iterations/neb0_image09_iter51_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 13:13:32
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 0.610- 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 0.351 0.537- 39 1.63 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 0.317 0.599 0.614- 94 1.61 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 0.123 0.617- 66 1.65 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- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 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 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.625 0.484 0.722- 95 1.64 101 1.64 92 1.66 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.307 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 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.373 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 0.944 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 0.180 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 0.201 0.556- 21 1.64 17 1.65
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 0.667 0.100 0.652- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.884 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 0.672 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 0.673- 117 0.97 10 1.61
95 0.561 0.338 0.701- 30 1.61 31 1.64
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.66
101 0.525 0.570 0.766- 116 0.96 31 1.64
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 0.613 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.861 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 0.503 0.767- 100 0.97
116 0.552 0.558 0.805- 101 0.96
117 0.372 0.682 0.703- 94 0.97
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
0.303995660 0.089913940 0.609584740
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340752490 0.351340830 0.537223550
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316747640 0.598816440 0.614112560
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339157680 0.841828070 0.538579810
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811575200 0.122951800 0.617037100
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831546300 0.354002710 0.536207090
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814432920 0.658094880 0.653498850
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834153630 0.856541200 0.545379560
0.964013470 0.389176530 0.650502520
0.543382480 0.218892580 0.653424410
0.624569810 0.484157910 0.722150840
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306784000 0.189429400 0.553071190
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353332780 0.442866650 0.595438780
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191345560 0.406151510 0.514635530
0.260968990 0.073721060 0.356579720
0.150561170 0.075501770 0.636884060
0.007642540 0.148162020 0.336411780
0.895698630 0.232043890 0.657884660
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.373011380 0.688473190 0.559884710
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372114440 0.944094220 0.591837640
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180281660 0.868221730 0.519926850
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932114200 0.545290090 0.677417280
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780705390 0.200646450 0.556033130
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914417880 0.430456560 0.586258250
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699640460 0.437427090 0.514755270
0.752439570 0.100971920 0.360115750
0.667238320 0.099740620 0.652331510
0.501895550 0.189427200 0.338209490
0.394192670 0.148063140 0.663480370
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822393650 0.719335890 0.587135970
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883640070 0.978875880 0.593861780
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686961520 0.908857650 0.519520210
0.769855280 0.625497020 0.360065400
0.671903240 0.573229530 0.665231860
0.513820880 0.684917630 0.334504850
0.399104700 0.618345510 0.673361930
0.561078860 0.337671980 0.700632760
0.543836250 0.278123130 0.587473580
0.833002470 0.783651290 0.699566660
0.120825510 0.365774090 0.671732660
0.157687880 0.650544330 0.621499110
0.758634100 0.434554340 0.760824470
0.524614450 0.570080810 0.765965310
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
0.613295290 0.232918590 0.563489840
0.081214950 0.018250960 0.618333670
0.770629070 0.860977130 0.695857210
0.145950020 0.268322780 0.672686830
0.105803240 0.618342500 0.654646030
0.829483580 0.503253820 0.766695950
0.551506610 0.558020070 0.805268290
0.371573500 0.682061510 0.703286680
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
0.30399566 0.08991394 0.60958474
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34075249 0.35134083 0.53722355
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31674764 0.59881644 0.61411256
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33915768 0.84182807 0.53857981
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81157520 0.12295180 0.61703710
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83154630 0.35400271 0.53620709
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81443292 0.65809488 0.65349885
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83415363 0.85654120 0.54537956
0.96401347 0.38917653 0.65050252
0.54338248 0.21889258 0.65342441
0.62456981 0.48415791 0.72215084
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30678400 0.18942940 0.55307119
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35333278 0.44286665 0.59543878
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19134556 0.40615151 0.51463553
0.26096899 0.07372106 0.35657972
0.15056117 0.07550177 0.63688406
0.00764254 0.14816202 0.33641178
0.89569863 0.23204389 0.65788466
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37301138 0.68847319 0.55988471
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37211444 0.94409422 0.59183764
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18028166 0.86822173 0.51992685
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93211420 0.54529009 0.67741728
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78070539 0.20064645 0.55603313
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91441788 0.43045656 0.58625825
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69964046 0.43742709 0.51475527
0.75243957 0.10097192 0.36011575
0.66723832 0.09974062 0.65233151
0.50189555 0.18942720 0.33820949
0.39419267 0.14806314 0.66348037
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82239365 0.71933589 0.58713597
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88364007 0.97887588 0.59386178
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68696152 0.90885765 0.51952021
0.76985528 0.62549702 0.36006540
0.67190324 0.57322953 0.66523186
0.51382088 0.68491763 0.33450485
0.39910470 0.61834551 0.67336193
0.56107886 0.33767198 0.70063276
0.54383625 0.27812313 0.58747358
0.83300247 0.78365129 0.69956666
0.12082551 0.36577409 0.67173266
0.15768788 0.65054433 0.62149911
0.75863410 0.43455434 0.76082447
0.52461445 0.57008081 0.76596531
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
0.61329529 0.23291859 0.56348984
0.08121495 0.01825096 0.61833367
0.77062907 0.86097713 0.69585721
0.14595002 0.26832278 0.67268683
0.10580324 0.61834250 0.65464603
0.82948358 0.50325382 0.76669595
0.55150661 0.55802007 0.80526829
0.37157350 0.68206151 0.70328668
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96223099 0.87615020 14.28115622
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32040130 3.42357748 12.58590142
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08649036 5.83505901 14.38723254
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30486096 8.20304210 12.61767544
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90824845 1.19808168 14.45574773
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10285324 3.44951569 12.56208812
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93609499 6.41268710 15.30996194
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12825990 8.34641155 12.77697781
9.39365574 3.79226064 15.23976488
5.29489277 2.13295935 15.30821798
6.08600809 4.71778961 16.91831879
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98940147 1.84586069 12.95717486
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44298767 4.31543435 13.94974920
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86453237 3.95767028 12.05671651
2.54296535 0.71836160 8.35383557
1.46711622 0.73571341 14.92071595
0.07447136 1.44373813 7.88134753
8.72797407 2.26110992 15.41271129
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.63474225 6.70870307 13.11679982
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62600218 9.19955619 13.86538284
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75672219 8.46023037 12.18067987
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08281904 5.31348113 15.87031526
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60744315 1.95516322 13.02656624
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91038044 4.19450647 13.73467068
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81752053 4.26242954 12.05952174
7.33201195 0.98390270 8.43667655
6.50178371 0.97190452 15.28261387
4.89063085 1.84583925 7.92346370
3.84113952 1.44277462 15.54380579
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01366689 7.00943910 13.75523362
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61047161 9.53847982 13.91280375
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69397288 8.85619978 12.17115323
7.50171620 6.09504312 8.43549697
6.54724018 5.58573197 15.58483914
5.00683508 6.67405656 7.83667258
3.88900391 6.02535652 15.77530782
5.46733196 3.29038383 16.41420010
5.29931445 2.71012078 13.76314304
8.11704263 7.63614894 16.38922385
1.17736243 3.56421978 15.73713780
1.53656116 6.33911213 14.56028227
7.39237343 4.23443655 17.82435222
5.11201108 5.55504984 17.94479017
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
5.97614556 2.26963327 13.20125965
0.79138446 0.17784319 14.48612335
7.50925626 8.38963667 16.30232004
1.42218370 2.61462303 15.75949179
1.03098063 6.02532719 15.33683770
8.08275344 4.90386626 17.96190737
5.37405689 5.43752613 18.86556781
3.62073109 6.64622561 16.47637529
--------------------------------------------------------------------------------------------------------
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 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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 1354
Maximum index for augmentation-charges 1355 (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) : 0.4236815E+04 (-0.2386357E+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 = 46160.19805244
-Hartree energ DENC = -76265.26366779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94346799
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01268595
eigenvalues EBANDS = -1931.13546104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.81499396 eV
energy without entropy = 4236.80230800 energy(sigma->0) = 4236.81076530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664594E+04 (-0.4564574E+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 = 46160.19805244
-Hartree energ DENC = -76265.26366779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94346799
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01017579
eigenvalues EBANDS = -6595.72719579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.77925095 eV
energy without entropy = -427.78942674 energy(sigma->0) = -427.78264288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151818E+03 (-0.5130101E+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 = 46160.19805244
-Hartree energ DENC = -76265.26366779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94346799
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18068016
eigenvalues EBANDS = -7111.07954746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.96109825 eV
energy without entropy = -943.14177841 energy(sigma->0) = -943.02132497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229679E+02 (-0.1225165E+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 = 46160.19805244
-Hartree energ DENC = -76265.26366779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94346799
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18494780
eigenvalues EBANDS = -7123.38060255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25788570 eV
energy without entropy = -955.44283351 energy(sigma->0) = -955.31953497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4041419E+00 (-0.4036087E+00)
number of electron 560.0000440 magnetization
augmentation part 51.8817499 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81214E+01
rms(prec ) = 0.84396E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -76265.26366779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94346799
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18471155
eigenvalues EBANDS = -7123.78450816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.66202756 eV
energy without entropy = -955.84673911 energy(sigma->0) = -955.72359807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080078E+03 (-0.4715386E+02)
number of electron 560.0000367 magnetization
augmentation part 42.2425813 magnetization
Broyden mixing:
rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -77590.24595134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.80456944
PAW double counting = 45914.17991420 -45517.55195473
entropy T*S EENTRO = 0.06569156
eigenvalues EBANDS = -5750.82167276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.65418020 eV
energy without entropy = -847.71987176 energy(sigma->0) = -847.67607739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5820072E+00 (-0.1469086E+01)
number of electron 560.0000365 magnetization
augmentation part 41.5605300 magnetization
Broyden mixing:
rms(total) = 0.14778E+01 rms(broyden)= 0.14776E+01
rms(prec ) = 0.15081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
1.2850 1.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -77809.49028455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.95808288
PAW double counting = 65547.88105672 -65150.93521058
entropy T*S EENTRO = 0.10641487
eigenvalues EBANDS = -5542.50745574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07217297 eV
energy without entropy = -847.17858784 energy(sigma->0) = -847.10764459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.3423463E+00 (-0.1783615E+00)
number of electron 560.0000369 magnetization
augmentation part 41.7755198 magnetization
Broyden mixing:
rms(total) = 0.60430E+00 rms(broyden)= 0.60422E+00
rms(prec ) = 0.62291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
1.0737 1.0737 2.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -77925.13177573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01435573
PAW double counting = 75919.72123862 -75522.80546475
entropy T*S EENTRO = 0.05020554
eigenvalues EBANDS = -5430.49360951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72982667 eV
energy without entropy = -846.78003221 energy(sigma->0) = -846.74656185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9673268E-01 (-0.6654052E-01)
number of electron 560.0000369 magnetization
augmentation part 41.7046616 magnetization
Broyden mixing:
rms(total) = 0.13694E+00 rms(broyden)= 0.13678E+00
rms(prec ) = 0.15134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
2.4678 1.1654 1.1210 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78044.13083573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24326797
PAW double counting = 83028.37348938 -82632.02171826
entropy T*S EENTRO = 0.07428639
eigenvalues EBANDS = -5316.08680717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63309399 eV
energy without entropy = -846.70738038 energy(sigma->0) = -846.65785612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.1231012E-01 (-0.1636252E-01)
number of electron 560.0000369 magnetization
augmentation part 41.6701149 magnetization
Broyden mixing:
rms(total) = 0.14237E+00 rms(broyden)= 0.14178E+00
rms(prec ) = 0.16507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
2.4847 1.2966 1.0494 0.8986 0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78073.08058024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19372621
PAW double counting = 83233.28197869 -82836.93662377
entropy T*S EENTRO = 0.11521912
eigenvalues EBANDS = -5288.10972731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62078387 eV
energy without entropy = -846.73600299 energy(sigma->0) = -846.65919024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.2930827E-01 (-0.6831697E-02)
number of electron 560.0000368 magnetization
augmentation part 41.6658949 magnetization
Broyden mixing:
rms(total) = 0.96876E-01 rms(broyden)= 0.96206E-01
rms(prec ) = 0.10758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
2.5371 1.2934 1.0771 0.9190 0.9190 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78081.41697997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31352989
PAW double counting = 83129.24613586 -82732.86865930
entropy T*S EENTRO = 0.13073929
eigenvalues EBANDS = -5279.91146480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59147559 eV
energy without entropy = -846.72221489 energy(sigma->0) = -846.63505536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.4376327E-02 (-0.7407534E-02)
number of electron 560.0000368 magnetization
augmentation part 41.6727718 magnetization
Broyden mixing:
rms(total) = 0.65316E-01 rms(broyden)= 0.65056E-01
rms(prec ) = 0.82480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
2.5575 1.7495 1.0383 1.0383 1.0250 0.4698 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78093.31722091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44719907
PAW double counting = 83049.64732025 -82653.22365488
entropy T*S EENTRO = 0.13501906
eigenvalues EBANDS = -5268.19098528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58709927 eV
energy without entropy = -846.72211833 energy(sigma->0) = -846.63210562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.7694812E-03 (-0.1044877E-01)
number of electron 560.0000366 magnetization
augmentation part 41.6739010 magnetization
Broyden mixing:
rms(total) = 0.99447E-01 rms(broyden)= 0.98788E-01
rms(prec ) = 0.12366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0493
2.5722 1.4817 1.0980 1.0980 1.0700 0.4228 0.4228 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78105.87949127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58726956
PAW double counting = 82762.96343192 -82366.47816272
entropy T*S EENTRO = 0.14019545
eigenvalues EBANDS = -5255.83479615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58632978 eV
energy without entropy = -846.72652523 energy(sigma->0) = -846.63306160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.1267185E-01 (-0.7765491E-02)
number of electron 560.0000368 magnetization
augmentation part 41.6714916 magnetization
Broyden mixing:
rms(total) = 0.30808E-01 rms(broyden)= 0.29836E-01
rms(prec ) = 0.43425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
2.4971 2.2972 1.0290 1.0290 1.0305 1.0305 0.4106 0.4106 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78109.22811166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61095302
PAW double counting = 82815.66376808 -82419.18375977
entropy T*S EENTRO = 0.14085760
eigenvalues EBANDS = -5252.49258863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57365793 eV
energy without entropy = -846.71451553 energy(sigma->0) = -846.62061047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.6632059E-03 (-0.2479165E-02)
number of electron 560.0000367 magnetization
augmentation part 41.6698497 magnetization
Broyden mixing:
rms(total) = 0.46976E-01 rms(broyden)= 0.46739E-01
rms(prec ) = 0.63103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0589
2.5157 2.3067 1.0354 1.0354 1.0192 1.0192 0.5269 0.5269 0.3889 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78125.78858246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73017732
PAW double counting = 82560.19457012 -82163.66187901
entropy T*S EENTRO = 0.14534536
eigenvalues EBANDS = -5236.10917589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57432114 eV
energy without entropy = -846.71966649 energy(sigma->0) = -846.62276959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.2995486E-02 (-0.7679796E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6671691 magnetization
Broyden mixing:
rms(total) = 0.23851E-01 rms(broyden)= 0.23763E-01
rms(prec ) = 0.33717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
2.6182 2.4117 1.2026 1.2026 1.0575 1.0575 0.8063 0.4979 0.4979 0.3927
0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78131.69946776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76001971
PAW double counting = 82537.35162456 -82140.80799620
entropy T*S EENTRO = 0.14567925
eigenvalues EBANDS = -5230.23640864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57132565 eV
energy without entropy = -846.71700491 energy(sigma->0) = -846.61988540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.6198708E-03 (-0.2868947E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6692642 magnetization
Broyden mixing:
rms(total) = 0.13778E-01 rms(broyden)= 0.13701E-01
rms(prec ) = 0.20391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
2.7752 2.5448 1.2737 1.2737 1.1012 1.1012 0.8080 0.8080 0.5120 0.5120
0.3875 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78141.88476403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79245748
PAW double counting = 82510.57644259 -82114.01099185
entropy T*S EENTRO = 0.14682892
eigenvalues EBANDS = -5220.10714206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57194552 eV
energy without entropy = -846.71877445 energy(sigma->0) = -846.62088850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2173702E-02 (-0.1869998E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6694144 magnetization
Broyden mixing:
rms(total) = 0.88278E-02 rms(broyden)= 0.87859E-02
rms(prec ) = 0.13597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
3.2322 2.6067 1.3325 1.3325 1.3996 1.0914 0.9564 0.9564 0.5931 0.5176
0.5176 0.3891 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78151.56204238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82585720
PAW double counting = 82493.44430242 -82096.86844855
entropy T*S EENTRO = 0.14883407
eigenvalues EBANDS = -5210.47784542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57411923 eV
energy without entropy = -846.72295330 energy(sigma->0) = -846.62373058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3980247E-02 (-0.1820037E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6688483 magnetization
Broyden mixing:
rms(total) = 0.69699E-02 rms(broyden)= 0.69478E-02
rms(prec ) = 0.94598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
3.8456 2.5955 2.0122 1.2012 1.2012 1.0267 1.0081 1.0081 0.6623 0.6623
0.5063 0.5063 0.3877 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78161.05441197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85451830
PAW double counting = 82502.66199722 -82106.08342857
entropy T*S EENTRO = 0.14983704
eigenvalues EBANDS = -5201.02183494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57809947 eV
energy without entropy = -846.72793652 energy(sigma->0) = -846.62804516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2462114E-02 (-0.5914542E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6687757 magnetization
Broyden mixing:
rms(total) = 0.57462E-02 rms(broyden)= 0.57123E-02
rms(prec ) = 0.72090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
3.9906 2.6047 2.1120 1.2040 1.2040 1.0664 1.0664 1.0359 0.7471 0.7471
0.5096 0.5096 0.5478 0.3885 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78165.68488525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86630479
PAW double counting = 82528.42349776 -82131.84735513
entropy T*S EENTRO = 0.14993200
eigenvalues EBANDS = -5196.40327918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58056159 eV
energy without entropy = -846.73049359 energy(sigma->0) = -846.63053892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1453850E-02 (-0.2263993E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6681249 magnetization
Broyden mixing:
rms(total) = 0.41001E-02 rms(broyden)= 0.40952E-02
rms(prec ) = 0.52859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
4.7012 2.6094 1.8803 1.5493 1.5493 1.0769 1.0769 1.1035 0.8998 0.7458
0.7458 0.5947 0.5104 0.5104 0.3884 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78167.97276483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87278583
PAW double counting = 82542.69549096 -82146.12264348
entropy T*S EENTRO = 0.15014039
eigenvalues EBANDS = -5194.12024775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58201544 eV
energy without entropy = -846.73215583 energy(sigma->0) = -846.63206224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.1622548E-02 (-0.1264238E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6677852 magnetization
Broyden mixing:
rms(total) = 0.16794E-02 rms(broyden)= 0.16592E-02
rms(prec ) = 0.23965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
5.9617 2.6749 2.4309 1.6770 1.1264 1.1264 1.1725 1.1725 0.9797 0.9797
0.7292 0.7292 0.5801 0.5100 0.5100 0.3884 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78170.49470455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87751468
PAW double counting = 82549.73111679 -82153.15998450
entropy T*S EENTRO = 0.15019845
eigenvalues EBANDS = -5191.60300230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58363799 eV
energy without entropy = -846.73383644 energy(sigma->0) = -846.63370414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.7576883E-03 (-0.6440911E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6677772 magnetization
Broyden mixing:
rms(total) = 0.13560E-02 rms(broyden)= 0.13516E-02
rms(prec ) = 0.16811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
6.3576 2.8076 2.5709 1.5173 1.5173 1.2358 1.0362 1.0362 1.0675 0.7777
0.7777 0.7156 0.7156 0.5872 0.5103 0.5103 0.3884 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78171.60891973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87644003
PAW double counting = 82557.35551718 -82160.78564524
entropy T*S EENTRO = 0.15006965
eigenvalues EBANDS = -5190.48708100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58439568 eV
energy without entropy = -846.73446533 energy(sigma->0) = -846.63441889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2270098E-03 (-0.3083439E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6679094 magnetization
Broyden mixing:
rms(total) = 0.15794E-02 rms(broyden)= 0.15712E-02
rms(prec ) = 0.20099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
6.5461 2.9354 2.5611 1.6121 1.6121 1.2730 1.0864 1.0864 1.0752 0.8798
0.8798 0.7060 0.7060 0.2178 0.3884 0.5105 0.5105 0.5674 0.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78171.82731355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87492209
PAW double counting = 82560.11680750 -82163.54727156
entropy T*S EENTRO = 0.15000381
eigenvalues EBANDS = -5190.26699440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58462269 eV
energy without entropy = -846.73462650 energy(sigma->0) = -846.63462396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1860320E-03 (-0.1326528E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6679503 magnetization
Broyden mixing:
rms(total) = 0.11484E-02 rms(broyden)= 0.11481E-02
rms(prec ) = 0.14826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
7.1770 2.9735 2.4990 2.1293 1.3834 1.3834 1.1214 1.1214 1.0286 1.0286
0.8903 0.8903 0.7663 0.7663 0.2178 0.3884 0.5105 0.5105 0.5770 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78171.97655890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87439878
PAW double counting = 82558.10370508 -82161.53411191
entropy T*S EENTRO = 0.15003701
eigenvalues EBANDS = -5190.11750220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58480872 eV
energy without entropy = -846.73484572 energy(sigma->0) = -846.63482105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1475331E-03 (-0.1144573E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6679556 magnetization
Broyden mixing:
rms(total) = 0.52986E-03 rms(broyden)= 0.51579E-03
rms(prec ) = 0.68397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
7.6573 3.3076 2.4728 2.4728 1.4609 1.4609 1.1438 1.1438 1.0681 1.0681
0.9747 0.9747 0.7499 0.7499 0.8047 0.2178 0.3884 0.5106 0.5106 0.6070
0.5456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78172.13311219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87468113
PAW double counting = 82554.53472597 -82157.96483794
entropy T*S EENTRO = 0.15001144
eigenvalues EBANDS = -5189.96164809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58495625 eV
energy without entropy = -846.73496769 energy(sigma->0) = -846.63496006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6959349E-04 (-0.6985256E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6679472 magnetization
Broyden mixing:
rms(total) = 0.29201E-03 rms(broyden)= 0.29054E-03
rms(prec ) = 0.34855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
7.8581 3.7352 2.6244 2.5188 1.8998 1.2953 1.2953 1.1528 1.1528 1.0394
1.0394 0.8826 0.8826 0.7664 0.7664 0.7988 0.2178 0.3884 0.5105 0.5105
0.6001 0.5484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78172.12468195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87428046
PAW double counting = 82554.00592243 -82157.43592703
entropy T*S EENTRO = 0.14989963
eigenvalues EBANDS = -5189.96974281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58502584 eV
energy without entropy = -846.73492547 energy(sigma->0) = -846.63499239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2448997E-04 (-0.5008032E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6679874 magnetization
Broyden mixing:
rms(total) = 0.20793E-03 rms(broyden)= 0.20618E-03
rms(prec ) = 0.26029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
7.9322 4.2009 2.5777 2.5777 1.9775 1.3146 1.3146 1.0494 1.0494 0.9429
0.9429 1.0094 1.0094 0.7721 0.7721 0.8320 0.8320 0.2178 0.3884 0.5105
0.5105 0.5955 0.5484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78172.13359325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87440735
PAW double counting = 82553.89099587 -82157.32078712
entropy T*S EENTRO = 0.14985780
eigenvalues EBANDS = -5189.96115442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58505033 eV
energy without entropy = -846.73490814 energy(sigma->0) = -846.63500293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.6011149E-05 (-0.1298155E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6679874 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.19805244
-Hartree energ DENC = -78172.12766356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87456376
PAW double counting = 82553.87416719 -82157.30407142
entropy T*S EENTRO = 0.14984370
eigenvalues EBANDS = -5189.96711944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58505634 eV
energy without entropy = -846.73490004 energy(sigma->0) = -846.63500424
--------------------------------------------------------------------------------------------------------
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 -90.0934 2 -90.1096 3 -90.1386 4 -89.9192 5 -89.9666
6 -90.1045 7 -90.2692 8 -90.0431 9 -90.0643 10 -89.6057
11 -89.9186 12 -90.2162 13 -90.1021 14 -90.0063 15 -90.2171
16 -90.0700 17 -90.9460 18 -89.9231 19 -90.1886 20 -90.0731
21 -90.2454 22 -90.0121 23 -89.9968 24 -90.5278 25 -89.9239
26 -90.3318 27 -90.0841 28 -91.0664 29 -90.6329 30 -90.3955
31 -90.1295 32 -75.4732 33 -76.0860 34 -75.9847 35 -76.0167
36 -76.4678 37 -75.9447 38 -75.9796 39 -75.6415 40 -75.9853
41 -76.1362 42 -76.0067 43 -75.7417 44 -75.9705 45 -76.2530
46 -75.9452 47 -76.4733 48 -75.4553 49 -75.9335 50 -75.9393
51 -75.8194 52 -76.4547 53 -76.0544 54 -75.9964 55 -76.1069
56 -75.9927 57 -76.0890 58 -76.0026 59 -76.1485 60 -75.9388
61 -75.9087 62 -76.3225 63 -75.4617 64 -76.2561 65 -75.9465
66 -76.6968 67 -76.5009 68 -76.2013 69 -75.9476 70 -76.3858
71 -76.0055 72 -76.1845 73 -75.9990 74 -76.3403 75 -76.0114
76 -76.5025 77 -76.0618 78 -76.1956 79 -75.4598 80 -75.8795
81 -75.9275 82 -76.3800 83 -76.5057 84 -75.9872 85 -75.9762
86 -76.7136 87 -76.0150 88 -76.3148 89 -76.0112 90 -76.2356
91 -75.9479 92 -75.9961 93 -75.9612 94 -75.8032 95 -76.2405
96 -76.1954 97 -76.1445 98 -76.1256 99 -75.7306 100 -75.7424
101 -76.0105 102 -38.9531 103 -40.6990 104 -38.9661 105 -40.6780
106 -38.9353 107 -40.7263 108 -38.9537 109 -40.7323 110 -40.1953
111 -40.2271 112 -40.4123 113 -39.9828 114 -39.7627 115 -40.0762
116 -40.4122 117 -40.0233
E-fermi : -2.3033 XC(G=0): -6.1306 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1948 2.00000
2 -21.6796 2.00000
3 -21.6178 2.00000
4 -21.5210 2.00000
5 -21.4917 2.00000
6 -21.3747 2.00000
7 -21.3700 2.00000
8 -21.3447 2.00000
9 -21.3139 2.00000
10 -21.2772 2.00000
11 -21.2672 2.00000
12 -21.2496 2.00000
13 -21.1749 2.00000
14 -21.1075 2.00000
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20 -20.8121 2.00000
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24 -20.6858 2.00000
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27 -20.4404 2.00000
28 -20.4034 2.00000
29 -20.3353 2.00000
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60 -19.6347 2.00000
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79 -10.6209 2.00000
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93 -9.0028 2.00000
94 -8.8977 2.00000
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99 -8.6141 2.00000
100 -8.5694 2.00000
101 -8.5424 2.00000
102 -8.5006 2.00000
103 -8.4096 2.00000
104 -8.3455 2.00000
105 -8.2873 2.00000
106 -8.2321 2.00000
107 -8.1801 2.00000
108 -8.1056 2.00000
109 -8.0262 2.00000
110 -8.0160 2.00000
111 -8.0046 2.00000
112 -7.9856 2.00000
113 -7.8972 2.00000
114 -7.8779 2.00000
115 -7.8703 2.00000
116 -7.8255 2.00000
117 -7.8141 2.00000
118 -7.7978 2.00000
119 -7.7442 2.00000
120 -7.7160 2.00000
121 -7.6900 2.00000
122 -7.6432 2.00000
123 -7.6409 2.00000
124 -7.6004 2.00000
125 -7.5544 2.00000
126 -7.5276 2.00000
127 -7.5066 2.00000
128 -7.4731 2.00000
129 -7.4557 2.00000
130 -7.4402 2.00000
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132 -7.3934 2.00000
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135 -7.3279 2.00000
136 -7.2364 2.00000
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138 -7.1629 2.00000
139 -6.9549 2.00000
140 -6.8582 2.00000
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145 -5.7373 2.00000
146 -5.6596 2.00000
147 -5.6555 2.00000
148 -5.5767 2.00000
149 -5.4950 2.00000
150 -5.4653 2.00000
151 -5.4180 2.00000
152 -5.4024 2.00000
153 -5.3796 2.00000
154 -5.3438 2.00000
155 -5.3290 2.00000
156 -5.2837 2.00000
157 -5.2670 2.00000
158 -5.2648 2.00000
159 -5.2394 2.00000
160 -5.2100 2.00000
161 -5.1874 2.00000
162 -5.1504 2.00000
163 -5.1336 2.00000
164 -5.1202 2.00000
165 -5.1039 2.00000
166 -5.0832 2.00000
167 -5.0307 2.00000
168 -4.9897 2.00000
169 -4.9558 2.00000
170 -4.9265 2.00000
171 -4.9035 2.00000
172 -4.8827 2.00000
173 -4.8790 2.00000
174 -4.8333 2.00000
175 -4.8212 2.00000
176 -4.8047 2.00000
177 -4.7789 2.00000
178 -4.7523 2.00000
179 -4.7054 2.00000
180 -4.6946 2.00000
181 -4.6659 2.00000
182 -4.6388 2.00000
183 -4.6329 2.00000
184 -4.6181 2.00000
185 -4.5778 2.00000
186 -4.5583 2.00000
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188 -4.5338 2.00000
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190 -4.5111 2.00000
191 -4.4945 2.00000
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194 -4.4079 2.00000
195 -4.3970 2.00000
196 -4.3903 2.00000
197 -4.3409 2.00000
198 -4.3325 2.00000
199 -4.3233 2.00000
200 -4.2734 2.00000
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202 -4.2003 2.00000
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204 -4.1548 2.00000
205 -4.1399 2.00000
206 -4.1232 2.00000
207 -4.1066 2.00000
208 -4.0754 2.00000
209 -4.0582 2.00000
210 -4.0387 2.00000
211 -4.0317 2.00000
212 -4.0129 2.00000
213 -3.9712 2.00000
214 -3.9038 2.00000
215 -3.8768 2.00000
216 -3.8611 2.00000
217 -3.8394 2.00000
218 -3.8048 2.00000
219 -3.7792 2.00000
220 -3.7689 2.00000
221 -3.7565 2.00000
222 -3.7276 2.00000
223 -3.7098 2.00000
224 -3.6839 2.00000
225 -3.6542 2.00000
226 -3.6208 2.00000
227 -3.6095 2.00000
228 -3.5869 2.00000
229 -3.5758 2.00000
230 -3.5700 2.00000
231 -3.5550 2.00000
232 -3.5484 2.00000
233 -3.5354 2.00000
234 -3.4780 2.00000
235 -3.4717 2.00000
236 -3.4193 2.00000
237 -3.4127 2.00000
238 -3.4015 2.00000
239 -3.3766 2.00000
240 -3.3631 2.00000
241 -3.3561 2.00000
242 -3.3104 2.00000
243 -3.2919 2.00000
244 -3.2737 2.00000
245 -3.2423 2.00000
246 -3.2112 2.00000
247 -3.1845 2.00000
248 -3.1623 2.00000
249 -3.1519 2.00000
250 -3.1476 2.00000
251 -3.1195 2.00000
252 -3.1079 2.00000
253 -3.0780 2.00000
254 -3.0481 2.00000
255 -3.0264 2.00000
256 -3.0008 2.00001
257 -2.9921 2.00001
258 -2.9589 2.00004
259 -2.9563 2.00004
260 -2.9381 2.00007
261 -2.9323 2.00008
262 -2.8969 2.00022
263 -2.8794 2.00036
264 -2.8580 2.00063
265 -2.8478 2.00081
266 -2.7997 2.00251
267 -2.7504 2.00695
268 -2.7369 2.00895
269 -2.6921 2.01908
270 -2.6627 2.02909
271 -2.6560 2.03173
272 -2.5991 2.05715
273 -2.5483 2.07092
274 -2.5402 2.07040
275 -2.5048 2.05179
276 -2.4906 2.03445
277 -2.4549 1.95721
278 -2.4286 1.86325
279 -2.4007 1.72617
280 -2.3935 1.68414
281 2.7073 -0.00000
282 3.1116 0.00000
283 3.6567 0.00000
284 4.0553 0.00000
285 4.3665 0.00000
286 4.3842 0.00000
287 4.4818 0.00000
288 4.5799 0.00000
289 4.6722 0.00000
290 4.8536 0.00000
291 4.9921 0.00000
292 5.0801 0.00000
293 5.1067 0.00000
294 5.2562 0.00000
295 5.2977 0.00000
296 5.3500 0.00000
297 5.3954 0.00000
298 5.4529 0.00000
299 5.5179 0.00000
300 5.5576 0.00000
301 5.5815 0.00000
302 5.7400 0.00000
303 5.7878 0.00000
304 5.8287 0.00000
305 5.8931 0.00000
306 5.9589 0.00000
307 6.0276 0.00000
308 6.1302 0.00000
309 6.1530 0.00000
310 6.2366 0.00000
311 6.2393 0.00000
312 6.2802 0.00000
313 6.3298 0.00000
314 6.3806 0.00000
315 6.4295 0.00000
316 6.4403 0.00000
317 6.4756 0.00000
318 6.4986 0.00000
319 6.5471 0.00000
320 6.5715 0.00000
321 6.6186 0.00000
322 6.6242 0.00000
323 6.6440 0.00000
324 6.7112 0.00000
325 6.7308 0.00000
326 6.7828 0.00000
327 6.7961 0.00000
328 6.8241 0.00000
329 6.8596 0.00000
330 6.8949 0.00000
331 6.9190 0.00000
332 6.9464 0.00000
333 6.9614 0.00000
334 7.0074 0.00000
335 7.0247 0.00000
336 7.0751 0.00000
337 7.1067 0.00000
338 7.1240 0.00000
339 7.1358 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1759 2.00000
2 -21.7132 2.00000
3 -21.5864 2.00000
4 -21.5251 2.00000
5 -21.4577 2.00000
6 -21.4402 2.00000
7 -21.4028 2.00000
8 -21.3384 2.00000
9 -21.2739 2.00000
10 -21.2559 2.00000
11 -21.2305 2.00000
12 -21.1887 2.00000
13 -21.1524 2.00000
14 -21.1358 2.00000
15 -21.1196 2.00000
16 -21.0873 2.00000
17 -21.0262 2.00000
18 -20.9781 2.00000
19 -20.8020 2.00000
20 -20.7699 2.00000
21 -20.7365 2.00000
22 -20.7181 2.00000
23 -20.6621 2.00000
24 -20.6217 2.00000
25 -20.4943 2.00000
26 -20.4779 2.00000
27 -20.4472 2.00000
28 -20.4240 2.00000
29 -20.4122 2.00000
30 -20.3681 2.00000
31 -20.2692 2.00000
32 -20.2408 2.00000
33 -20.2061 2.00000
34 -20.1731 2.00000
35 -20.1503 2.00000
36 -20.1465 2.00000
37 -20.1183 2.00000
38 -20.0574 2.00000
39 -20.0250 2.00000
40 -20.0101 2.00000
41 -19.9646 2.00000
42 -19.9307 2.00000
43 -19.9056 2.00000
44 -19.8830 2.00000
45 -19.8691 2.00000
46 -19.8495 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57551.04232 57692.60309-69083.63636 24.86756 288.38856 -217.38100
Hartree 67686.91986 67423.22084-56938.06006 34.74613 281.35823 -102.11851
E(xc) -2611.33645 -2609.23045 -2611.02756 0.88997 -0.09093 -0.50185
Local ************************118129.72281 -34.61137 -571.56414 279.44507
n-local -802.19883 -794.32869 -777.90815 -8.88629 -1.02832 -2.25588
augment 337.23227 330.66027 328.81085 -0.48522 0.28084 2.71927
Kinetic 10564.52828 10459.12038 10427.74734 -9.70042 3.14612 41.23549
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1606964 -25.1390948 -40.7539365 6.8203669 0.4903598 1.1425968
in kB -10.9193648 -18.1062228 -29.3526819 4.9123122 0.3531776 0.8229458
external PRESSURE = -19.4594232 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.129E+02 0.113E+03 -.337E+03 0.272E+01 -.128E+03 0.318E+03 0.102E+02 0.151E+02 0.191E+02 -.293E-03 0.142E-03 0.652E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.249E-03 -.392E-03 0.155E-03
-.774E+02 -.455E+02 0.116E+03 0.955E+02 0.569E+02 -.129E+03 -.180E+02 -.114E+02 0.136E+02 -.704E-03 -.250E-03 0.171E-02
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.364E-03 -.483E-03 0.188E-02
-.643E+02 -.106E+03 -.482E+03 0.726E+02 0.130E+03 0.477E+03 -.831E+01 -.243E+02 0.537E+01 0.376E-04 -.282E-03 0.554E-03
-.860E-01 0.700E+02 0.696E+03 0.505E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.668E-03 -.229E-03 0.683E-03
0.781E+01 0.612E+02 -.124E+03 -.120E+02 -.769E+02 0.110E+03 0.531E+01 0.154E+02 0.122E+02 -.213E-03 -.505E-04 0.170E-02
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.682E-03 -.309E-03 0.129E-02
-.253E+01 -.147E+03 -.322E+03 -.466E+01 0.168E+03 0.336E+03 0.717E+01 -.211E+02 -.140E+02 -.284E-03 -.326E-03 0.103E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.112E-02 0.222E-03 0.204E-02
0.219E+02 0.222E+03 -.892E+03 -.282E+02 -.246E+03 0.907E+03 0.625E+01 0.239E+02 -.149E+02 -.104E-03 0.317E-03 -.521E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.164E-03 0.599E-04 0.163E-02
0.808E+02 0.121E+03 -.992E+03 -.932E+02 -.124E+03 0.102E+04 0.124E+02 0.302E+01 -.290E+02 0.610E-04 0.480E-03 -.725E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.578E-03 -.249E-03 0.583E-03
0.446E+02 -.573E+02 -.112E+03 -.558E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.210E-03 -.208E-03 0.148E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.641E-03 -.234E-03 0.178E-02
0.965E+01 0.348E+01 -.491E+03 -.107E+02 -.181E+02 0.481E+03 0.108E+01 0.146E+02 0.107E+02 -.239E-03 -.112E-03 0.527E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.390E-03 0.194E-03 0.118E-04
-.605E+02 -.363E+02 0.812E+02 0.756E+02 0.483E+02 -.942E+02 -.151E+02 -.119E+02 0.129E+02 -.740E-03 0.361E-03 0.168E-02
-.508E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.467E-03 0.661E-03 0.212E-02
-.108E+03 0.610E+02 -.643E+03 0.127E+03 -.687E+02 0.651E+03 -.188E+02 0.775E+01 -.758E+01 -.293E-03 0.294E-03 0.289E-03
0.442E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.558E-03 -.162E-03 0.793E-03
0.477E+02 0.638E+02 -.180E+03 -.616E+02 -.770E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.446E-03 0.184E-03 0.154E-02
0.126E+01 -.920E+02 0.656E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.991E-03 0.646E-03 0.127E-02
0.274E+02 0.171E+02 -.389E+03 -.375E+02 -.105E+02 0.401E+03 0.102E+02 -.659E+01 -.122E+02 -.324E-03 0.277E-03 0.897E-03
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.970E+01 0.738E+01 -.145E+02 -.108E-02 -.180E-03 0.223E-02
0.867E+02 -.113E+03 -.651E+03 -.106E+03 0.114E+03 0.631E+03 0.194E+02 -.182E+00 0.195E+02 -.316E-03 -.213E-03 -.266E-03
-.234E+02 -.525E+02 0.302E+03 0.290E+02 0.657E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.450E-03 0.109E-03 0.174E-02
0.231E+02 -.123E+03 -.864E+03 0.436E+01 0.102E+03 0.866E+03 -.274E+02 0.216E+02 -.101E+01 -.277E-04 -.274E-03 -.846E-03
0.859E+02 0.915E+02 -.919E+03 -.953E+02 -.950E+02 0.933E+03 0.940E+01 0.355E+01 -.138E+02 -.572E-04 0.127E-03 -.682E-03
0.147E+02 -.231E+02 -.508E+03 -.354E+02 0.497E+02 0.501E+03 0.207E+02 -.266E+02 0.694E+01 -.244E-03 0.737E-04 0.220E-03
-.782E+02 -.169E+03 -.945E+03 0.107E+03 0.163E+03 0.971E+03 -.284E+02 0.603E+01 -.258E+02 -.165E-03 -.287E-03 -.102E-02
-.119E+03 0.588E+01 -.920E+03 0.142E+03 0.249E+02 0.930E+03 -.229E+02 -.308E+02 -.104E+02 0.131E-03 0.188E-03 -.309E-03
0.739E+02 -.145E+03 -.681E+03 -.855E+02 0.168E+03 0.654E+03 0.116E+02 -.222E+02 0.268E+02 0.616E-03 -.847E-03 0.278E-03
-.110E+03 0.109E+03 -.920E+03 0.107E+03 -.146E+03 0.932E+03 0.280E+01 0.368E+02 -.113E+02 0.122E-03 -.129E-03 -.117E-02
0.152E+03 -.137E+03 -.847E+03 -.182E+03 0.159E+03 0.830E+03 0.301E+02 -.211E+02 0.171E+02 -.222E-03 -.602E-03 -.167E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.244E-03 0.534E-03 -.207E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.181E-04 -.631E-04 -.276E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.343E-04 -.161E-03 -.981E-05
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.492E-04 -.966E-05 -.159E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.941E-04 0.148E-05 0.172E-05
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.205E-04 -.112E-03 -.501E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.855E-04 0.339E-05 0.913E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.352E-04 0.582E-04 -.783E-04
-.274E+02 0.401E+02 -.282E+02 0.326E+02 -.434E+02 0.235E+02 -.526E+01 0.338E+01 0.465E+01 -.604E-04 0.256E-04 0.868E-04
0.451E+02 0.544E+02 -.940E+02 -.508E+02 -.590E+02 0.906E+02 0.573E+01 0.464E+01 0.342E+01 0.515E-04 0.102E-03 0.202E-04
0.496E+02 -.742E+02 -.146E+03 -.547E+02 0.808E+02 0.146E+03 0.508E+01 -.653E+01 0.510E+00 0.449E-04 -.819E-04 -.142E-03
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.219E+01 0.779E+01 -.301E+00 0.117E-04 0.665E-04 -.605E-04
0.237E+02 -.590E+01 -.193E+03 -.281E+02 0.345E+01 0.200E+03 0.435E+01 0.246E+01 -.635E+01 0.197E-03 -.200E-04 -.233E-03
-.755E+02 -.542E+02 -.162E+03 0.816E+02 0.597E+02 0.164E+03 -.605E+01 -.553E+01 -.127E+01 0.361E-04 -.700E-04 -.204E-03
-.597E+01 -.387E+01 -.197E+03 0.820E+01 0.293E+01 0.206E+03 -.211E+01 0.887E+00 -.819E+01 -.440E-04 -.948E-04 -.360E-03
0.348E+02 -.769E+02 -.203E+03 -.368E+02 0.818E+02 0.208E+03 0.205E+01 -.515E+01 -.612E+01 0.310E-04 -.226E-03 -.324E-03
-----------------------------------------------------------------------------------------------
-.914E+02 -.846E+02 0.489E+02 0.256E-12 -.213E-12 -.233E-11 0.914E+02 0.846E+02 -.489E+02 0.704E-03 -.117E-02 0.784E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.036550 0.026036 0.025078
3.58065 1.22216 7.20237 -0.059003 -0.053598 0.026669
2.96223 0.87615 14.28116 -0.009057 -0.004510 -0.059430
0.91763 3.88766 3.51309 -0.025945 -0.007332 0.093092
0.84938 3.73618 10.84339 -0.196735 0.290663 -0.613920
3.36384 3.62790 5.36278 0.018428 0.007282 0.073099
3.32040 3.42358 12.58590 -0.026324 0.003953 0.083297
1.19462 6.16473 8.95528 -0.037203 -0.136367 0.108386
3.63807 6.09720 7.19090 0.022504 0.018073 0.108914
3.08649 5.83506 14.38723 -0.181984 -0.027815 -0.283067
1.04515 8.74535 3.44062 0.020087 -0.005932 0.100447
0.79931 8.55019 10.86674 0.211361 -0.062189 -0.049591
3.44327 8.50887 5.35962 -0.006494 -0.041909 0.104577
3.30486 8.20304 12.61768 -0.018572 -0.019149 0.034059
6.02722 1.70194 9.06670 0.056192 -0.093922 -0.221335
8.41137 0.97806 7.22696 0.067791 0.002597 0.009394
7.90825 1.19808 14.45575 0.016852 -0.009080 -0.008861
5.75312 3.60997 3.48643 0.012414 0.016441 0.092865
5.78579 4.15253 10.80634 -0.178470 0.878043 -0.315684
8.19149 3.40094 5.38287 0.024630 0.006223 0.092425
8.10285 3.44952 12.56209 0.004785 -0.015942 -0.010055
6.09912 6.62892 9.02959 -0.060370 -0.054259 0.120918
8.47371 5.90592 7.15372 -0.005841 0.034095 0.085457
7.93609 6.41269 15.30996 -0.010109 -0.020786 0.003412
5.82431 8.48726 3.46446 -0.002355 0.015260 0.093568
5.68854 9.02657 10.85883 0.355235 -0.652815 0.532877
8.28989 8.29991 5.31138 0.007040 -0.007856 0.133518
8.12826 8.34641 12.77698 0.011940 0.011505 -0.021730
9.39366 3.79226 15.23976 0.011431 0.001160 0.049903
5.29489 2.13296 15.30822 -0.018651 0.030994 0.033400
6.08601 4.71779 16.91832 0.350455 -0.193091 -0.083309
0.63546 0.18203 2.42785 -0.012875 -0.007406 -0.033168
0.73207 0.31376 10.27931 -0.120048 0.017376 -0.094951
2.87554 2.37976 6.29488 -0.006166 0.043259 -0.023168
2.98940 1.84586 12.95717 -0.005204 0.000161 -0.001221
1.44258 2.65182 2.52740 0.007254 0.004992 -0.044030
1.45982 2.72874 9.72879 -0.023242 -0.075679 -0.033573
4.01271 4.80434 6.28263 0.007556 -0.110605 -0.060627
3.44299 4.31543 13.94975 -0.008676 -0.031106 -0.019820
4.47080 3.04400 4.31939 0.059242 -0.023274 -0.054107
4.30768 3.68722 11.26732 -0.495690 -0.651998 1.334494
2.10813 4.27747 4.56105 -0.071524 0.018506 -0.058217
1.86453 3.95767 12.05672 -0.001641 -0.006788 -0.007960
2.54297 0.71836 8.35384 0.042519 -0.000153 -0.027150
1.46712 0.73571 14.92072 -0.010668 -0.012356 -0.004307
0.07447 1.44374 7.88135 -0.019558 0.027880 -0.041463
8.72797 2.26111 15.41271 0.012740 0.037482 -0.002421
0.43282 5.10407 2.57692 0.003557 -0.001398 -0.021472
0.62879 5.16990 10.11027 -0.214067 0.096232 -0.310853
2.94232 7.26556 6.29074 -0.023071 0.083946 -0.069339
3.63474 6.70870 13.11680 -0.041463 0.021735 -0.033708
1.55355 7.46494 2.50534 0.001047 -0.014047 -0.036099
1.34154 7.61766 9.66182 -0.029364 0.081648 0.051715
4.04763 9.70253 6.29233 0.017469 -0.063783 -0.045744
3.62600 9.19956 13.86538 -0.010287 -0.007957 0.004689
4.58206 7.92083 4.35471 0.065517 0.006776 -0.046390
4.22387 8.51366 11.33720 0.437658 0.295707 -0.563553
2.21342 9.14452 4.50882 -0.071059 0.020029 -0.058921
1.75672 8.46023 12.18068 -0.000448 0.034310 0.000903
2.63791 5.65983 8.40368 0.022925 0.018792 -0.054406
0.21787 6.29261 7.66720 0.003918 0.042909 -0.052793
9.08282 5.31348 15.87032 0.039925 0.037358 -0.031775
5.37499 9.65934 2.45523 0.032316 -0.020093 -0.030629
5.54627 0.81586 10.35004 0.082747 -0.044692 0.238506
7.90330 1.93310 6.01566 -0.023474 0.065680 -0.032698
7.60744 1.95516 13.02657 -0.008838 0.011154 0.009759
6.27660 2.34148 2.54339 -0.003128 -0.009561 -0.037262
6.35765 3.19769 9.61702 0.055084 -0.044655 0.197504
8.50401 4.36893 6.64983 -0.003492 -0.109955 -0.088967
8.91038 4.19451 13.73467 -0.005191 0.023612 0.004763
9.43985 3.24281 4.36181 0.097273 -0.018088 -0.077947
9.16057 3.21527 11.41894 1.131519 -0.287067 -1.769304
6.91752 3.98328 4.56456 -0.073651 0.020610 -0.055829
6.81752 4.26243 12.05952 -0.011450 0.008962 -0.004259
7.33201 0.98390 8.43668 -0.101008 0.032024 0.062369
6.50178 0.97190 15.28261 -0.005818 -0.039458 -0.000601
4.89063 1.84584 7.92346 0.037305 0.016951 0.049871
3.84114 1.44277 15.54381 0.007603 0.039174 0.012260
5.33828 4.79881 2.48351 0.016420 0.009836 -0.050354
5.66636 5.67604 10.26968 -0.181123 0.017713 -0.312050
7.98832 6.81285 5.89714 -0.019307 0.073837 -0.068042
8.01367 7.00944 13.75523 -0.006348 -0.002384 0.019155
6.31671 7.20436 2.52549 0.008128 -0.000833 -0.032416
6.25662 8.12866 9.63391 -0.012759 0.111400 -0.058251
8.60621 9.23844 6.60336 0.005444 -0.078154 -0.065029
8.61047 9.53848 13.91280 -0.016781 0.018016 0.008712
9.53717 8.16664 4.29089 0.095838 -0.004013 -0.076071
9.06503 8.10797 11.39279 -0.919832 0.206609 1.939411
7.01990 8.89665 4.49628 -0.083382 0.052813 -0.079306
6.69397 8.85620 12.17115 0.010851 0.001785 0.013316
7.50172 6.09504 8.43550 0.002094 -0.018182 -0.029298
6.54724 5.58573 15.58484 -0.012290 0.021229 0.030340
5.00684 6.67406 7.83667 -0.033247 0.013656 -0.083441
3.88900 6.02536 15.77531 0.051815 0.276417 0.496685
5.46733 3.29038 16.41420 0.012963 0.000073 0.026760
5.29931 2.71012 13.76314 -0.026575 0.009504 0.019142
8.11704 7.63615 16.38922 0.025643 0.009625 0.016043
1.17736 3.56422 15.73714 0.001936 0.007793 -0.009760
1.53656 6.33911 14.56028 0.007320 -0.004422 -0.030369
7.39237 4.23444 17.82435 -0.070224 0.022537 -0.053967
5.11201 5.55505 17.94479 -0.197358 0.108153 -0.202522
0.94317 1.12583 2.52410 -0.000845 -0.005686 0.006101
1.88421 2.93589 1.71068 0.006843 -0.012275 0.020509
0.87289 5.99837 2.57787 -0.000539 -0.008507 0.011662
1.98471 7.71363 1.67129 0.001114 -0.009642 0.035405
5.71013 0.85173 2.54231 0.001249 -0.014800 -0.011624
6.65283 2.60701 1.68821 0.002093 -0.006572 0.025997
5.71277 5.72099 2.54868 0.005554 -0.007212 0.009038
6.70632 7.45709 1.67235 0.008030 -0.012007 0.031865
5.97615 2.26963 13.20126 -0.001126 0.013030 0.001643
0.79138 0.17784 14.48612 -0.008659 0.005559 0.002776
7.50926 8.38964 16.30232 0.012745 0.029245 0.020776
1.42218 2.61462 15.75949 -0.001456 0.019478 -0.001853
1.03098 6.02533 15.33684 -0.018004 0.007773 -0.012086
8.08275 4.90387 17.96191 0.043824 -0.022087 -0.002180
5.37406 5.43753 18.86557 0.118945 -0.060214 0.335559
3.62073 6.64623 16.47638 0.089448 -0.232012 -0.268750
-----------------------------------------------------------------------------------
total drift: -0.019898 -0.013061 0.026778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5850563449 eV
energy without entropy= -846.7349000436 energy(sigma->0) = -846.63500424
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.510 2.138
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 1.002 0.530 2.160
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.457 2.008
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.428 1.912
29 0.622 0.949 0.468 2.039
30 0.625 0.973 0.493 2.091
31 0.621 0.951 0.470 2.042
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 2.974 0.006 4.216
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 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
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 1.237 2.959 0.006 4.202
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 2.991 0.007 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.008 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 2.950 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 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
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 2.963 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.978 0.010 4.228
95 1.228 3.001 0.005 4.234
96 1.247 2.976 0.011 4.234
97 1.244 2.954 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.957 0.010 4.212
100 1.245 2.951 0.011 4.207
101 1.247 2.955 0.011 4.213
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.160
116 0.156 0.006 0.000 0.163
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.15 239.31 16.12 363.58
total amount of memory used by VASP MPI-rank0 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1098.831
User time (sec): 903.500
System time (sec): 195.331
Elapsed time (sec): 1099.298
Maximum memory used (kb): 947344.
Average memory used (kb): N/A
Minor page faults: 357144
Major page faults: 0
Voluntary context switches: 24691