.5308 2.00000
234 -3.4792 2.00000
235 -3.4663 2.00000
236 -3.4164 2.00000
237 -3.4066 2.00000
238 -3.3956 2.00000
239 -3.3701 2.00000
240 -3.3628 2.00000
241 -3.3536 2.00000
242 -3.3047 2.00000
243 -3.2911 2.00000
244 -3.2711 2.00000
245 -3.2426 2.00000
246 -3.1960 2.00000
247 -3.1888 2.00000
248 -3.1584 2.00000
249 -3.1514 2.00000
250 -3.1419 2.00000
251 -3.1174 2.00000
252 -3.0877 2.00000
253 -3.0741 2.00000
254 -3.0495 2.00000
255 -3.0108 2.00001
256 -2.9954 2.00001
257 -2.9873 2.00002
258 -2.9618 2.00004
259 -2.9560 2.00004
260 -2.9443 2.00006
261 -2.9196 2.00013
262 -2.9044 2.00020
263 -2.8814 2.00037
264 -2.8636 2.00058
265 -2.8451 2.00093
266 -2.7922 2.00313
267 -2.7613 2.00593
268 -2.7473 2.00776
269 -2.6877 2.02126
270 -2.6683 2.02799
271 -2.6530 2.03410
272 -2.6021 2.05705
273 -2.5503 2.07091
274 -2.5397 2.06985
275 -2.4959 2.03813
276 -2.4846 2.02033
277 -2.4574 1.95625
278 -2.4304 1.85917
279 -2.4114 1.76899
280 -2.3958 1.68122
281 2.6966 -0.00000
282 3.1091 0.00000
283 3.5995 0.00000
284 3.9864 0.00000
285 4.3632 0.00000
286 4.3788 0.00000
287 4.4527 0.00000
288 4.5609 0.00000
289 4.6700 0.00000
290 4.8741 0.00000
291 4.9514 0.00000
292 5.0239 0.00000
293 5.0932 0.00000
294 5.2390 0.00000
295 5.2940 0.00000
296 5.3394 0.00000
297 5.4058 0.00000
298 5.4510 0.00000
299 5.4938 0.00000
300 5.5621 0.00000
301 5.5737 0.00000
302 5.6998 0.00000
303 5.7796 0.00000
304 5.8212 0.00000
305 5.8961 0.00000
306 5.9649 0.00000
307 6.0177 0.00000
308 6.1124 0.00000
309 6.1628 0.00000
310 6.2189 0.00000
311 6.2320 0.00000
312 6.2735 0.00000
313 6.3044 0.00000
314 6.3514 0.00000
315 6.4124 0.00000
316 6.4329 0.00000
317 6.4588 0.00000
318 6.4973 0.00000
319 6.5341 0.00000
320 6.5742 0.00000
321 6.6012 0.00000
322 6.6176 0.00000
323 6.6325 0.00000
324 6.6827 0.00000
325 6.7232 0.00000
326 6.7815 0.00000
327 6.7986 0.00000
328 6.8365 0.00000
329 6.8466 0.00000
330 6.8842 0.00000
331 6.9185 0.00000
332 6.9318 0.00000
333 6.9568 0.00000
334 6.9849 0.00000
335 7.0269 0.00000
336 7.0760 0.00000
337 7.1049 0.00000
338 7.1190 0.00000
339 7.1659 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1664 2.00000
2 -21.7115 2.00000
3 -21.5775 2.00000
4 -21.5244 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 483.59719 483.59719 483.59719
Ewald 57558.17696 57770.30440-69165.14762 16.34485 294.68120 -233.66410
Hartree 67701.52760 67478.55154-57002.11453 32.36087 292.31305 -117.76975
E(xc) -2610.69935 -2608.53203 -2610.37448 0.89212 -0.04923 -0.47888
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n-local -802.63073 -794.06628 -778.29541 -9.32646 -2.10841 -2.13280
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -16.6436979 -26.7055638 -45.7105970 6.8220758 -0.0127051 0.2730812
in kB -11.9874842 -19.2344590 -32.9226752 4.9135430 -0.0091508 0.1966844
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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0.238E+02 0.224E+03 -.888E+03 -.301E+02 -.248E+03 0.903E+03 0.629E+01 0.245E+02 -.144E+02 0.656E-04 0.305E-03 0.660E-03
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0.467E+02 0.647E+02 -.178E+03 -.605E+02 -.779E+02 0.162E+03 0.129E+02 0.134E+02 0.176E+02 -.436E-03 0.182E-03 0.455E-03
0.126E+01 -.920E+02 0.656E+03 -.344E+01 0.113E+03 -.652E+03 0.209E+01 -.205E+02 -.417E+01 -.308E-03 0.164E-03 0.349E-03
0.288E+02 0.180E+02 -.388E+03 -.390E+02 -.114E+02 0.400E+03 0.102E+02 -.662E+01 -.122E+02 -.128E-03 0.167E-03 0.371E-03
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0.933E+02 -.109E+03 -.649E+03 -.111E+03 0.107E+03 0.628E+03 0.172E+02 0.165E+01 0.206E+02 0.280E-03 -.701E-03 0.141E-02
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0.293E+02 -.113E+03 -.861E+03 -.484E+01 0.879E+02 0.861E+03 -.244E+02 0.239E+02 -.205E+01 0.493E-03 -.848E-03 0.162E-02
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0.135E+03 -.134E+03 -.841E+03 -.161E+03 0.156E+03 0.828E+03 0.279E+02 -.239E+02 0.144E+02 -.107E-04 -.103E-02 0.242E-03
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-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.350E-04 0.225E-04 0.110E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.635E-04 -.931E-04 -.140E-03
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-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.590E-04 0.134E-03 -.129E-03
-.266E+02 0.390E+02 -.271E+02 0.318E+02 -.423E+02 0.223E+02 -.523E+01 0.332E+01 0.479E+01 0.185E-04 -.724E-05 0.798E-04
0.448E+02 0.543E+02 -.943E+02 -.506E+02 -.589E+02 0.909E+02 0.574E+01 0.463E+01 0.341E+01 -.746E-04 0.398E-04 0.651E-04
0.487E+02 -.741E+02 -.146E+03 -.537E+02 0.807E+02 0.145E+03 0.500E+01 -.659E+01 0.530E+00 -.755E-04 0.719E-04 0.792E-04
-.259E+02 0.740E+02 -.159E+03 0.281E+02 -.818E+02 0.160E+03 -.215E+01 0.779E+01 -.244E+00 -.417E-04 0.402E-04 0.180E-03
0.242E+02 -.487E+01 -.191E+03 -.288E+02 0.232E+01 0.197E+03 0.448E+01 0.256E+01 -.619E+01 -.247E-03 -.173E-03 0.420E-03
-.766E+02 -.498E+02 -.166E+03 0.825E+02 0.548E+02 0.168E+03 -.616E+01 -.508E+01 -.161E+01 -.441E-03 -.433E-03 -.692E-04
-.557E+01 0.272E+01 -.184E+03 0.663E+01 -.349E+01 0.188E+03 -.162E+01 0.118E+01 -.621E+01 0.328E-05 -.702E-04 -.428E-03
0.330E+02 -.833E+02 -.200E+03 -.355E+02 0.904E+02 0.207E+03 0.209E+01 -.629E+01 -.628E+01 0.105E-03 -.566E-04 0.265E-03
-----------------------------------------------------------------------------------------------
-.876E+02 -.874E+02 0.429E+02 0.568E-12 0.114E-12 0.497E-11 0.876E+02 0.874E+02 -.429E+02 0.631E-03 -.329E-02 0.382E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.033822 0.037979 0.027383
3.58065 1.22216 7.20237 -0.057197 -0.052343 0.033245
2.96566 0.87265 14.27601 0.008920 -0.057469 0.153017
0.91763 3.88766 3.51309 -0.023700 -0.007069 0.095581
0.84938 3.73618 10.84339 -0.222716 0.287095 -0.665684
3.36384 3.62790 5.36278 0.019032 0.006099 0.080884
3.31414 3.41611 12.58553 0.121145 0.086250 -0.028593
1.19462 6.16473 8.95528 -0.040088 -0.144642 0.125365
3.63807 6.09720 7.19090 0.025886 0.019552 0.112195
3.10059 5.82770 14.39688 0.377323 0.231952 0.623787
1.04515 8.74535 3.44062 0.022473 -0.006392 0.102203
0.79931 8.55019 10.86674 0.234878 -0.066118 -0.075025
3.44327 8.50887 5.35962 -0.006241 -0.042541 0.112872
3.30672 8.19720 12.62147 -0.019285 0.015553 -0.093970
6.02722 1.70194 9.06670 0.055224 -0.084692 -0.211961
8.41137 0.97806 7.22696 0.069546 0.005322 0.019743
7.91697 1.18745 14.44320 -0.002173 0.055447 0.073691
5.75312 3.60997 3.48643 0.010529 0.015805 0.096779
5.78579 4.15253 10.80634 -0.182092 0.865151 -0.290862
8.19149 3.40094 5.38287 0.023636 0.002376 0.095163
8.10449 3.44738 12.56137 -0.106446 0.001479 0.018246
6.09912 6.62892 9.02959 -0.067431 -0.057597 0.133045
8.47371 5.90592 7.15372 -0.006684 0.036733 0.092022
7.95616 6.40898 15.29527 -0.164881 -0.140847 0.062459
5.82431 8.48726 3.46446 -0.003922 0.014318 0.096025
5.68854 9.02657 10.85883 0.373878 -0.652253 0.549029
8.28989 8.29991 5.31138 0.006897 -0.008237 0.138626
8.13315 8.34625 12.77222 -0.033702 0.027878 -0.029150
9.39878 3.78882 15.23830 -0.112497 -0.021832 0.035393
5.31142 2.09797 15.30280 0.091002 0.158180 0.185438
6.07824 4.71714 16.89170 -0.157525 0.089673 0.599531
0.63546 0.18203 2.42785 -0.013349 -0.007144 -0.033717
0.73207 0.31376 10.27931 -0.124598 0.010569 -0.086576
2.87554 2.37976 6.29488 -0.006616 0.045180 -0.026615
3.00029 1.83692 12.95424 -0.013428 0.056913 -0.062268
1.44258 2.65182 2.52740 0.007026 0.005001 -0.044688
1.45982 2.72874 9.72879 -0.024488 -0.082843 -0.035278
4.01271 4.80434 6.28263 0.006928 -0.112376 -0.063060
3.44532 4.30451 13.95396 0.011073 0.239771 0.218519
4.47080 3.04400 4.31939 0.061440 -0.023090 -0.056871
4.30768 3.68722 11.26732 -0.561251 -0.680690 1.431624
2.10813 4.27747 4.56105 -0.073738 0.018798 -0.060996
1.86386 3.95465 12.05619 0.008067 0.006624 0.059615
2.54297 0.71836 8.35384 0.043002 -0.001312 -0.028915
1.47007 0.73922 14.91927 0.028059 0.006659 -0.015050
0.07447 1.44374 7.88135 -0.023350 0.025380 -0.045379
8.72923 2.25531 15.40423 0.007032 0.022744 -0.014953
0.43282 5.10407 2.57692 0.003239 -0.001581 -0.022012
0.62879 5.16990 10.11027 -0.209226 0.095440 -0.307785
2.94232 7.26556 6.29074 -0.023645 0.085273 -0.072105
3.64650 6.70304 13.11877 -0.008197 -0.117394 0.185500
1.55355 7.46494 2.50534 0.000669 -0.013965 -0.036113
1.34154 7.61766 9.66182 -0.033062 0.080461 0.045455
4.04763 9.70253 6.29233 0.017173 -0.065947 -0.049021
3.62109 9.18743 13.87341 -0.001468 0.046564 0.022705
4.58206 7.92083 4.35471 0.067670 0.006909 -0.048982
4.22387 8.51366 11.33720 0.395090 0.269495 -0.467587
2.21342 9.14452 4.50882 -0.073088 0.020202 -0.061663
1.75972 8.45988 12.17829 0.031990 -0.008040 0.040624
2.63791 5.65983 8.40368 0.023764 0.019496 -0.057326
0.21787 6.29261 7.66720 0.001325 0.043957 -0.059487
9.11384 5.32445 15.85652 0.040947 0.003945 0.024771
5.37499 9.65934 2.45523 0.032732 -0.019552 -0.031126
5.54627 0.81586 10.35004 0.081981 -0.049734 0.238729
7.90330 1.93310 6.01566 -0.023676 0.068167 -0.036373
7.60978 1.95083 13.02012 0.016971 0.008113 -0.016340
6.27660 2.34148 2.54339 -0.002603 -0.009593 -0.038320
6.35765 3.19769 9.61702 0.056846 -0.050798 0.185647
8.50401 4.36893 6.64983 -0.002720 -0.110634 -0.090233
8.90592 4.19361 13.73754 0.012751 0.019888 -0.042976
9.43985 3.24281 4.36181 0.097561 -0.017552 -0.078475
9.16057 3.21527 11.41894 1.189751 -0.281892 -1.807421
6.91752 3.98328 4.56456 -0.073369 0.021015 -0.057166
6.81774 4.26052 12.05957 0.008672 -0.002631 0.001705
7.33201 0.98390 8.43668 -0.097321 0.029662 0.057956
6.51120 0.92999 15.26295 0.000912 -0.016380 -0.010875
4.89063 1.84584 7.92346 0.034563 0.015184 0.045609
3.84878 1.43789 15.54302 -0.137502 -0.103172 -0.077185
5.33828 4.79881 2.48351 0.016934 0.009978 -0.051806
5.66636 5.67604 10.26968 -0.177557 0.023041 -0.315195
7.98832 6.81285 5.89714 -0.019207 0.074338 -0.070300
8.02375 7.00950 13.74803 0.016966 0.010379 -0.043278
6.31671 7.20436 2.52549 0.008442 -0.000981 -0.032822
6.25662 8.12866 9.63391 -0.010836 0.110901 -0.060186
8.60621 9.23844 6.60336 0.005122 -0.081437 -0.068947
8.62731 9.53493 13.90086 0.012861 0.000515 0.002388
9.53717 8.16664 4.29089 0.096019 -0.003752 -0.076871
9.06503 8.10797 11.39279 -0.826278 0.190754 1.820237
7.01990 8.89665 4.49628 -0.083286 0.052927 -0.080785
6.69678 8.85660 12.17075 -0.000296 -0.002920 0.013088
7.50172 6.09504 8.43550 0.008075 -0.018835 -0.035060
6.57977 5.54184 15.54221 -0.305949 0.159384 0.169768
5.00684 6.67406 7.83667 -0.034434 0.013428 -0.087222
3.87969 6.05195 15.85569 0.074431 -1.257039 -1.975495
5.53009 3.23429 16.42401 -0.260553 0.511386 0.105564
5.31212 2.70712 13.77696 -0.031081 0.013474 -0.109608
8.10254 7.62480 16.38404 0.026604 0.051807 0.044505
1.17812 3.55453 15.73960 0.062956 -0.010369 -0.001362
1.55936 6.34406 14.56174 -0.066806 -0.012337 -0.029654
7.39583 4.20123 17.75729 0.352370 0.217373 0.320198
5.11997 5.61164 17.98903 1.367436 -1.239003 1.399067
0.94317 1.12583 2.52410 -0.000629 -0.005677 0.006513
1.88421 2.93589 1.71068 0.006994 -0.012427 0.021019
0.87289 5.99837 2.57787 -0.000214 -0.008162 0.011872
1.98471 7.71363 1.67129 0.001310 -0.009714 0.035270
5.71013 0.85173 2.54231 0.001159 -0.015112 -0.011241
6.65283 2.60701 1.68821 0.002141 -0.006937 0.026966
5.71277 5.72099 2.54868 0.005555 -0.006906 0.009474
6.70632 7.45709 1.67235 0.008056 -0.011795 0.032010
5.98103 2.27572 13.20085 0.016824 -0.001587 -0.011236
0.79254 0.18243 14.48605 -0.006658 0.001024 -0.002614
7.50510 8.38653 16.29410 0.011460 -0.000051 0.002896
1.41857 2.60333 15.75498 0.005096 0.006070 -0.000342
1.03472 6.01681 15.32015 -0.037031 0.015272 0.023357
8.11597 4.83474 17.94209 -0.263399 -0.095840 -0.072295
5.40505 5.40040 18.96396 -0.557015 0.411177 -2.395529
3.64060 6.71628 16.48595 -0.386085 0.817759 0.705659
-----------------------------------------------------------------------------------
total drift: -0.030555 -0.007837 0.007899
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3446667118 eV
energy without entropy= -846.4927524580 energy(sigma->0) = -846.39402863
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.473 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.968 0.484 2.078
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 1.000 0.528 2.155
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
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 0.617 0.934 0.459 2.011
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.892 0.432 1.923
29 0.622 0.948 0.466 2.035
30 0.627 0.978 0.498 2.103
31 0.614 0.915 0.438 1.967
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.994 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.250
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.987 0.006 4.233
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.248
71 1.230 3.005 0.005 4.240
72 1.233 3.023 0.006 4.261
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 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
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 2.966 0.004 4.199
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 2.950 0.005 4.189
87 1.229 3.008 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.244
92 1.239 2.964 0.006 4.209
93 1.230 3.008 0.005 4.243
94 1.239 2.972 0.010 4.221
95 1.228 2.995 0.004 4.228
96 1.247 2.980 0.011 4.237
97 1.243 2.956 0.011 4.210
98 1.247 2.955 0.011 4.213
99 1.245 2.960 0.010 4.215
100 1.245 2.949 0.010 4.204
101 1.253 2.880 0.009 4.143
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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.152 0.006 0.000 0.158
116 0.138 0.004 0.000 0.142
117 0.159 0.007 0.000 0.166
--------------------------------------------------
tot 108.12 239.18 16.06 363.36
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1066.028
User time (sec): 865.579
System time (sec): 200.449
Elapsed time (sec): 1066.317
Maximum memory used (kb): 952132.
Average memory used (kb): N/A
Minor page faults: 329003
Major page faults: 0
Voluntary context switches: 25861