./iterations/neb0_image09_iter23_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 03:08:37
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.538- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.599 0.615- 39 1.62 99 1.63 94 1.63 51 1.63
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.657 0.653- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.218 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.626 0.484 0.721- 95 1.63 100 1.63 92 1.65 101 1.68
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 1.66
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 0.596- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.68
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.192 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.375 0.688 0.561- 14 1.61 10 1.63
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.934 0.546 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 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 0.824 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.519- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.572 0.664- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.675- 117 0.98 10 1.63
95 0.562 0.337 0.701- 30 1.61 31 1.63
96 0.545 0.277 0.588- 110 0.98 30 1.65
97 0.832 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.63
100 0.756 0.435 0.760- 115 0.96 31 1.63
101 0.526 0.572 0.767- 116 0.98 31 1.68
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.860 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.107 0.618 0.654- 99 0.98
115 0.829 0.500 0.766- 100 0.96
116 0.551 0.557 0.807- 101 0.98
117 0.372 0.686 0.704- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304409080 0.089515930 0.609367160
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341134300 0.351802280 0.537803840
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317890840 0.598897310 0.614687030
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339518580 0.840798510 0.538753250
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812412620 0.122071090 0.616687890
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831578910 0.353806420 0.536174970
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814064060 0.656804550 0.653124970
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834629940 0.856518990 0.545224170
0.964386360 0.388837760 0.650556110
0.544727720 0.217933800 0.653683170
0.625560240 0.483573180 0.721305030
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307475910 0.189187760 0.552942900
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354049030 0.442883110 0.596079220
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191606180 0.405923550 0.514743540
0.260968990 0.073721060 0.356579720
0.150848260 0.075558070 0.636862320
0.007642540 0.148162020 0.336411780
0.895802220 0.231670090 0.657642090
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374590940 0.688407940 0.560593670
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371857210 0.942994340 0.592046210
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180797020 0.867875950 0.519852680
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933899750 0.545891770 0.677099420
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781177920 0.200175020 0.555810860
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914373720 0.430378030 0.586326690
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699659760 0.437297720 0.514728970
0.752439570 0.100971920 0.360115750
0.667635040 0.096685260 0.651660260
0.501895550 0.189427200 0.338209490
0.395220730 0.147580040 0.663399900
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823914060 0.718940860 0.586898110
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885375250 0.978772170 0.593430060
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687224960 0.908870100 0.519492230
0.769855280 0.625497020 0.360065400
0.671103760 0.572107210 0.664362570
0.513820880 0.684917630 0.334504850
0.399452980 0.618613720 0.675086410
0.562226730 0.336899920 0.700684880
0.544539820 0.277208690 0.587683730
0.831669950 0.782284240 0.699376540
0.120908020 0.364893800 0.671864370
0.159500940 0.650610940 0.621779770
0.756413220 0.434550700 0.759806420
0.525756430 0.572433410 0.766843340
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
0.613922970 0.233084140 0.563273040
0.081252600 0.018402940 0.618356080
0.770238750 0.860412860 0.695457320
0.145864690 0.267361040 0.672631950
0.106567990 0.617603750 0.654422250
0.828908070 0.500052310 0.766181930
0.551171970 0.557494360 0.806616920
0.371962710 0.686193130 0.703820410
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
0.30440908 0.08951593 0.60936716
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34113430 0.35180228 0.53780384
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31789084 0.59889731 0.61468703
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33951858 0.84079851 0.53875325
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81241262 0.12207109 0.61668789
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83157891 0.35380642 0.53617497
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81406406 0.65680455 0.65312497
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83462994 0.85651899 0.54522417
0.96438636 0.38883776 0.65055611
0.54472772 0.21793380 0.65368317
0.62556024 0.48357318 0.72130503
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30747591 0.18918776 0.55294290
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35404903 0.44288311 0.59607922
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19160618 0.40592355 0.51474354
0.26096899 0.07372106 0.35657972
0.15084826 0.07555807 0.63686232
0.00764254 0.14816202 0.33641178
0.89580222 0.23167009 0.65764209
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37459094 0.68840794 0.56059367
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37185721 0.94299434 0.59204621
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18079702 0.86787595 0.51985268
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93389975 0.54589177 0.67709942
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78117792 0.20017502 0.55581086
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91437372 0.43037803 0.58632669
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69965976 0.43729772 0.51472897
0.75243957 0.10097192 0.36011575
0.66763504 0.09668526 0.65166026
0.50189555 0.18942720 0.33820949
0.39522073 0.14758004 0.66339990
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82391406 0.71894086 0.58689811
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88537525 0.97877217 0.59343006
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68722496 0.90887010 0.51949223
0.76985528 0.62549702 0.36006540
0.67110376 0.57210721 0.66436257
0.51382088 0.68491763 0.33450485
0.39945298 0.61861372 0.67508641
0.56222673 0.33689992 0.70068488
0.54453982 0.27720869 0.58768373
0.83166995 0.78228424 0.69937654
0.12090802 0.36489380 0.67186437
0.15950094 0.65061094 0.62177977
0.75641322 0.43455070 0.75980642
0.52575643 0.57243341 0.76684334
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
0.61392297 0.23308414 0.56327304
0.08125260 0.01840294 0.61835608
0.77023875 0.86041286 0.69545732
0.14586469 0.26736104 0.67263195
0.10656799 0.61760375 0.65442225
0.82890807 0.50005231 0.76618193
0.55117197 0.55749436 0.80661692
0.37196271 0.68619313 0.70382041
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96625949 0.87227187 14.27605883
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32412178 3.42807399 12.59949627
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09763007 5.83584704 14.40069104
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30837769 8.19300974 12.62173874
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91640854 1.18949976 14.44756655
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10317100 3.44760297 12.56133562
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93250070 6.40011371 15.30120280
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13290122 8.34619512 12.77333738
9.39728930 3.78895956 15.24102037
5.30800122 2.12361669 15.31428013
6.09565916 4.71209181 16.89850343
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99614366 1.84350607 12.95416932
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44996704 4.31559475 13.96475322
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86707193 3.95544897 12.05924694
2.54296535 0.71836160 8.35383557
1.46991372 0.73626201 14.92020664
0.07447136 1.44373813 7.88134753
8.72898349 2.25746749 15.40702844
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.65013399 6.70806726 13.13340911
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62349565 9.18883861 13.87026915
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76174402 8.45686098 12.17894223
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.10021801 5.31934409 15.86286854
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61204763 1.95056945 13.02135897
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90995013 4.19374125 13.73627407
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81770859 4.26116892 12.05890560
7.33201195 0.98390270 8.43667655
6.50564947 0.94213211 15.26688804
4.89063085 1.84583925 7.92346370
3.85115726 1.43806714 15.54192057
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02848225 7.00558980 13.74966111
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62737976 9.53746923 13.90268955
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69653992 8.85632109 12.17049773
7.50171620 6.09504312 8.43549697
6.53944979 5.57479573 15.56447369
5.00683508 6.67405656 7.83667258
3.89239766 6.02797004 15.81570839
5.47851717 3.28286063 16.41542115
5.30617026 2.70121018 13.76806637
8.10405813 7.62282797 16.38476978
1.17816644 3.55564195 15.74022346
1.55422820 6.33976119 14.56685748
7.37073247 4.23440108 17.80050167
5.12313890 5.57797433 17.96536038
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
5.98226188 2.27124645 13.19618053
0.79175134 0.17932414 14.48664837
7.50545286 8.38413824 16.29295155
1.42135222 2.60525153 15.75820608
1.03843260 6.01812857 15.33159506
8.07714548 4.87266973 17.94986508
5.37079605 5.43240344 18.89716308
3.62452367 6.68648544 16.48887934
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1347
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) : 0.4235728E+04 (-0.2386191E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -76259.82167559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84139194
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01579418
eigenvalues EBANDS = -1929.59514082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.72750839 eV
energy without entropy = 4235.71171421 energy(sigma->0) = 4235.72224367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662276E+04 (-0.4561716E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -76259.82167559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84139194
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01346419
eigenvalues EBANDS = -6591.86846911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.54814989 eV
energy without entropy = -426.56161408 energy(sigma->0) = -426.55263795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5162070E+03 (-0.5140101E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -76259.82167559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84139194
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18189872
eigenvalues EBANDS = -7108.24388301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.75512926 eV
energy without entropy = -942.93702798 energy(sigma->0) = -942.81576217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1237815E+02 (-0.1233254E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -76259.82167559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84139194
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18637193
eigenvalues EBANDS = -7120.62650771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.13328074 eV
energy without entropy = -955.31965267 energy(sigma->0) = -955.19540472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4076799E+00 (-0.4071309E+00)
number of electron 560.0000450 magnetization
augmentation part 51.8748622 magnetization
Broyden mixing:
rms(total) = 0.81214E+01 rms(broyden)= 0.81158E+01
rms(prec ) = 0.84340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -76259.82167559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84139194
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18602573
eigenvalues EBANDS = -7121.03384137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.54096060 eV
energy without entropy = -955.72698633 energy(sigma->0) = -955.60296918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079465E+03 (-0.4711939E+02)
number of electron 560.0000373 magnetization
augmentation part 42.2348432 magnetization
Broyden mixing:
rms(total) = 0.37616E+01 rms(broyden)= 0.37593E+01
rms(prec ) = 0.37952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -77584.67737387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.67192212
PAW double counting = 45884.42295208 -45487.77515627
entropy T*S EENTRO = 0.06714901
eigenvalues EBANDS = -5748.24836778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59448144 eV
energy without entropy = -847.66163045 energy(sigma->0) = -847.61686444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5798942E+00 (-0.1472847E+01)
number of electron 560.0000370 magnetization
augmentation part 41.5500679 magnetization
Broyden mixing:
rms(total) = 0.14777E+01 rms(broyden)= 0.14774E+01
rms(prec ) = 0.15082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
1.2830 1.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -77802.70105752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.79510013
PAW double counting = 65470.62747894 -65073.65250136
entropy T*S EENTRO = 0.11241086
eigenvalues EBANDS = -5541.14041158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01458726 eV
energy without entropy = -847.12699812 energy(sigma->0) = -847.05205754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3264063E+00 (-0.1976042E+00)
number of electron 560.0000376 magnetization
augmentation part 41.7684291 magnetization
Broyden mixing:
rms(total) = 0.61220E+00 rms(broyden)= 0.61211E+00
rms(prec ) = 0.63145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
1.0665 1.0665 2.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -77916.37212377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.81448328
PAW double counting = 75756.09418303 -75359.13657094
entropy T*S EENTRO = 0.04423955
eigenvalues EBANDS = -5431.07678533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68818091 eV
energy without entropy = -846.73242046 energy(sigma->0) = -846.70292743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.8413766E-01 (-0.7997353E-01)
number of electron 560.0000375 magnetization
augmentation part 41.6995444 magnetization
Broyden mixing:
rms(total) = 0.15005E+00 rms(broyden)= 0.14979E+00
rms(prec ) = 0.16498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
2.4558 1.1213 1.1213 0.8125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78037.13417986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.92861773
PAW double counting = 82767.03672618 -82370.62595161
entropy T*S EENTRO = 0.04297437
eigenvalues EBANDS = -5314.79662332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60404325 eV
energy without entropy = -846.64701762 energy(sigma->0) = -846.61836804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.1375065E-01 (-0.1629697E-01)
number of electron 560.0000375 magnetization
augmentation part 41.6648931 magnetization
Broyden mixing:
rms(total) = 0.12834E+00 rms(broyden)= 0.12780E+00
rms(prec ) = 0.14114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
2.4947 1.1988 1.0957 0.6746 0.6746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78065.70656061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92957807
PAW double counting = 83151.64173591 -82755.25390027
entropy T*S EENTRO = 0.05594893
eigenvalues EBANDS = -5287.20148791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59029260 eV
energy without entropy = -846.64624153 energy(sigma->0) = -846.60894224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.2223060E-01 (-0.3376272E-02)
number of electron 560.0000374 magnetization
augmentation part 41.6608465 magnetization
Broyden mixing:
rms(total) = 0.83243E-01 rms(broyden)= 0.82781E-01
rms(prec ) = 0.95791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
2.5425 1.6476 1.0091 0.9916 0.9916 0.4282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78076.83936265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12471377
PAW double counting = 83081.62586432 -82685.20250572
entropy T*S EENTRO = 0.07893475
eigenvalues EBANDS = -5276.30009973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56806200 eV
energy without entropy = -846.64699675 energy(sigma->0) = -846.59437358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) : 0.2176562E-01 (-0.2642706E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6642627 magnetization
Broyden mixing:
rms(total) = 0.95516E-01 rms(broyden)= 0.94960E-01
rms(prec ) = 0.11836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
2.5238 1.7580 0.9595 0.9333 0.9333 0.4725 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78091.77512566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34735604
PAW double counting = 82731.71860810 -82335.20888399
entropy T*S EENTRO = 0.11692496
eigenvalues EBANDS = -5261.68956910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54629638 eV
energy without entropy = -846.66322134 energy(sigma->0) = -846.58527137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.1330729E-01 (-0.2730583E-02)
number of electron 560.0000374 magnetization
augmentation part 41.6602489 magnetization
Broyden mixing:
rms(total) = 0.45052E-01 rms(broyden)= 0.44490E-01
rms(prec ) = 0.57417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0838
2.5214 1.8537 0.9754 0.9754 0.9814 0.5408 0.5408 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78095.56051034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37235583
PAW double counting = 82680.04789747 -82283.53109838
entropy T*S EENTRO = 0.12686167
eigenvalues EBANDS = -5257.93288860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53298909 eV
energy without entropy = -846.65985075 energy(sigma->0) = -846.57527631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.3900377E-02 (-0.3182614E-02)
number of electron 560.0000373 magnetization
augmentation part 41.6634441 magnetization
Broyden mixing:
rms(total) = 0.47885E-01 rms(broyden)= 0.47625E-01
rms(prec ) = 0.57853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
2.5574 1.4706 1.1628 1.1628 1.0694 0.5808 0.5808 0.3781 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78103.48835984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43087017
PAW double counting = 82576.63212451 -82180.08719125
entropy T*S EENTRO = 0.13304236
eigenvalues EBANDS = -5250.09396793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52908871 eV
energy without entropy = -846.66213107 energy(sigma->0) = -846.57343616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) :-0.1904270E-02 (-0.4756447E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6625842 magnetization
Broyden mixing:
rms(total) = 0.47042E-01 rms(broyden)= 0.46645E-01
rms(prec ) = 0.66772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0598
2.4576 2.4576 1.0332 1.0332 1.0260 1.0260 0.4590 0.4590 0.3862 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78108.36633628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46706572
PAW double counting = 82623.55907579 -82227.01530813
entropy T*S EENTRO = 0.13262660
eigenvalues EBANDS = -5245.25250996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53099298 eV
energy without entropy = -846.66361958 energy(sigma->0) = -846.57520185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) :-0.1594939E-03 (-0.1063477E-01)
number of electron 560.0000372 magnetization
augmentation part 41.6630223 magnetization
Broyden mixing:
rms(total) = 0.72244E-01 rms(broyden)= 0.71567E-01
rms(prec ) = 0.92080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
2.5727 2.2141 1.1837 1.1837 0.9930 0.9930 0.5962 0.5962 0.4189 0.2913
0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78119.87269556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54796596
PAW double counting = 82445.64343328 -82049.06374393
entropy T*S EENTRO = 0.14184455
eigenvalues EBANDS = -5233.87235004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53115247 eV
energy without entropy = -846.67299702 energy(sigma->0) = -846.57843399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.6756482E-02 (-0.1295163E-02)
number of electron 560.0000373 magnetization
augmentation part 41.6600257 magnetization
Broyden mixing:
rms(total) = 0.27287E-01 rms(broyden)= 0.27154E-01
rms(prec ) = 0.36064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
2.5494 2.4838 1.2917 1.2917 1.0422 1.0422 0.6821 0.6821 0.4506 0.3505
0.3505 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78127.26174551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59561383
PAW double counting = 82439.17308724 -82042.58707073
entropy T*S EENTRO = 0.14191496
eigenvalues EBANDS = -5226.53058905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52439599 eV
energy without entropy = -846.66631095 energy(sigma->0) = -846.57170098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1333026E-02 (-0.4412338E-03)
number of electron 560.0000373 magnetization
augmentation part 41.6601867 magnetization
Broyden mixing:
rms(total) = 0.17923E-01 rms(broyden)= 0.17875E-01
rms(prec ) = 0.25695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
2.7725 2.5490 1.5193 1.5193 1.0735 1.0735 0.7197 0.7197 0.5589 0.5589
0.3419 0.3419 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78135.28261944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62400432
PAW double counting = 82392.92875883 -81996.32708695
entropy T*S EENTRO = 0.14238872
eigenvalues EBANDS = -5218.55556776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52572902 eV
energy without entropy = -846.66811774 energy(sigma->0) = -846.57319192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.2285693E-02 (-0.1883110E-03)
number of electron 560.0000374 magnetization
augmentation part 41.6620912 magnetization
Broyden mixing:
rms(total) = 0.10579E-01 rms(broyden)= 0.10486E-01
rms(prec ) = 0.14429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
2.9507 2.5919 1.5773 1.5773 1.0876 1.0876 0.8881 0.8881 0.6066 0.6066
0.5191 0.3471 0.3471 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78144.21182242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64338587
PAW double counting = 82375.45169478 -81978.83712920
entropy T*S EENTRO = 0.14301058
eigenvalues EBANDS = -5209.66154760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52801471 eV
energy without entropy = -846.67102529 energy(sigma->0) = -846.57568490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.2503431E-02 (-0.1383550E-03)
number of electron 560.0000374 magnetization
augmentation part 41.6607165 magnetization
Broyden mixing:
rms(total) = 0.77569E-02 rms(broyden)= 0.77050E-02
rms(prec ) = 0.10220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
3.3544 2.6251 1.7671 1.4426 1.4426 1.0347 1.0347 1.0151 0.6040 0.6040
0.6251 0.4565 0.3472 0.3472 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78150.29173421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66611729
PAW double counting = 82382.62981078 -81986.01525704
entropy T*S EENTRO = 0.14465624
eigenvalues EBANDS = -5203.60850446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53051814 eV
energy without entropy = -846.67517438 energy(sigma->0) = -846.57873689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2987927E-02 (-0.7490915E-04)
number of electron 560.0000374 magnetization
augmentation part 41.6601560 magnetization
Broyden mixing:
rms(total) = 0.51395E-02 rms(broyden)= 0.51236E-02
rms(prec ) = 0.70263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
4.0403 2.6168 1.6622 1.6622 1.6120 1.0574 0.9739 0.9739 0.6888 0.6888
0.5836 0.5836 0.4852 0.3463 0.3463 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78155.93144877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68304490
PAW double counting = 82402.62982287 -82006.01658554
entropy T*S EENTRO = 0.14556304
eigenvalues EBANDS = -5197.98829585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53350607 eV
energy without entropy = -846.67906911 energy(sigma->0) = -846.58202708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1834744E-02 (-0.4095745E-04)
number of electron 560.0000374 magnetization
augmentation part 41.6603396 magnetization
Broyden mixing:
rms(total) = 0.90690E-02 rms(broyden)= 0.90416E-02
rms(prec ) = 0.12074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
4.3488 2.5938 1.7744 1.6399 1.6399 1.0765 0.9917 0.9917 0.8619 0.8619
0.6070 0.6070 0.5353 0.4986 0.3467 0.3467 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78158.93543737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68863739
PAW double counting = 82405.91773999 -82009.30348493
entropy T*S EENTRO = 0.14563558
eigenvalues EBANDS = -5194.99282474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53534081 eV
energy without entropy = -846.68097640 energy(sigma->0) = -846.58388601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.9342502E-03 (-0.4022423E-04)
number of electron 560.0000374 magnetization
augmentation part 41.6602692 magnetization
Broyden mixing:
rms(total) = 0.32228E-02 rms(broyden)= 0.31582E-02
rms(prec ) = 0.38593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
4.8461 2.5075 2.5075 1.6168 1.6168 1.1387 1.0501 1.0501 0.8709 0.7698
0.7698 0.6154 0.6154 0.6144 0.4828 0.3468 0.3468 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78160.45286712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68912795
PAW double counting = 82421.53016778 -82024.91785495
entropy T*S EENTRO = 0.14511280
eigenvalues EBANDS = -5193.47435480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53627506 eV
energy without entropy = -846.68138786 energy(sigma->0) = -846.58464600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.9626558E-03 (-0.1682973E-04)
number of electron 560.0000374 magnetization
augmentation part 41.6605860 magnetization
Broyden mixing:
rms(total) = 0.36492E-02 rms(broyden)= 0.36175E-02
rms(prec ) = 0.44403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
5.6421 2.6569 2.3209 1.6127 1.6127 1.2678 0.8818 0.8818 1.0821 1.0821
0.8505 0.8505 0.6095 0.6095 0.5932 0.4892 0.3467 0.3467 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78162.12414443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68971944
PAW double counting = 82436.47830679 -82039.86787804
entropy T*S EENTRO = 0.14520169
eigenvalues EBANDS = -5191.80283643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53723772 eV
energy without entropy = -846.68243941 energy(sigma->0) = -846.58563828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.4532998E-03 (-0.1306339E-04)
number of electron 560.0000374 magnetization
augmentation part 41.6600560 magnetization
Broyden mixing:
rms(total) = 0.16320E-02 rms(broyden)= 0.16011E-02
rms(prec ) = 0.22304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
6.4506 2.8836 2.5626 1.6235 1.6235 1.6887 0.8806 0.8806 0.9699 0.9699
0.9333 0.9333 0.8814 0.6100 0.6100 0.6001 0.4885 0.3467 0.3467 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78162.95649324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69353079
PAW double counting = 82435.15723887 -82038.54840894
entropy T*S EENTRO = 0.14555802
eigenvalues EBANDS = -5190.97350978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53769102 eV
energy without entropy = -846.68324903 energy(sigma->0) = -846.58621036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.2996471E-03 (-0.5114669E-05)
number of electron 560.0000374 magnetization
augmentation part 41.6600334 magnetization
Broyden mixing:
rms(total) = 0.11250E-02 rms(broyden)= 0.11111E-02
rms(prec ) = 0.14442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
7.1562 3.0584 2.5323 1.8190 1.8190 1.5531 1.1602 1.1602 1.1145 0.8296
0.8296 0.8686 0.8686 0.7604 0.6101 0.6101 0.6031 0.4886 0.3467 0.3467
0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78163.41188519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69307266
PAW double counting = 82437.27257260 -82040.66422296
entropy T*S EENTRO = 0.14535691
eigenvalues EBANDS = -5190.51727796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53799067 eV
energy without entropy = -846.68334758 energy(sigma->0) = -846.58644297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1343773E-03 (-0.1748508E-05)
number of electron 560.0000374 magnetization
augmentation part 41.6599876 magnetization
Broyden mixing:
rms(total) = 0.67944E-03 rms(broyden)= 0.67706E-03
rms(prec ) = 0.85071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
7.4929 3.0674 2.4037 2.4037 1.5070 1.5070 1.3643 1.1315 1.1315 0.8515
0.8515 0.9436 0.9436 0.7512 0.7512 0.6095 0.6095 0.5971 0.4889 0.3467
0.3467 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78163.69823524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69351690
PAW double counting = 82435.59922434 -82038.99079700
entropy T*S EENTRO = 0.14546205
eigenvalues EBANDS = -5190.23168936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53812504 eV
energy without entropy = -846.68358709 energy(sigma->0) = -846.58661239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4561686E-04 (-0.5128702E-06)
number of electron 560.0000374 magnetization
augmentation part 41.6600046 magnetization
Broyden mixing:
rms(total) = 0.56536E-03 rms(broyden)= 0.56024E-03
rms(prec ) = 0.69287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
7.8235 3.5977 2.4393 2.3759 2.0327 1.5495 1.5495 1.0398 1.0398 0.8196
0.8196 1.0197 1.0197 0.9545 0.7979 0.7979 0.6095 0.6095 0.5953 0.4889
0.3467 0.3467 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78163.71086412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69321967
PAW double counting = 82434.17846315 -82037.56977046
entropy T*S EENTRO = 0.14543820
eigenvalues EBANDS = -5190.21905037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53817066 eV
energy without entropy = -846.68360886 energy(sigma->0) = -846.58665006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3181794E-04 (-0.4964662E-06)
number of electron 560.0000374 magnetization
augmentation part 41.6600900 magnetization
Broyden mixing:
rms(total) = 0.21401E-03 rms(broyden)= 0.21289E-03
rms(prec ) = 0.25807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
8.0400 3.9585 2.7199 2.3986 2.0224 1.5847 1.5847 1.0406 1.0406 1.0804
1.0804 0.8187 0.8187 0.8707 0.8707 0.8375 0.8375 0.6094 0.6094 0.5956
0.4889 0.3467 0.3467 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78163.67491992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69232641
PAW double counting = 82434.37881215 -82037.76997911
entropy T*S EENTRO = 0.14533306
eigenvalues EBANDS = -5190.25416833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53820248 eV
energy without entropy = -846.68353554 energy(sigma->0) = -846.58664683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8344214E-05 (-0.2451303E-06)
number of electron 560.0000374 magnetization
augmentation part 41.6600900 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.22722228
-Hartree energ DENC = -78163.66633655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69270324
PAW double counting = 82434.30460901 -82037.69575279
entropy T*S EENTRO = 0.14529217
eigenvalues EBANDS = -5190.26311917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53821082 eV
energy without entropy = -846.68350299 energy(sigma->0) = -846.58664154
--------------------------------------------------------------------------------------------------------
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 -90.0876 2 -90.1035 3 -90.1504 4 -89.9147 5 -89.9731
6 -90.0994 7 -90.3002 8 -90.0408 9 -90.0601 10 -89.6469
11 -89.9141 12 -90.2252 13 -90.0974 14 -90.0249 15 -90.2116
16 -90.0645 17 -90.9643 18 -89.9187 19 -90.1763 20 -90.0683
21 -90.2584 22 -90.0095 23 -89.9929 24 -90.5722 25 -89.9194
26 -90.3322 27 -90.0795 28 -91.0644 29 -90.6740 30 -90.4240
31 -90.1656 32 -75.4684 33 -76.0879 34 -75.9790 35 -76.0202
36 -76.4635 37 -75.9313 38 -75.9747 39 -75.6964 40 -75.9806
41 -76.1038 42 -76.0019 43 -75.7246 44 -75.9633 45 -76.2507
46 -75.9380 47 -76.5109 48 -75.4513 49 -75.9356 50 -75.9350
51 -75.8779 52 -76.4499 53 -76.0505 54 -75.9912 55 -76.1024
56 -75.9883 57 -76.0854 58 -75.9981 59 -76.1467 60 -75.9347
61 -75.9049 62 -76.3700 63 -75.4575 64 -76.2515 65 -75.9416
66 -76.7073 67 -76.4969 68 -76.1946 69 -75.9431 70 -76.4027
71 -76.0009 72 -76.1923 73 -75.9943 74 -76.3480 75 -76.0070
76 -76.5058 77 -76.0556 78 -76.1692 79 -75.4557 80 -75.8775
81 -75.9236 82 -76.3810 83 -76.5010 84 -75.9858 85 -75.9714
86 -76.7431 87 -76.0108 88 -76.3320 89 -76.0069 90 -76.2385
91 -75.9454 92 -76.1108 93 -75.9580 94 -75.7696 95 -76.3193
96 -76.1839 97 -76.1350 98 -76.1549 99 -75.7237 100 -75.9247
101 -75.7837 102 -38.9487 103 -40.6950 104 -38.9618 105 -40.6732
106 -38.9311 107 -40.7228 108 -38.9494 109 -40.7277 110 -40.1812
111 -40.2180 112 -40.3874 113 -39.9967 114 -39.7705 115 -40.3240
116 -40.0778 117 -39.9245
E-fermi : -2.2989 XC(G=0): -6.1318 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2032 2.00000
2 -21.6767 2.00000
3 -21.6145 2.00000
4 -21.5213 2.00000
5 -21.5088 2.00000
6 -21.3893 2.00000
7 -21.3695 2.00000
8 -21.3402 2.00000
9 -21.3110 2.00000
10 -21.2866 2.00000
11 -21.2640 2.00000
12 -21.2456 2.00000
13 -21.1830 2.00000
14 -21.1031 2.00000
15 -21.0057 2.00000
16 -20.9680 2.00000
17 -20.9151 2.00000
18 -20.9042 2.00000
19 -20.8089 2.00000
20 -20.7950 2.00000
21 -20.7644 2.00000
22 -20.7579 2.00000
23 -20.7429 2.00000
24 -20.6892 2.00000
25 -20.5698 2.00000
26 -20.5175 2.00000
27 -20.4465 2.00000
28 -20.3979 2.00000
29 -20.3408 2.00000
30 -20.3167 2.00000
31 -20.3026 2.00000
32 -20.2700 2.00000
33 -20.2361 2.00000
34 -20.1707 2.00000
35 -20.1307 2.00000
36 -20.1106 2.00000
37 -20.1025 2.00000
38 -20.0834 2.00000
39 -20.0510 2.00000
40 -20.0461 2.00000
41 -20.0071 2.00000
42 -19.9395 2.00000
43 -19.9246 2.00000
44 -19.9028 2.00000
45 -19.8681 2.00000
46 -19.8371 2.00000
47 -19.8247 2.00000
48 -19.8036 2.00000
49 -19.7824 2.00000
50 -19.7368 2.00000
51 -19.7258 2.00000
52 -19.7197 2.00000
53 -19.6979 2.00000
54 -19.6902 2.00000
55 -19.6792 2.00000
56 -19.6620 2.00000
57 -19.6587 2.00000
58 -19.6494 2.00000
59 -19.6306 2.00000
60 -19.6300 2.00000
61 -19.6205 2.00000
62 -19.6124 2.00000
63 -19.6086 2.00000
64 -19.5907 2.00000
65 -19.5771 2.00000
66 -19.5634 2.00000
67 -19.5562 2.00000
68 -19.5436 2.00000
69 -19.5399 2.00000
70 -19.4228 2.00000
71 -11.5248 2.00000
72 -11.0937 2.00000
73 -11.0176 2.00000
74 -10.7678 2.00000
75 -10.7566 2.00000
76 -10.7177 2.00000
77 -10.6902 2.00000
78 -10.6538 2.00000
79 -10.6163 2.00000
80 -10.4850 2.00000
81 -10.3282 2.00000
82 -9.9604 2.00000
83 -9.9451 2.00000
84 -9.8864 2.00000
85 -9.7841 2.00000
86 -9.7733 2.00000
87 -9.7390 2.00000
88 -9.6792 2.00000
89 -9.6677 2.00000
90 -9.5842 2.00000
91 -9.5515 2.00000
92 -9.2430 2.00000
93 -9.0067 2.00000
94 -8.8941 2.00000
95 -8.8693 2.00000
96 -8.7901 2.00000
97 -8.7355 2.00000
98 -8.7187 2.00000
99 -8.6157 2.00000
100 -8.5611 2.00000
101 -8.5247 2.00000
102 -8.4884 2.00000
103 -8.4037 2.00000
104 -8.3932 2.00000
105 -8.2986 2.00000
106 -8.2326 2.00000
107 -8.1390 2.00000
108 -8.1197 2.00000
109 -8.0440 2.00000
110 -8.0141 2.00000
111 -8.0082 2.00000
112 -7.9811 2.00000
113 -7.8996 2.00000
114 -7.8739 2.00000
115 -7.8697 2.00000
116 -7.8281 2.00000
117 -7.8099 2.00000
118 -7.7933 2.00000
119 -7.7410 2.00000
120 -7.7112 2.00000
121 -7.6911 2.00000
122 -7.6419 2.00000
123 -7.6363 2.00000
124 -7.5963 2.00000
125 -7.5620 2.00000
126 -7.5261 2.00000
127 -7.5088 2.00000
128 -7.4748 2.00000
129 -7.4661 2.00000
130 -7.4235 2.00000
131 -7.4050 2.00000
132 -7.3889 2.00000
133 -7.3411 2.00000
134 -7.3270 2.00000
135 -7.3226 2.00000
136 -7.2384 2.00000
137 -7.1884 2.00000
138 -7.1728 2.00000
139 -6.9554 2.00000
140 -6.8575 2.00000
141 -6.7300 2.00000
142 -6.3609 2.00000
143 -6.0850 2.00000
144 -5.8263 2.00000
145 -5.7329 2.00000
146 -5.6708 2.00000
147 -5.6551 2.00000
148 -5.5982 2.00000
149 -5.4999 2.00000
150 -5.4667 2.00000
151 -5.4229 2.00000
152 -5.3990 2.00000
153 -5.3794 2.00000
154 -5.3444 2.00000
155 -5.3262 2.00000
156 -5.2869 2.00000
157 -5.2667 2.00000
158 -5.2605 2.00000
159 -5.2364 2.00000
160 -5.2161 2.00000
161 -5.1950 2.00000
162 -5.1493 2.00000
163 -5.1318 2.00000
164 -5.1174 2.00000
165 -5.0997 2.00000
166 -5.0820 2.00000
167 -5.0383 2.00000
168 -4.9866 2.00000
169 -4.9520 2.00000
170 -4.9324 2.00000
171 -4.9003 2.00000
172 -4.8812 2.00000
173 -4.8768 2.00000
174 -4.8350 2.00000
175 -4.8168 2.00000
176 -4.8049 2.00000
177 -4.7773 2.00000
178 -4.7491 2.00000
179 -4.7062 2.00000
180 -4.7004 2.00000
181 -4.6625 2.00000
182 -4.6397 2.00000
183 -4.6305 2.00000
184 -4.6180 2.00000
185 -4.5758 2.00000
186 -4.5575 2.00000
187 -4.5379 2.00000
188 -4.5332 2.00000
189 -4.5282 2.00000
190 -4.5086 2.00000
191 -4.4875 2.00000
192 -4.4469 2.00000
193 -4.4258 2.00000
194 -4.4064 2.00000
195 -4.4025 2.00000
196 -4.3914 2.00000
197 -4.3550 2.00000
198 -4.3390 2.00000
199 -4.3204 2.00000
200 -4.2745 2.00000
201 -4.2493 2.00000
202 -4.2082 2.00000
203 -4.1754 2.00000
204 -4.1538 2.00000
205 -4.1388 2.00000
206 -4.1219 2.00000
207 -4.1058 2.00000
208 -4.0764 2.00000
209 -4.0612 2.00000
210 -4.0441 2.00000
211 -4.0314 2.00000
212 -4.0142 2.00000
213 -3.9765 2.00000
214 -3.8974 2.00000
215 -3.8836 2.00000
216 -3.8593 2.00000
217 -3.8334 2.00000
218 -3.8023 2.00000
219 -3.7785 2.00000
220 -3.7634 2.00000
221 -3.7527 2.00000
222 -3.7359 2.00000
223 -3.7224 2.00000
224 -3.6845 2.00000
225 -3.6533 2.00000
226 -3.6267 2.00000
227 -3.6078 2.00000
228 -3.6013 2.00000
229 -3.5911 2.00000
230 -3.5627 2.00000
231 -3.5536 2.00000
232 -3.5459 2.00000
233 -3.5358 2.00000
234 -3.4979 2.00000
235 -3.4771 2.00000
236 -3.4168 2.00000
237 -3.4104 2.00000
238 -3.3962 2.00000
239 -3.3768 2.00000
240 -3.3607 2.00000
241 -3.3545 2.00000
242 -3.3175 2.00000
243 -3.2893 2.00000
244 -3.2701 2.00000
245 -3.2403 2.00000
246 -3.2169 2.00000
247 -3.1916 2.00000
248 -3.1649 2.00000
249 -3.1523 2.00000
250 -3.1453 2.00000
251 -3.1159 2.00000
252 -3.0880 2.00000
253 -3.0715 2.00000
254 -3.0500 2.00000
255 -3.0107 2.00001
256 -2.9996 2.00001
257 -2.9904 2.00001
258 -2.9567 2.00003
259 -2.9523 2.00004
260 -2.9382 2.00006
261 -2.9225 2.00010
262 -2.9073 2.00015
263 -2.8772 2.00034
264 -2.8604 2.00053
265 -2.8464 2.00075
266 -2.8376 2.00093
267 -2.7573 2.00558
268 -2.7413 2.00761
269 -2.6933 2.01748
270 -2.6679 2.02554
271 -2.6526 2.03134
272 -2.6021 2.05387
273 -2.5449 2.07091
274 -2.5375 2.07059
275 -2.4952 2.04617
276 -2.4811 2.02655
277 -2.4504 1.95681
278 -2.4260 1.87071
279 -2.4016 1.75491
280 -2.3893 1.68523
281 2.6860 -0.00000
282 3.1138 0.00000
283 3.6601 0.00000
284 4.0424 0.00000
285 4.3707 0.00000
286 4.3874 0.00000
287 4.4495 0.00000
288 4.5814 0.00000
289 4.6543 0.00000
290 4.8416 0.00000
291 4.9898 0.00000
292 5.0627 0.00000
293 5.1041 0.00000
294 5.2418 0.00000
295 5.2982 0.00000
296 5.3434 0.00000
297 5.3942 0.00000
298 5.4537 0.00000
299 5.4975 0.00000
300 5.5531 0.00000
301 5.5716 0.00000
302 5.7321 0.00000
303 5.7699 0.00000
304 5.8227 0.00000
305 5.8604 0.00000
306 5.9461 0.00000
307 6.0106 0.00000
308 6.1299 0.00000
309 6.1460 0.00000
310 6.2218 0.00000
311 6.2441 0.00000
312 6.2823 0.00000
313 6.3258 0.00000
314 6.3747 0.00000
315 6.4150 0.00000
316 6.4382 0.00000
317 6.4668 0.00000
318 6.4925 0.00000
319 6.5436 0.00000
320 6.5732 0.00000
321 6.6142 0.00000
322 6.6168 0.00000
323 6.6431 0.00000
324 6.7060 0.00000
325 6.7290 0.00000
326 6.7780 0.00000
327 6.7967 0.00000
328 6.8203 0.00000
329 6.8616 0.00000
330 6.8856 0.00000
331 6.9181 0.00000
332 6.9449 0.00000
333 6.9578 0.00000
334 7.0025 0.00000
335 7.0239 0.00000
336 7.0733 0.00000
337 7.1066 0.00000
338 7.1238 0.00000
339 7.1444 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1852 2.00000
2 -21.7093 2.00000
3 -21.5822 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57547.39490 57712.48489-69107.84161 22.16536 288.74894 -213.26507
Hartree 67683.84373 67432.36898-56952.56448 31.88207 287.15343 -103.59782
E(xc) -2611.11032 -2608.99590 -2610.80858 0.88434 -0.07077 -0.51059
Local ************************118166.63735 -28.71043 -579.15603 277.39923
n-local -802.46092 -794.09721 -778.22604 -8.95342 -1.52258 -1.78886
augment 337.21845 330.54993 328.85677 -0.47142 0.35850 2.66622
Kinetic 10563.89877 10456.96707 10427.51604 -9.45720 4.12252 40.40465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5879926 -25.4488101 -42.8333400 7.3392944 -0.3659767 1.3077541
in kB -11.2271213 -18.3292927 -30.8503549 5.2860654 -0.2635917 0.9418990
external PRESSURE = -20.1355896 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.691E+02 -.474E+02 0.910E+03 -.904E+02 0.407E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.236E-03 0.628E-05 0.176E-02
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0.601E+02 0.409E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.366E-03 -.125E-03 -.555E-03
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0.682E+01 0.603E+02 -.124E+03 -.110E+02 -.760E+02 0.110E+03 0.530E+01 0.154E+02 0.123E+02 -.101E-02 -.277E-03 -.419E-03
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.229E-03 -.358E-03 0.511E-03
-.221E+01 -.146E+03 -.321E+03 -.493E+01 0.167E+03 0.335E+03 0.716E+01 -.211E+02 -.139E+02 -.134E-03 -.849E-04 -.796E-03
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0.228E+02 0.221E+03 -.890E+03 -.297E+02 -.246E+03 0.904E+03 0.687E+01 0.246E+02 -.140E+02 0.147E-03 -.490E-04 -.310E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.338E+01 -.163E+02 0.894E+01 0.134E-03 -.109E-03 -.107E-02
0.819E+02 0.120E+03 -.991E+03 -.945E+02 -.123E+03 0.102E+04 0.126E+02 0.305E+01 -.286E+02 0.174E-03 0.110E-03 0.291E-03
0.712E+02 -.475E+02 0.905E+03 -.933E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.266E-03 -.212E-03 0.231E-02
0.451E+02 -.571E+02 -.112E+03 -.563E+02 0.693E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.901E-04 0.295E-04 -.100E-02
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.221E-03 0.339E-03 -.619E-03
0.768E+01 0.312E+01 -.491E+03 -.803E+01 -.176E+02 0.480E+03 0.269E+00 0.145E+02 0.107E+02 -.343E-03 0.193E-03 -.538E-03
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-.602E+02 -.362E+02 0.814E+02 0.753E+02 0.482E+02 -.944E+02 -.151E+02 -.119E+02 0.129E+02 -.565E-03 0.314E-03 -.899E-03
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0.441E+01 0.491E+02 0.702E+03 -.447E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.550E-03 0.600E-03 -.334E-03
0.468E+02 0.644E+02 -.178E+03 -.605E+02 -.776E+02 0.163E+03 0.129E+02 0.134E+02 0.176E+02 -.649E-03 0.314E-03 -.418E-03
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.238E-03 0.294E-03 0.160E-03
0.279E+02 0.176E+02 -.389E+03 -.380E+02 -.110E+02 0.401E+03 0.102E+02 -.660E+01 -.121E+02 -.177E-03 0.151E-03 -.766E-03
-.359E+02 0.231E+02 0.128E+03 0.456E+02 -.305E+02 -.113E+03 -.970E+01 0.738E+01 -.145E+02 -.112E-02 0.768E-04 -.852E-03
0.859E+02 -.113E+03 -.647E+03 -.106E+03 0.114E+03 0.627E+03 0.198E+02 -.503E+00 0.200E+02 0.212E-03 0.888E-04 -.108E-02
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.749E-04 0.221E-03 -.953E-03
0.289E+02 -.121E+03 -.866E+03 -.267E+01 0.982E+02 0.868E+03 -.265E+02 0.228E+02 -.245E+01 -.215E-04 -.509E-04 -.417E-03
0.872E+02 0.934E+02 -.920E+03 -.967E+02 -.971E+02 0.934E+03 0.944E+01 0.364E+01 -.142E+02 -.243E-03 -.902E-03 -.223E-03
0.159E+02 -.226E+02 -.508E+03 -.367E+02 0.487E+02 0.502E+03 0.209E+02 -.260E+02 0.657E+01 0.530E-03 -.724E-04 -.488E-03
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0.753E+02 -.145E+03 -.682E+03 -.868E+02 0.168E+03 0.656E+03 0.114E+02 -.226E+02 0.265E+02 -.328E-03 0.220E-04 -.975E-04
-.112E+03 0.109E+03 -.925E+03 0.109E+03 -.146E+03 0.936E+03 0.396E+01 0.362E+02 -.116E+02 0.670E-03 -.877E-03 0.391E-03
0.144E+03 -.137E+03 -.844E+03 -.172E+03 0.158E+03 0.826E+03 0.285E+02 -.220E+02 0.172E+02 -.307E-03 0.108E-03 0.266E-04
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.399E-04 -.320E-03 0.114E-03
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.172E-03 -.198E-03 0.405E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.387E-04 0.360E-04 0.225E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.191E-03 0.101E-03 0.410E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.178E-04 0.673E-04 0.245E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.167E-04 -.179E-03 0.357E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.166E-04 0.154E-03 0.323E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.224E-04 0.951E-04 0.380E-03
-.271E+02 0.391E+02 -.275E+02 0.323E+02 -.423E+02 0.228E+02 -.524E+01 0.329E+01 0.471E+01 0.975E-04 -.432E-04 -.156E-03
0.448E+02 0.542E+02 -.944E+02 -.505E+02 -.588E+02 0.910E+02 0.573E+01 0.461E+01 0.340E+01 -.113E-04 0.791E-04 0.182E-04
0.486E+02 -.746E+02 -.146E+03 -.535E+02 0.811E+02 0.145E+03 0.499E+01 -.657E+01 0.548E+00 0.129E-03 -.924E-04 -.307E-04
-.257E+02 0.742E+02 -.159E+03 0.279E+02 -.820E+02 0.160E+03 -.218E+01 0.778E+01 -.264E+00 -.336E-04 0.382E-04 0.819E-04
0.246E+02 -.513E+01 -.192E+03 -.291E+02 0.261E+01 0.199E+03 0.445E+01 0.253E+01 -.629E+01 -.179E-04 -.266E-04 -.244E-04
-.780E+02 -.522E+02 -.164E+03 0.848E+02 0.579E+02 0.165E+03 -.641E+01 -.547E+01 -.142E+01 0.243E-03 0.120E-04 0.764E-04
-.468E+01 -.131E+01 -.195E+03 0.662E+01 0.197E+00 0.202E+03 -.187E+01 0.106E+01 -.788E+01 -.649E-04 -.556E-04 0.199E-03
0.343E+02 -.790E+02 -.200E+03 -.362E+02 0.840E+02 0.205E+03 0.200E+01 -.534E+01 -.576E+01 -.228E-05 -.109E-03 -.172E-03
-----------------------------------------------------------------------------------------------
-.903E+02 -.862E+02 0.456E+02 0.206E-12 -.327E-12 0.148E-11 0.903E+02 0.862E+02 -.455E+02 0.921E-03 -.154E-02 -.265E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.028730 0.041617 0.022224
3.58065 1.22216 7.20237 -0.060501 -0.052903 0.029791
2.96626 0.87227 14.27606 0.048642 0.006599 0.104836
0.91763 3.88766 3.51309 -0.025737 -0.007434 0.094160
0.84938 3.73618 10.84339 -0.086787 0.285199 -0.534936
3.36384 3.62790 5.36278 0.018106 0.006242 0.074347
3.32412 3.42807 12.59950 -0.019233 -0.079488 -0.186778
1.19462 6.16473 8.95528 -0.033703 -0.132045 0.100660
3.63807 6.09720 7.19090 0.021445 0.016679 0.107858
3.09763 5.83585 14.40069 0.101708 0.025071 0.224211
1.04515 8.74535 3.44062 0.020715 -0.006381 0.100440
0.79931 8.55019 10.86674 0.273306 -0.074329 -0.038613
3.44327 8.50887 5.35962 -0.006196 -0.041186 0.105156
3.30838 8.19301 12.62174 -0.027777 0.158822 -0.093712
6.02722 1.70194 9.06670 0.052253 -0.090149 -0.221056
8.41137 0.97806 7.22696 0.071132 0.003819 0.009713
7.91641 1.18950 14.44757 -0.083385 0.023138 0.027393
5.75312 3.60997 3.48643 0.012088 0.016545 0.093874
5.78579 4.15253 10.80634 -0.214643 0.861000 -0.326711
8.19149 3.40094 5.38287 0.024718 0.005593 0.093191
8.10317 3.44760 12.56134 0.007717 0.012852 0.021368
6.09912 6.62892 9.02959 -0.060729 -0.055211 0.117215
8.47371 5.90592 7.15372 -0.004629 0.032905 0.083361
7.93250 6.40011 15.30120 0.156346 0.179399 -0.038726
5.82431 8.48726 3.46446 -0.002509 0.014936 0.093304
5.68854 9.02657 10.85883 0.363713 -0.649830 0.540036
8.28989 8.29991 5.31138 0.006954 -0.006867 0.134324
8.13290 8.34620 12.77334 -0.027210 -0.042036 0.024318
9.39729 3.78896 15.24102 0.010288 0.015310 -0.058522
5.30800 2.12362 15.31428 -0.055573 -0.198086 -0.206573
6.09566 4.71209 16.89850 -0.872731 0.592817 0.575440
0.63546 0.18203 2.42785 -0.013258 -0.007391 -0.033756
0.73207 0.31376 10.27931 -0.124623 0.002632 -0.076085
2.87554 2.37976 6.29488 -0.005821 0.043708 -0.024201
2.99614 1.84351 12.95417 0.003464 0.045645 0.043156
1.44258 2.65182 2.52740 0.007155 0.004670 -0.044442
1.45982 2.72874 9.72879 -0.032158 -0.074374 -0.030421
4.01271 4.80434 6.28263 0.007675 -0.109866 -0.060404
3.44997 4.31559 13.96475 0.002334 -0.042211 -0.024662
4.47080 3.04400 4.31939 0.059651 -0.023282 -0.054673
4.30768 3.68722 11.26732 -0.547979 -0.643061 1.486472
2.10813 4.27747 4.56105 -0.071712 0.018681 -0.058595
1.86707 3.95545 12.05925 -0.005066 0.006116 0.008132
2.54297 0.71836 8.35384 0.041929 -0.001692 -0.027955
1.46991 0.73626 14.92021 0.036871 -0.000548 -0.033569
0.07447 1.44374 7.88135 -0.022513 0.025070 -0.040906
8.72898 2.25747 15.40703 -0.024793 0.021830 0.030412
0.43282 5.10407 2.57692 0.003443 -0.001529 -0.021779
0.62879 5.16990 10.11027 -0.210500 0.090028 -0.294270
2.94232 7.26556 6.29074 -0.022836 0.083706 -0.069065
3.65013 6.70807 13.13341 0.011125 -0.048521 -0.083240
1.55355 7.46494 2.50534 0.000819 -0.014240 -0.035837
1.34154 7.61766 9.66182 -0.034955 0.078381 0.047402
4.04763 9.70253 6.29233 0.017625 -0.064827 -0.046520
3.62350 9.18884 13.87027 -0.017396 0.082353 0.017691
4.58206 7.92083 4.35471 0.065582 0.006662 -0.046373
4.22387 8.51366 11.33720 0.399921 0.240387 -0.468948
2.21342 9.14452 4.50882 -0.071281 0.019941 -0.059104
1.76174 8.45686 12.17894 -0.020724 -0.012598 -0.006375
2.63791 5.65983 8.40368 0.021961 0.019786 -0.052864
0.21787 6.29261 7.66720 0.003400 0.041762 -0.050747
9.10022 5.31934 15.86287 -0.165502 -0.048438 0.020042
5.37499 9.65934 2.45523 0.032567 -0.019825 -0.030489
5.54627 0.81586 10.35004 0.084407 -0.052398 0.242142
7.90330 1.93310 6.01566 -0.023567 0.065802 -0.032968
7.61205 1.95057 13.02136 -0.010945 0.022615 0.013175
6.27660 2.34148 2.54339 -0.002866 -0.009883 -0.037703
6.35765 3.19769 9.61702 0.059356 -0.045448 0.192849
8.50401 4.36893 6.64983 -0.003781 -0.109318 -0.088777
8.90995 4.19374 13.73627 -0.035536 -0.009834 -0.000497
9.43985 3.24281 4.36181 0.097424 -0.018058 -0.078376
9.16057 3.21527 11.41894 1.168425 -0.275940 -1.790002
6.91752 3.98328 4.56456 -0.073832 0.020721 -0.056313
6.81771 4.26117 12.05891 0.020046 0.000056 0.035273
7.33201 0.98390 8.43668 -0.100895 0.031086 0.063061
6.50565 0.94213 15.26689 0.004945 0.168054 0.059553
4.89063 1.84584 7.92346 0.038340 0.016081 0.049347
3.85116 1.43807 15.54192 -0.079122 -0.014166 -0.042223
5.33828 4.79881 2.48351 0.016677 0.009597 -0.050525
5.66636 5.67604 10.26968 -0.175312 0.025920 -0.311104
7.98832 6.81285 5.89714 -0.019325 0.073445 -0.067575
8.02848 7.00559 13.74966 -0.079076 0.002546 0.038497
6.31671 7.20436 2.52549 0.008204 -0.000993 -0.032143
6.25662 8.12866 9.63391 -0.010212 0.110916 -0.058411
8.60621 9.23844 6.60336 0.004799 -0.079608 -0.066096
8.62738 9.53747 13.90269 -0.031318 -0.010623 0.015534
9.53717 8.16664 4.29089 0.095789 -0.004216 -0.076007
9.06503 8.10797 11.39279 -0.835815 0.199676 1.843358
7.01990 8.89665 4.49628 -0.083309 0.052724 -0.079400
6.69654 8.85632 12.17050 0.022890 -0.005410 0.035853
7.50172 6.09504 8.43550 0.001548 -0.017699 -0.027703
6.53945 5.57480 15.56447 0.146548 0.061239 -0.090760
5.00684 6.67406 7.83667 -0.032057 0.013946 -0.081953
3.89240 6.02797 15.81571 -0.229707 0.292696 0.042701
5.47852 3.28286 16.41542 -0.062155 -0.118229 -0.018940
5.30617 2.70121 13.76807 0.007232 0.054125 0.007230
8.10406 7.62283 16.38477 -0.010715 0.017055 -0.006287
1.17817 3.55564 15.74022 0.023760 0.010747 0.001552
1.55423 6.33976 14.56686 -0.096541 0.049688 -0.065371
7.37073 4.23440 17.80050 0.437942 -0.441413 0.247741
5.12314 5.57797 17.96536 0.382276 -0.393006 -0.386371
0.94317 1.12583 2.52410 -0.000702 -0.005548 0.006322
1.88421 2.93589 1.71068 0.007144 -0.012269 0.020647
0.87289 5.99837 2.57787 -0.000380 -0.008367 0.011648
1.98471 7.71363 1.67129 0.001395 -0.009737 0.035058
5.71013 0.85173 2.54231 0.001125 -0.015159 -0.011534
6.65283 2.60701 1.68821 0.001960 -0.006639 0.026375
5.71277 5.72099 2.54868 0.005528 -0.007091 0.008968
6.70632 7.45709 1.67235 0.007881 -0.012035 0.031586
5.98226 2.27125 13.19618 -0.036650 0.002075 0.057224
0.79175 0.17932 14.48665 0.018350 0.012459 0.006047
7.50545 8.38414 16.29295 0.021660 -0.017815 0.021777
1.42135 2.60525 15.75821 0.000293 0.011291 -0.003589
1.03843 6.01813 15.33160 -0.063124 0.008780 0.038233
8.07715 4.87267 17.94987 0.299031 0.233993 0.073155
5.37080 5.43240 18.89716 0.070077 -0.053704 -0.219354
3.62452 6.68649 16.48888 0.138418 -0.394279 -0.394537
-----------------------------------------------------------------------------------
total drift: -0.022931 -0.005030 0.026895
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5382108215 eV
energy without entropy= -846.6835029879 energy(sigma->0) = -846.58664154
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.981 0.499 2.110
4 0.627 0.982 0.504 2.113
5 0.623 0.993 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.606 0.925 0.469 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.505 2.128
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.158
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.473 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.931 0.455 2.003
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.889 0.430 1.917
29 0.622 0.949 0.466 2.037
30 0.625 0.971 0.491 2.086
31 0.621 0.951 0.472 2.044
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 1.237 2.973 0.006 4.215
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 1.235 2.974 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.947 0.006 4.196
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 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 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.947 0.007 4.195
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.221
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 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.007 4.214
93 1.230 3.008 0.005 4.243
94 1.241 2.965 0.010 4.216
95 1.229 3.003 0.005 4.237
96 1.246 2.977 0.011 4.234
97 1.244 2.954 0.011 4.208
98 1.247 2.955 0.011 4.213
99 1.244 2.962 0.010 4.217
100 1.244 2.968 0.011 4.224
101 1.247 2.934 0.011 4.191
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 0.153
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.155 0.006 0.000 0.162
116 0.154 0.006 0.000 0.160
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.14 239.26 16.10 363.50
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1066.754
User time (sec): 855.987
System time (sec): 210.767
Elapsed time (sec): 1067.541
Maximum memory used (kb): 947664.
Average memory used (kb): N/A
Minor page faults: 344206
Major page faults: 0
Voluntary context switches: 25380