iterations/neb0_image09_iter32_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 06:13:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.305 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.537- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.599 0.615- 94 1.62 39 1.62 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.658 0.653- 97 1.64 92 1.64 82 1.66 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.544 0.218 0.653- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.624 0.484 0.722- 95 1.64 101 1.65 92 1.66 100 1.67
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.307 0.190 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 0.596- 10 1.62 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.192 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.375 0.689 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 0.545 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.652- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.618 0.674- 117 0.98 10 1.62
95 0.560 0.338 0.700- 30 1.61 31 1.64
96 0.544 0.278 0.588- 110 0.98 30 1.65
97 0.832 0.783 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.159 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.434 0.761- 115 0.97 31 1.67
101 0.525 0.571 0.766- 116 0.96 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.502 0.766- 100 0.97
116 0.551 0.558 0.805- 101 0.96
117 0.372 0.684 0.704- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304533010 0.089770940 0.609557300
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341113940 0.351615110 0.537468990
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317901300 0.598932850 0.614714060
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339394080 0.841509470 0.538649840
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811942270 0.122439940 0.616823770
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831696580 0.353870400 0.536251170
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814363560 0.657631050 0.653150470
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834488910 0.856134130 0.545361580
0.964294690 0.388993670 0.650501150
0.544026750 0.217841050 0.653313530
0.623970460 0.484348690 0.721909160
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307358750 0.189599410 0.553184480
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354116540 0.442659710 0.595979830
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191542190 0.405994000 0.514732060
0.260968990 0.073721060 0.356579720
0.151117620 0.075463440 0.636769000
0.007642540 0.148162020 0.336411780
0.895565890 0.231835010 0.657750360
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374567980 0.688616500 0.560421630
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371854650 0.943606450 0.591987690
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180557780 0.867730290 0.519806520
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932015470 0.545265520 0.677202590
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781067450 0.200347000 0.555892760
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914262280 0.430349070 0.586311360
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699686030 0.437353180 0.514797090
0.752439570 0.100971920 0.360115750
0.667509320 0.098487310 0.651973170
0.501895550 0.189427200 0.338209490
0.394772500 0.147553500 0.663353200
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823324620 0.718990840 0.586990270
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884914080 0.978792220 0.593544900
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687258290 0.908840570 0.519573010
0.769855280 0.625497020 0.360065400
0.671221630 0.573336190 0.664689090
0.513820880 0.684917630 0.334504850
0.399370190 0.618256230 0.674232280
0.560383640 0.337555200 0.700490780
0.544316050 0.277545250 0.587543700
0.831838520 0.782541420 0.699443930
0.121032750 0.365134180 0.671857440
0.158562150 0.650779310 0.621726510
0.758242640 0.433546160 0.760749400
0.525291680 0.571305480 0.766164830
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
0.613651170 0.232926670 0.563405050
0.081379370 0.018401520 0.618379390
0.770352520 0.860353150 0.695530360
0.145943630 0.267544080 0.672663300
0.106185400 0.617834630 0.654643970
0.829313230 0.502452180 0.766470870
0.551002910 0.557861480 0.805484370
0.371728590 0.684218370 0.703540580
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
0.30453301 0.08977094 0.60955730
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34111394 0.35161511 0.53746899
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31790130 0.59893285 0.61471406
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33939408 0.84150947 0.53864984
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81194227 0.12243994 0.61682377
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83169658 0.35387040 0.53625117
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81436356 0.65763105 0.65315047
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83448891 0.85613413 0.54536158
0.96429469 0.38899367 0.65050115
0.54402675 0.21784105 0.65331353
0.62397046 0.48434869 0.72190916
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30735875 0.18959941 0.55318448
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35411654 0.44265971 0.59597983
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19154219 0.40599400 0.51473206
0.26096899 0.07372106 0.35657972
0.15111762 0.07546344 0.63676900
0.00764254 0.14816202 0.33641178
0.89556589 0.23183501 0.65775036
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37456798 0.68861650 0.56042163
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37185465 0.94360645 0.59198769
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18055778 0.86773029 0.51980652
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93201547 0.54526552 0.67720259
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78106745 0.20034700 0.55589276
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91426228 0.43034907 0.58631136
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69968603 0.43735318 0.51479709
0.75243957 0.10097192 0.36011575
0.66750932 0.09848731 0.65197317
0.50189555 0.18942720 0.33820949
0.39477250 0.14755350 0.66335320
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82332462 0.71899084 0.58699027
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88491408 0.97879222 0.59354490
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68725829 0.90884057 0.51957301
0.76985528 0.62549702 0.36006540
0.67122163 0.57333619 0.66468909
0.51382088 0.68491763 0.33450485
0.39937019 0.61825623 0.67423228
0.56038364 0.33755520 0.70049078
0.54431605 0.27754525 0.58754370
0.83183852 0.78254142 0.69944393
0.12103275 0.36513418 0.67185744
0.15856215 0.65077931 0.62172651
0.75824264 0.43354616 0.76074940
0.52529168 0.57130548 0.76616483
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
0.61365117 0.23292667 0.56340505
0.08137937 0.01840152 0.61837939
0.77035252 0.86035315 0.69553036
0.14594363 0.26754408 0.67266330
0.10618540 0.61783463 0.65464397
0.82931323 0.50245218 0.76647087
0.55100291 0.55786148 0.80548437
0.37172859 0.68421837 0.70354058
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96746710 0.87475677 14.28051337
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32392339 3.42625015 12.59165151
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09773200 5.83619335 14.40132429
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30716452 8.19993756 12.61931608
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91182530 1.19309396 14.45074990
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10431762 3.44822642 12.56312081
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93541912 6.40816739 15.30180020
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13152698 8.34244493 12.77655658
9.39639603 3.79047880 15.23973278
5.30117074 2.12271290 15.30562032
6.08016783 4.71964863 16.91265679
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99500201 1.84751732 12.95982898
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.45062488 4.31341787 13.96242474
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86644839 3.95613545 12.05897799
2.54296535 0.71836160 8.35383557
1.47253845 0.73533991 14.91802037
0.07447136 1.44373813 7.88134753
8.72668061 2.25907452 15.40956495
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64991026 6.71009953 13.12937861
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62347070 9.19480320 13.86889817
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75941279 8.45544162 12.17786081
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08185698 5.31324171 15.86528557
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61097117 1.95224528 13.02327770
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90886422 4.19345905 13.73591492
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81796458 4.26170934 12.06050149
7.33201195 0.98390270 8.43667655
6.50442442 0.95969186 15.27421880
4.89063085 1.84583925 7.92346370
3.84678957 1.43780852 15.54082650
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02273856 7.00607682 13.75182021
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62288597 9.53766461 13.90537998
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69686470 8.85603334 12.17239021
7.50171620 6.09504312 8.43549697
6.54059835 5.58677130 15.57212330
5.00683508 6.67405656 7.83667258
3.89159093 6.02448655 15.79569810
5.46055751 3.28924589 16.41087384
5.30398977 2.70448973 13.76478579
8.10570073 7.62533401 16.38634857
1.17938185 3.55798429 15.74006111
1.54508033 6.34140185 14.56560972
7.38855892 4.22461252 17.82259350
5.11861022 5.56698341 17.94946446
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
5.97961337 2.26971201 13.19927322
0.79298662 0.17931030 14.48719447
7.50656147 8.38355641 16.29466270
1.42212143 2.60703513 15.75894054
1.03470452 6.02037834 15.33678944
8.08109349 4.89605483 17.95663427
5.36914868 5.43598078 18.87063007
3.62224233 6.66724275 16.48232358
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 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) : 0.4236179E+04 (-0.2386258E+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 = 46153.47832757
-Hartree energ DENC = -76260.03752116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88511996
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01371249
eigenvalues EBANDS = -1930.22103130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.17852395 eV
energy without entropy = 4236.16481147 energy(sigma->0) = 4236.17395313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662635E+04 (-0.4562257E+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 = 46153.47832757
-Hartree energ DENC = -76260.03752116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88511996
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161528
eigenvalues EBANDS = -6592.85440941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.45695137 eV
energy without entropy = -426.46856664 energy(sigma->0) = -426.46082313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163610E+03 (-0.5141596E+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 = 46153.47832757
-Hartree energ DENC = -76260.03752116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88511996
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16985883
eigenvalues EBANDS = -7109.37364056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.81793896 eV
energy without entropy = -942.98779779 energy(sigma->0) = -942.87455857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238382E+02 (-0.1233830E+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 = 46153.47832757
-Hartree energ DENC = -76260.03752116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88511996
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17600793
eigenvalues EBANDS = -7121.76361014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20175944 eV
energy without entropy = -955.37776737 energy(sigma->0) = -955.26042875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4079777E+00 (-0.4074412E+00)
number of electron 560.0000424 magnetization
augmentation part 51.8775187 magnetization
Broyden mixing:
rms(total) = 0.81243E+01 rms(broyden)= 0.81187E+01
rms(prec ) = 0.84371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -76260.03752116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88511996
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17547046
eigenvalues EBANDS = -7122.17105036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.60973713 eV
energy without entropy = -955.78520759 energy(sigma->0) = -955.66822728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079443E+03 (-0.4712617E+02)
number of electron 560.0000351 magnetization
augmentation part 42.2380115 magnetization
Broyden mixing:
rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -77587.13332885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.72483140
PAW double counting = 45895.70946219 -45499.07001049
entropy T*S EENTRO = 0.07129777
eigenvalues EBANDS = -5747.16318283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.66543226 eV
energy without entropy = -847.73673002 energy(sigma->0) = -847.68919818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6216920E+00 (-0.1473780E+01)
number of electron 560.0000349 magnetization
augmentation part 41.5555187 magnetization
Broyden mixing:
rms(total) = 0.14819E+01 rms(broyden)= 0.14817E+01
rms(prec ) = 0.15123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
1.2783 1.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -77805.53008884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.85641637
PAW double counting = 65487.88531287 -65090.91879934
entropy T*S EENTRO = 0.11336076
eigenvalues EBANDS = -5539.64544061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04374022 eV
energy without entropy = -847.15710098 energy(sigma->0) = -847.08152714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3201672E+00 (-0.2036630E+00)
number of electron 560.0000354 magnetization
augmentation part 41.7710697 magnetization
Broyden mixing:
rms(total) = 0.60601E+00 rms(broyden)= 0.60592E+00
rms(prec ) = 0.62506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
1.0708 1.0708 2.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -77920.73346452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.92323919
PAW double counting = 75923.51350638 -75526.56689458
entropy T*S EENTRO = 0.04799219
eigenvalues EBANDS = -5428.10345024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72357300 eV
energy without entropy = -846.77156520 energy(sigma->0) = -846.73957040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.9573355E-01 (-0.7188179E-01)
number of electron 560.0000354 magnetization
augmentation part 41.7028930 magnetization
Broyden mixing:
rms(total) = 0.14606E+00 rms(broyden)= 0.14583E+00
rms(prec ) = 0.16098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
2.4723 1.1339 1.1339 0.8387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78037.41831383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.96356637
PAW double counting = 82744.32357871 -82347.92536373
entropy T*S EENTRO = 0.05481485
eigenvalues EBANDS = -5315.82162039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62783946 eV
energy without entropy = -846.68265431 energy(sigma->0) = -846.64611108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.9190936E-02 (-0.1646933E-01)
number of electron 560.0000353 magnetization
augmentation part 41.6667678 magnetization
Broyden mixing:
rms(total) = 0.13536E+00 rms(broyden)= 0.13479E+00
rms(prec ) = 0.15016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
2.5031 1.2404 1.0825 0.7727 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78068.13105248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05972534
PAW double counting = 83223.85474779 -82827.48779873
entropy T*S EENTRO = 0.07664365
eigenvalues EBANDS = -5286.18641266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61864852 eV
energy without entropy = -846.69529218 energy(sigma->0) = -846.64419641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.2781268E-01 (-0.3264599E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6631132 magnetization
Broyden mixing:
rms(total) = 0.86014E-01 rms(broyden)= 0.85436E-01
rms(prec ) = 0.10392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
2.5174 1.6110 0.9974 0.9192 0.9192 0.3915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78077.69587231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22079063
PAW double counting = 83136.06022622 -82739.66014183
entropy T*S EENTRO = 0.10915965
eigenvalues EBANDS = -5276.82049675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59083584 eV
energy without entropy = -846.69999548 energy(sigma->0) = -846.62722239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.1892956E-01 (-0.9919021E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6663689 magnetization
Broyden mixing:
rms(total) = 0.97298E-01 rms(broyden)= 0.96786E-01
rms(prec ) = 0.11242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
2.5494 1.5204 1.0415 0.9492 0.9492 0.3456 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78087.95211305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36016958
PAW double counting = 82853.04343849 -82456.57985200
entropy T*S EENTRO = 0.13130430
eigenvalues EBANDS = -5266.77035216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57190628 eV
energy without entropy = -846.70321058 energy(sigma->0) = -846.61567438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.5763489E-02 (-0.4042521E-02)
number of electron 560.0000353 magnetization
augmentation part 41.6657437 magnetization
Broyden mixing:
rms(total) = 0.48575E-01 rms(broyden)= 0.47899E-01
rms(prec ) = 0.67453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
2.5511 1.9344 1.0284 1.0284 1.0010 0.8327 0.3809 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78095.62359796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43975514
PAW double counting = 82839.70129139 -82443.22167015
entropy T*S EENTRO = 0.13396696
eigenvalues EBANDS = -5259.19138674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56614279 eV
energy without entropy = -846.70010975 energy(sigma->0) = -846.61079844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2360007E-02 (-0.7447753E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6678190 magnetization
Broyden mixing:
rms(total) = 0.80463E-01 rms(broyden)= 0.79940E-01
rms(prec ) = 0.98601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0174
2.5655 1.7810 1.0799 1.0799 1.0429 0.7210 0.3923 0.3306 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78109.49708391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56027282
PAW double counting = 82603.04999369 -82206.51764744
entropy T*S EENTRO = 0.13965173
eigenvalues EBANDS = -5245.49446824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56378278 eV
energy without entropy = -846.70343451 energy(sigma->0) = -846.61033336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.7532362E-02 (-0.1728250E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6646319 magnetization
Broyden mixing:
rms(total) = 0.25771E-01 rms(broyden)= 0.25440E-01
rms(prec ) = 0.35412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
2.5332 2.3073 1.0811 1.0811 1.0234 1.0234 0.6924 0.3764 0.3764 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78111.06946224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57061389
PAW double counting = 82631.06099932 -82234.53128951
entropy T*S EENTRO = 0.13988342
eigenvalues EBANDS = -5243.92249386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55625042 eV
energy without entropy = -846.69613383 energy(sigma->0) = -846.60287822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.9381816E-03 (-0.1234749E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6646520 magnetization
Broyden mixing:
rms(total) = 0.35492E-01 rms(broyden)= 0.35395E-01
rms(prec ) = 0.47193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
2.5816 2.3391 1.1008 1.1008 1.0236 1.0236 0.8961 0.5038 0.3840 0.3840
0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78125.38106007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64575244
PAW double counting = 82466.97877093 -82070.40583687
entropy T*S EENTRO = 0.14348896
eigenvalues EBANDS = -5229.73380255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55718860 eV
energy without entropy = -846.70067756 energy(sigma->0) = -846.60501825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.1051804E-02 (-0.6726151E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6645139 magnetization
Broyden mixing:
rms(total) = 0.15422E-01 rms(broyden)= 0.15300E-01
rms(prec ) = 0.23125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0649
2.6653 2.5340 1.2210 1.2210 1.0759 1.0759 0.7590 0.7590 0.4326 0.4326
0.3767 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78131.43252603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67150242
PAW double counting = 82448.72516419 -82052.14179080
entropy T*S EENTRO = 0.14415209
eigenvalues EBANDS = -5223.71813722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55613680 eV
energy without entropy = -846.70028888 energy(sigma->0) = -846.60418749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.1494217E-02 (-0.1823934E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6643988 magnetization
Broyden mixing:
rms(total) = 0.13913E-01 rms(broyden)= 0.13898E-01
rms(prec ) = 0.20681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
2.8212 2.6148 1.4402 1.4402 1.1079 1.1079 0.9019 0.9019 0.5135 0.4704
0.4047 0.3829 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78139.36158137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70308685
PAW double counting = 82418.16396753 -82021.56806090
entropy T*S EENTRO = 0.14579769
eigenvalues EBANDS = -5215.83633937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55763101 eV
energy without entropy = -846.70342870 energy(sigma->0) = -846.60623024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2916032E-02 (-0.1889022E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6638396 magnetization
Broyden mixing:
rms(total) = 0.10501E-01 rms(broyden)= 0.10460E-01
rms(prec ) = 0.14347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
3.4581 2.5985 1.7352 1.2269 1.2269 1.0983 0.9844 0.9844 0.7172 0.4605
0.4605 0.3999 0.3843 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78148.65230981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73200211
PAW double counting = 82424.88046595 -82028.27854735
entropy T*S EENTRO = 0.14693557
eigenvalues EBANDS = -5206.58459208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56054704 eV
energy without entropy = -846.70748261 energy(sigma->0) = -846.60952557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3348114E-02 (-0.1462043E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6639722 magnetization
Broyden mixing:
rms(total) = 0.73029E-02 rms(broyden)= 0.72043E-02
rms(prec ) = 0.95345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
3.7655 2.5843 1.9816 1.3008 1.3008 1.0212 0.9857 0.9857 0.7614 0.7614
0.4736 0.4736 0.3841 0.3841 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78156.26814456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75360792
PAW double counting = 82442.16021101 -82045.55543024
entropy T*S EENTRO = 0.14773998
eigenvalues EBANDS = -5198.99737782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56389516 eV
energy without entropy = -846.71163514 energy(sigma->0) = -846.61314182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2040792E-02 (-0.8959162E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6638593 magnetization
Broyden mixing:
rms(total) = 0.61506E-02 rms(broyden)= 0.61379E-02
rms(prec ) = 0.75332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
4.4373 2.5946 1.9292 1.5370 1.5370 1.0130 1.0130 0.9788 0.9788 0.6621
0.6621 0.4608 0.4608 0.3824 0.3824 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78160.13782854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76606222
PAW double counting = 82455.90342958 -82059.30163804
entropy T*S EENTRO = 0.14857643
eigenvalues EBANDS = -5195.14003617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56593595 eV
energy without entropy = -846.71451238 energy(sigma->0) = -846.61546143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1843426E-02 (-0.4741310E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6626727 magnetization
Broyden mixing:
rms(total) = 0.50919E-02 rms(broyden)= 0.50422E-02
rms(prec ) = 0.67385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
5.0564 2.6296 2.2449 1.3945 1.3945 1.1554 1.0301 1.0301 0.9245 0.9245
0.6641 0.6641 0.4563 0.4563 0.3824 0.3824 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78163.13298554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77629332
PAW double counting = 82464.41221004 -82067.81419726
entropy T*S EENTRO = 0.14856491
eigenvalues EBANDS = -5192.15316342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56777938 eV
energy without entropy = -846.71634428 energy(sigma->0) = -846.61730101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7446606E-03 (-0.2618371E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6625041 magnetization
Broyden mixing:
rms(total) = 0.26006E-02 rms(broyden)= 0.25874E-02
rms(prec ) = 0.34405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
5.5660 2.6181 2.6181 1.4045 1.4045 1.3591 1.0186 1.0186 0.9102 0.7882
0.7882 0.6458 0.6458 0.4536 0.4536 0.3821 0.3821 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78164.29015584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77355777
PAW double counting = 82475.45419489 -82078.85755466
entropy T*S EENTRO = 0.14849770
eigenvalues EBANDS = -5190.99256246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56852404 eV
energy without entropy = -846.71702174 energy(sigma->0) = -846.61802327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.4614027E-03 (-0.1531972E-04)
number of electron 560.0000352 magnetization
augmentation part 41.6631544 magnetization
Broyden mixing:
rms(total) = 0.28289E-02 rms(broyden)= 0.27982E-02
rms(prec ) = 0.35082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
5.8968 2.7942 2.5303 1.5823 1.3661 1.3661 1.0423 1.0423 0.9887 0.9887
0.6725 0.6725 0.6475 0.6475 0.4505 0.4505 0.3816 0.3816 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78164.76499410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76929947
PAW double counting = 82483.43882313 -82086.84247062
entropy T*S EENTRO = 0.14821308
eigenvalues EBANDS = -5190.51335496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56898544 eV
energy without entropy = -846.71719851 energy(sigma->0) = -846.61838980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.3083138E-03 (-0.6071496E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6631021 magnetization
Broyden mixing:
rms(total) = 0.11622E-02 rms(broyden)= 0.11536E-02
rms(prec ) = 0.13779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
6.7339 2.8189 2.4512 1.9376 1.3042 1.3042 1.1630 1.0242 1.0242 0.9989
0.9989 0.7318 0.7318 0.6405 0.6405 0.2251 0.4491 0.4491 0.3815 0.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78165.28295565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77005431
PAW double counting = 82483.16420802 -82086.56868580
entropy T*S EENTRO = 0.14834400
eigenvalues EBANDS = -5189.99575720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56929375 eV
energy without entropy = -846.71763775 energy(sigma->0) = -846.61874175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2173893E-03 (-0.1624131E-05)
number of electron 560.0000352 magnetization
augmentation part 41.6630787 magnetization
Broyden mixing:
rms(total) = 0.67693E-03 rms(broyden)= 0.67575E-03
rms(prec ) = 0.82017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
7.1577 3.4053 2.5573 1.9409 1.9409 1.2479 1.2479 1.0936 1.0936 0.8988
0.8988 0.8839 0.7092 0.7092 0.6199 0.6199 0.2251 0.4490 0.4490 0.3814
0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78165.53252324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77046081
PAW double counting = 82480.54553397 -82083.94994195
entropy T*S EENTRO = 0.14828441
eigenvalues EBANDS = -5189.74682370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56951114 eV
energy without entropy = -846.71779555 energy(sigma->0) = -846.61893928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1490793E-03 (-0.9732878E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6630749 magnetization
Broyden mixing:
rms(total) = 0.54359E-03 rms(broyden)= 0.54095E-03
rms(prec ) = 0.73658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
7.5273 3.2573 2.5680 2.5680 1.4727 1.2993 1.2993 1.0957 1.0957 0.9493
0.9493 0.9553 0.9553 0.7146 0.7146 0.6287 0.6287 0.2251 0.4490 0.4490
0.3814 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78165.68282943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77038439
PAW double counting = 82481.39546161 -82084.80019599
entropy T*S EENTRO = 0.14821303
eigenvalues EBANDS = -5189.59619239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56966022 eV
energy without entropy = -846.71787325 energy(sigma->0) = -846.61906456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2786572E-04 (-0.6200257E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6630511 magnetization
Broyden mixing:
rms(total) = 0.45963E-03 rms(broyden)= 0.45467E-03
rms(prec ) = 0.55544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
7.5663 3.4028 2.5276 2.5276 1.5979 1.3119 1.3119 1.2705 1.0644 1.0644
0.9461 0.8603 0.8603 0.7056 0.7056 0.6908 0.6908 0.2251 0.6139 0.3814
0.3814 0.4490 0.4490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78165.73489228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77094853
PAW double counting = 82479.58963100 -82082.99402285
entropy T*S EENTRO = 0.14821727
eigenvalues EBANDS = -5189.54506831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56968809 eV
energy without entropy = -846.71790535 energy(sigma->0) = -846.61909384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1783338E-04 (-0.2163468E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6630805 magnetization
Broyden mixing:
rms(total) = 0.26441E-03 rms(broyden)= 0.26352E-03
rms(prec ) = 0.30792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
7.8550 3.7467 2.6510 2.6510 1.7076 1.7076 1.2888 1.2888 1.2426 1.1185
1.1185 0.8854 0.8854 0.9670 0.7043 0.7043 0.8369 0.6296 0.6296 0.2251
0.3814 0.3814 0.4490 0.4490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78165.70834606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77040000
PAW double counting = 82479.56933256 -82082.97360059
entropy T*S EENTRO = 0.14817652
eigenvalues EBANDS = -5189.57116691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56970592 eV
energy without entropy = -846.71788244 energy(sigma->0) = -846.61909809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1663904E-04 (-0.1722171E-06)
number of electron 560.0000352 magnetization
augmentation part 41.6630797 magnetization
Broyden mixing:
rms(total) = 0.15789E-03 rms(broyden)= 0.15685E-03
rms(prec ) = 0.19444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
7.9968 4.0340 2.5864 2.5864 1.9653 1.6033 1.3198 1.3198 1.1259 1.1259
1.0598 1.0598 0.8662 0.8662 0.7038 0.7038 0.8300 0.8300 0.2251 0.6340
0.6340 0.3814 0.3814 0.4490 0.4490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78165.69691165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77056735
PAW double counting = 82479.24056721 -82082.64469713
entropy T*S EENTRO = 0.14813589
eigenvalues EBANDS = -5189.58288279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56972256 eV
energy without entropy = -846.71785845 energy(sigma->0) = -846.61910119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2344248E-05 (-0.7309498E-07)
number of electron 560.0000352 magnetization
augmentation part 41.6630797 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47832757
-Hartree energ DENC = -78165.69228579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77052338
PAW double counting = 82479.28499944 -82082.68912393
entropy T*S EENTRO = 0.14811939
eigenvalues EBANDS = -5189.58745596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56972490 eV
energy without entropy = -846.71784430 energy(sigma->0) = -846.61909803
--------------------------------------------------------------------------------------------------------
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 -90.0913 2 -90.1078 3 -90.1249 4 -89.9154 5 -89.9725
6 -90.1017 7 -90.2817 8 -90.0400 9 -90.0629 10 -89.6255
11 -89.9149 12 -90.2157 13 -90.0995 14 -90.0167 15 -90.2177
16 -90.0672 17 -90.9603 18 -89.9193 19 -90.1882 20 -90.0695
21 -90.2457 22 -90.0141 23 -89.9939 24 -90.5223 25 -89.9201
26 -90.3413 27 -90.0804 28 -91.0632 29 -90.6526 30 -90.4058
31 -90.1666 32 -75.4688 33 -76.0868 34 -75.9823 35 -76.0137
36 -76.4642 37 -75.9400 38 -75.9775 39 -75.6412 40 -75.9818
41 -76.1331 42 -76.0033 43 -75.7323 44 -75.9681 45 -76.2464
46 -75.9417 47 -76.4756 48 -75.4514 49 -75.9347 50 -75.9375
51 -75.8170 52 -76.4510 53 -76.0465 54 -75.9943 55 -76.1074
56 -75.9893 57 -76.0973 58 -75.9993 59 -76.1504 60 -75.9362
61 -75.9046 62 -76.3379 63 -75.4576 64 -76.2599 65 -75.9432
66 -76.6997 67 -76.4972 68 -76.2015 69 -75.9440 70 -76.3969
71 -76.0016 72 -76.1868 73 -75.9952 74 -76.3344 75 -76.0104
76 -76.5369 77 -76.0611 78 -76.2016 79 -75.4556 80 -75.8830
81 -75.9243 82 -76.4136 83 -76.5019 84 -75.9920 85 -75.9726
86 -76.7233 87 -76.0110 88 -76.3168 89 -76.0074 90 -76.2302
91 -75.9473 92 -75.9898 93 -75.9620 94 -75.8335 95 -76.2258
96 -76.2017 97 -76.1447 98 -76.1387 99 -75.7216 100 -75.7405
101 -76.0092 102 -38.9491 103 -40.6955 104 -38.9622 105 -40.6744
106 -38.9314 107 -40.7226 108 -38.9497 109 -40.7285 110 -40.2166
111 -40.2224 112 -40.4288 113 -39.9806 114 -39.7519 115 -40.0367
116 -40.4155 117 -40.0027
E-fermi : -2.2994 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.6784 2.00000
3 -21.6285 2.00000
4 -21.5227 2.00000
5 -21.4935 2.00000
6 -21.3768 2.00000
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234 -3.4895 2.00000
235 -3.4703 2.00000
236 -3.4178 2.00000
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238 -3.4013 2.00000
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240 -3.3617 2.00000
241 -3.3551 2.00000
242 -3.3113 2.00000
243 -3.2895 2.00000
244 -3.2738 2.00000
245 -3.2430 2.00000
246 -3.2084 2.00000
247 -3.1858 2.00000
248 -3.1625 2.00000
249 -3.1522 2.00000
250 -3.1464 2.00000
251 -3.1174 2.00000
252 -3.1098 2.00000
253 -3.0754 2.00000
254 -3.0497 2.00000
255 -3.0319 2.00000
256 -3.0032 2.00001
257 -2.9905 2.00001
258 -2.9564 2.00003
259 -2.9536 2.00004
260 -2.9380 2.00006
261 -2.9317 2.00007
262 -2.8953 2.00021
263 -2.8772 2.00034
264 -2.8574 2.00058
265 -2.8466 2.00076
266 -2.8008 2.00224
267 -2.7510 2.00637
268 -2.7385 2.00808
269 -2.6925 2.01785
270 -2.6635 2.02730
271 -2.6546 2.03074
272 -2.5974 2.05619
273 -2.5445 2.07092
274 -2.5352 2.07024
275 -2.5004 2.05126
276 -2.4882 2.03662
277 -2.4514 1.95821
278 -2.4251 1.86460
279 -2.3975 1.72940
280 -2.3898 1.68532
281 2.7016 -0.00000
282 3.1142 0.00000
283 3.6571 0.00000
284 4.0480 0.00000
285 4.3698 0.00000
286 4.3870 0.00000
287 4.4777 0.00000
288 4.5806 0.00000
289 4.6681 0.00000
290 4.8450 0.00000
291 4.9942 0.00000
292 5.0764 0.00000
293 5.1063 0.00000
294 5.2478 0.00000
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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 57546.14292 57698.90110-69091.75479 18.33485 285.05697 -214.43091
Hartree 67684.14956 67425.42409-56943.84793 31.94870 282.28809 -99.61287
E(xc) -2611.20458 -2609.08207 -2610.91330 0.88448 -0.09441 -0.49824
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.7520463 -25.7742414 -41.1902902 7.0353929 0.3801880 0.9108514
in kB -11.3452796 -18.5636818 -29.6669620 5.0671829 0.2738272 0.6560331
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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-----------------------------------------------------------------------------------------------
-.922E+02 -.851E+02 0.482E+02 -.156E-12 0.284E-13 -.512E-12 0.921E+02 0.850E+02 -.482E+02 -.391E-03 -.112E-02 -.845E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.035044 0.031845 0.023455
3.58065 1.22216 7.20237 -0.061550 -0.053740 0.026041
2.96747 0.87476 14.28051 -0.072376 -0.014333 -0.093173
0.91763 3.88766 3.51309 -0.026711 -0.006885 0.092729
0.84938 3.73618 10.84339 -0.123491 0.293157 -0.547919
3.36384 3.62790 5.36278 0.018038 0.007212 0.070938
3.32392 3.42625 12.59165 -0.048275 0.030686 0.082420
1.19462 6.16473 8.95528 -0.036276 -0.126272 0.105362
3.63807 6.09720 7.19090 0.018484 0.016657 0.107972
3.09773 5.83619 14.40132 -0.233647 -0.040714 -0.388409
1.04515 8.74535 3.44062 0.019480 -0.005831 0.100192
0.79931 8.55019 10.86674 0.220298 -0.078376 -0.069953
3.44327 8.50887 5.35962 -0.006670 -0.041427 0.102016
3.30716 8.19994 12.61932 -0.020489 -0.060508 0.045548
6.02722 1.70194 9.06670 0.058257 -0.091189 -0.225839
8.41137 0.97806 7.22696 0.070726 0.002471 0.006857
7.91183 1.19309 14.45075 0.066577 0.001358 -0.014251
5.75312 3.60997 3.48643 0.012943 0.016950 0.092371
5.78579 4.15253 10.80634 -0.155855 0.873709 -0.291492
8.19149 3.40094 5.38287 0.025053 0.007140 0.091870
8.10432 3.44823 12.56312 -0.052753 -0.008550 -0.061654
6.09912 6.62892 9.02959 -0.057528 -0.057430 0.114459
8.47371 5.90592 7.15372 -0.001880 0.033698 0.082774
7.93542 6.40817 15.30180 -0.071383 -0.072404 0.061656
5.82431 8.48726 3.46446 -0.001705 0.015746 0.092841
5.68854 9.02657 10.85883 0.398582 -0.657524 0.572316
8.28989 8.29991 5.31138 0.007320 -0.007120 0.132849
8.13153 8.34244 12.77656 0.006206 0.092166 -0.073555
9.39640 3.79048 15.23973 -0.012263 -0.038591 0.049869
5.30117 2.12271 15.30562 -0.038921 0.187882 0.145392
6.08017 4.71965 16.91266 0.392470 -0.189309 -0.032019
0.63546 0.18203 2.42785 -0.012938 -0.007340 -0.033484
0.73207 0.31376 10.27931 -0.120124 0.011714 -0.083726
2.87554 2.37976 6.29488 -0.005681 0.043023 -0.022354
2.99500 1.84752 12.95983 -0.004396 -0.009810 -0.015055
1.44258 2.65182 2.52740 0.007519 0.005082 -0.044077
1.45982 2.72874 9.72879 -0.025582 -0.073442 -0.030414
4.01271 4.80434 6.28263 0.008292 -0.109376 -0.059556
3.45062 4.31342 13.96242 -0.045230 0.003029 -0.104854
4.47080 3.04400 4.31939 0.058723 -0.023310 -0.053271
4.30768 3.68722 11.26732 -0.502329 -0.642232 1.384924
2.10813 4.27747 4.56105 -0.070738 0.018663 -0.057298
1.86645 3.95614 12.05898 -0.018591 0.001038 -0.021817
2.54297 0.71836 8.35384 0.043348 -0.000314 -0.027170
1.47254 0.73534 14.91802 -0.052327 0.007475 0.032279
0.07447 1.44374 7.88135 -0.020431 0.027050 -0.040110
8.72668 2.25907 15.40956 0.021210 0.035042 0.001630
0.43282 5.10407 2.57692 0.003922 -0.001242 -0.021261
0.62879 5.16990 10.11027 -0.210521 0.088911 -0.298734
2.94232 7.26556 6.29074 -0.022369 0.083658 -0.068329
3.64991 6.71010 13.12938 -0.084636 0.015667 -0.017992
1.55355 7.46494 2.50534 0.001268 -0.013956 -0.036064
1.34154 7.61766 9.66182 -0.033321 0.076733 0.039841
4.04763 9.70253 6.29233 0.017983 -0.063300 -0.044775
3.62347 9.19480 13.86890 0.016461 0.001929 -0.025150
4.58206 7.92083 4.35471 0.064857 0.006722 -0.045355
4.22387 8.51366 11.33720 0.439209 0.285727 -0.539402
2.21342 9.14452 4.50882 -0.070269 0.020149 -0.057940
1.75941 8.45544 12.17786 0.022262 0.018015 0.037863
2.63791 5.65983 8.40368 0.024696 0.018549 -0.054303
0.21787 6.29261 7.66720 0.002522 0.041319 -0.052096
9.08186 5.31324 15.86529 0.074574 -0.022710 0.013633
5.37499 9.65934 2.45523 0.032152 -0.020005 -0.030585
5.54627 0.81586 10.35004 0.082703 -0.052207 0.245636
7.90330 1.93310 6.01566 -0.023782 0.065176 -0.031775
7.61097 1.95225 13.02328 -0.021745 0.005131 0.010364
6.27660 2.34148 2.54339 -0.003113 -0.009562 -0.037178
6.35765 3.19769 9.61702 0.054509 -0.043729 0.197348
8.50401 4.36893 6.64983 -0.004166 -0.109651 -0.088424
8.90886 4.19346 13.73591 0.027211 0.030120 0.009910
9.43985 3.24281 4.36181 0.097377 -0.018131 -0.077731
9.16057 3.21527 11.41894 1.157285 -0.277802 -1.779222
6.91752 3.98328 4.56456 -0.073761 0.020767 -0.055473
6.81796 4.26171 12.06050 -0.006450 -0.007307 -0.011307
7.33201 0.98390 8.43668 -0.103409 0.032164 0.064743
6.50442 0.95969 15.27422 0.016545 -0.035487 0.037185
4.89063 1.84584 7.92346 0.038819 0.016870 0.051817
3.84679 1.43781 15.54083 0.013240 0.017413 0.084865
5.33828 4.79881 2.48351 0.016207 0.009855 -0.050368
5.66636 5.67604 10.26968 -0.178871 0.019377 -0.308973
7.98832 6.81285 5.89714 -0.019825 0.073505 -0.067187
8.02274 7.00608 13.75182 -0.030331 0.000186 -0.015990
6.31671 7.20436 2.52549 0.008089 -0.000754 -0.032248
6.25662 8.12866 9.63391 -0.012888 0.114264 -0.053230
8.60621 9.23844 6.60336 0.004941 -0.077804 -0.064543
8.62289 9.53766 13.90538 -0.069259 0.017945 0.047130
9.53717 8.16664 4.29089 0.095919 -0.004024 -0.075824
9.06503 8.10797 11.39279 -0.874004 0.189449 1.892539
7.01990 8.89665 4.49628 -0.083499 0.052978 -0.078881
6.69686 8.85603 12.17239 -0.022811 -0.007321 -0.009495
7.50172 6.09504 8.43550 -0.001377 -0.016898 -0.026053
6.54060 5.58677 15.57212 0.009564 -0.071822 0.139124
5.00684 6.67406 7.83667 -0.031112 0.014745 -0.080686
3.89159 6.02449 15.79570 -0.025821 0.397351 0.572981
5.46056 3.28925 16.41087 0.050022 -0.035925 -0.011332
5.30399 2.70449 13.76479 -0.037609 0.052234 -0.021250
8.10570 7.62533 16.38635 0.091122 0.053111 0.052672
1.17938 3.55798 15.74006 -0.038733 0.018000 -0.022287
1.54508 6.34140 14.56561 0.047701 -0.036243 -0.006491
7.38856 4.22461 17.82259 -0.087527 0.161934 -0.155790
5.11861 5.56698 17.94946 -0.142486 0.053024 -0.332875
0.94317 1.12583 2.52410 -0.000785 -0.005419 0.006211
1.88421 2.93589 1.71068 0.006810 -0.012099 0.020778
0.87289 5.99837 2.57787 -0.000628 -0.008588 0.011720
1.98471 7.71363 1.67129 0.001140 -0.009446 0.035565
5.71013 0.85173 2.54231 0.001306 -0.014749 -0.011571
6.65283 2.60701 1.68821 0.002131 -0.006384 0.026171
5.71277 5.72099 2.54868 0.005643 -0.007085 0.009061
6.70632 7.45709 1.67235 0.008055 -0.011839 0.031966
5.97961 2.26971 13.19927 0.026780 -0.013683 -0.026426
0.79299 0.17931 14.48719 0.001414 0.001820 -0.007628
7.50656 8.38356 16.29466 -0.025220 0.069894 0.021532
1.42212 2.60704 15.75894 -0.011063 0.036121 -0.005126
1.03470 6.02038 15.33679 -0.003378 0.030608 -0.029684
8.08109 4.89605 17.95663 -0.030096 -0.087188 -0.006229
5.36915 5.43598 18.87063 0.154583 -0.086702 0.371829
3.62224 6.66724 16.48232 0.147496 -0.369127 -0.386528
-----------------------------------------------------------------------------------
total drift: -0.025033 -0.032010 0.021817
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5697249032 eV
energy without entropy= -846.7178442960 energy(sigma->0) = -846.61909803
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.505 2.124
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.607 0.927 0.471 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.992 0.507 2.131
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 0.529 2.157
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.460 2.014
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.599 0.888 0.429 1.916
29 0.622 0.948 0.466 2.036
30 0.625 0.973 0.493 2.091
31 0.620 0.942 0.462 2.024
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.993 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.235 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.989 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.248
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.975 0.007 4.225
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.947 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.237 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.964 0.006 4.210
93 1.230 3.008 0.005 4.243
94 1.241 2.975 0.010 4.225
95 1.228 2.998 0.004 4.231
96 1.247 2.978 0.011 4.236
97 1.243 2.956 0.011 4.211
98 1.247 2.954 0.011 4.212
99 1.245 2.956 0.010 4.211
100 1.246 2.946 0.011 4.202
101 1.247 2.954 0.011 4.212
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.147 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.157 0.006 0.000 0.163
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.14 239.28 16.10 363.53
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1070.130
User time (sec): 856.600
System time (sec): 213.530
Elapsed time (sec): 1070.816
Maximum memory used (kb): 950840.
Average memory used (kb): N/A
Minor page faults: 330476
Major page faults: 0
Voluntary context switches: 25104