./iterations/neb0_image09_iter36_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 07:35:00
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 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.599 0.614- 39 1.62 51 1.63 99 1.64 94 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 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 0.123 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 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.626 0.483 0.722- 95 1.63 92 1.65 100 1.65 101 1.67
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.307 0.190 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 0.596- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.689 0.560- 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 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 0.545 0.677- 29 1.67 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.652- 17 1.65 30 1.68
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 0.823 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.884 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.573 0.665- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.400 0.619 0.674- 117 0.96 10 1.64
95 0.560 0.338 0.700- 30 1.61 31 1.63
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.832 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.434 0.761- 115 0.97 31 1.65
101 0.524 0.572 0.766- 116 0.98 31 1.67
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 0.861 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.503 0.767- 100 0.97
116 0.551 0.558 0.806- 101 0.98
117 0.372 0.683 0.703- 94 0.96
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
0.304247210 0.089857090 0.609461510
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340929990 0.351676590 0.537473890
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317070660 0.598799840 0.614074270
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339323000 0.841390910 0.538733650
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812080670 0.122617520 0.616843520
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831600800 0.353848790 0.536202670
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814245680 0.657546580 0.653252140
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834495400 0.856298080 0.545309610
0.964160730 0.388932820 0.650573370
0.543666240 0.218529900 0.653423480
0.625558380 0.483204780 0.721745830
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307298780 0.189615550 0.553259300
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353961860 0.442641200 0.595804670
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191428750 0.406021710 0.514683900
0.260968990 0.073721060 0.356579720
0.151021580 0.075455590 0.636782240
0.007642540 0.148162020 0.336411780
0.895548330 0.231962520 0.657774320
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374209850 0.688778870 0.560352830
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371929210 0.943774260 0.591919170
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180497880 0.867768890 0.519833850
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931694550 0.544976020 0.677248100
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780943240 0.200406130 0.555938870
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914320420 0.430441340 0.586305180
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699613130 0.437367190 0.514784940
0.752439570 0.100971920 0.360115750
0.667540890 0.098891790 0.652129880
0.501895550 0.189427200 0.338209490
0.394655400 0.147592550 0.663472490
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823027940 0.719079780 0.586963330
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884497350 0.978856610 0.593654410
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687147980 0.908813920 0.519575140
0.769855280 0.625497020 0.360065400
0.671224560 0.573329020 0.665077410
0.513820880 0.684917630 0.334504850
0.399576610 0.618695670 0.674444090
0.560142740 0.337892740 0.700474370
0.544103890 0.277849130 0.587448810
0.832240180 0.782869260 0.699566770
0.120951910 0.365310950 0.671824050
0.158458250 0.650665790 0.621725780
0.758299860 0.434049810 0.760739830
0.524194560 0.571581590 0.765746040
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
0.613656400 0.232827830 0.563407040
0.081434300 0.018415760 0.618377610
0.770286390 0.860607870 0.695587140
0.145933220 0.267706440 0.672665870
0.106060890 0.618036470 0.654652330
0.829218990 0.502775670 0.766535370
0.551458260 0.557686000 0.805665380
0.371857520 0.683139580 0.703251960
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
0.30424721 0.08985709 0.60946151
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34092999 0.35167659 0.53747389
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31707066 0.59879984 0.61407427
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33932300 0.84139091 0.53873365
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81208067 0.12261752 0.61684352
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83160080 0.35384879 0.53620267
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81424568 0.65754658 0.65325214
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83449540 0.85629808 0.54530961
0.96416073 0.38893282 0.65057337
0.54366624 0.21852990 0.65342348
0.62555838 0.48320478 0.72174583
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30729878 0.18961555 0.55325930
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35396186 0.44264120 0.59580467
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19142875 0.40602171 0.51468390
0.26096899 0.07372106 0.35657972
0.15102158 0.07545559 0.63678224
0.00764254 0.14816202 0.33641178
0.89554833 0.23196252 0.65777432
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37420985 0.68877887 0.56035283
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37192921 0.94377426 0.59191917
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18049788 0.86776889 0.51983385
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93169455 0.54497602 0.67724810
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78094324 0.20040613 0.55593887
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91432042 0.43044134 0.58630518
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69961313 0.43736719 0.51478494
0.75243957 0.10097192 0.36011575
0.66754089 0.09889179 0.65212988
0.50189555 0.18942720 0.33820949
0.39465540 0.14759255 0.66347249
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82302794 0.71907978 0.58696333
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88449735 0.97885661 0.59365441
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68714798 0.90881392 0.51957514
0.76985528 0.62549702 0.36006540
0.67122456 0.57332902 0.66507741
0.51382088 0.68491763 0.33450485
0.39957661 0.61869567 0.67444409
0.56014274 0.33789274 0.70047437
0.54410389 0.27784913 0.58744881
0.83224018 0.78286926 0.69956677
0.12095191 0.36531095 0.67182405
0.15845825 0.65066579 0.62172578
0.75829986 0.43404981 0.76073983
0.52419456 0.57158159 0.76574604
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
0.61365640 0.23282783 0.56340704
0.08143430 0.01841576 0.61837761
0.77028639 0.86060787 0.69558714
0.14593322 0.26770644 0.67266587
0.10606089 0.61803647 0.65465233
0.82921899 0.50277567 0.76653537
0.55145826 0.55768600 0.80566538
0.37185752 0.68313958 0.70325196
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96468217 0.87559624 14.27826923
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32213092 3.42684923 12.59176630
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08963797 5.83489726 14.38633549
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30647190 8.19878227 12.62127956
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91317391 1.19482435 14.45121260
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10338431 3.44801584 12.56198457
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93427046 6.40734429 15.30418210
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13159022 8.34404251 12.77533904
9.39509068 3.78988586 15.24142473
5.29765782 2.12942528 15.30819619
6.09564103 4.70850200 16.90883035
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99441765 1.84767460 12.96158184
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44911763 4.31323750 13.95832115
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86534300 3.95640547 12.05784971
2.54296535 0.71836160 8.35383557
1.47160260 0.73526341 14.91833055
0.07447136 1.44373813 7.88134753
8.72650950 2.26031702 15.41012628
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64642053 6.71168172 13.12776679
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62419724 9.19643840 13.86729290
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75882910 8.45581775 12.17850109
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.07872984 5.31042073 15.86635177
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60976083 1.95282146 13.02435795
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90943076 4.19435816 13.73577014
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81725421 4.26184586 12.06021684
7.33201195 0.98390270 8.43667655
6.50473205 0.96363325 15.27789015
4.89063085 1.84583925 7.92346370
3.84564851 1.43818904 15.54362118
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01984762 7.00694348 13.75118907
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61882522 9.53829204 13.90794555
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69578980 8.85577366 12.17244012
7.50171620 6.09504312 8.43549697
6.54062690 5.58670144 15.58122074
5.00683508 6.67405656 7.83667258
3.89360235 6.02876859 15.80066032
5.45821010 3.29253498 16.41048939
5.30192242 2.70745083 13.76256274
8.10961463 7.62852859 16.38922643
1.17859412 3.55970680 15.73927886
1.54406789 6.34029567 14.56559262
7.38911649 4.22952024 17.82236930
5.10791953 5.56967392 17.93965319
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
5.97966433 2.26874888 13.19931984
0.79352188 0.17944906 14.48715277
7.50591708 8.38603848 16.29599293
1.42201999 2.60861722 15.75900075
1.03349125 6.02234514 15.33698530
8.08017519 4.89920702 17.95814536
5.37358575 5.43427084 18.87487071
3.62349867 6.65673067 16.47556188
--------------------------------------------------------------------------------------------------------
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 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236267E+04 (-0.2386261E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -76259.94495873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89391452
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01433448
eigenvalues EBANDS = -1930.22083197
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.26695567 eV
energy without entropy = 4236.25262119 energy(sigma->0) = 4236.26217751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662742E+04 (-0.4562344E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -76259.94495873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89391452
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01286184
eigenvalues EBANDS = -6592.96130357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.47498858 eV
energy without entropy = -426.48785042 energy(sigma->0) = -426.47927586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163200E+03 (-0.5141225E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -76259.94495873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89391452
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18562810
eigenvalues EBANDS = -7109.45402681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79494556 eV
energy without entropy = -942.98057366 energy(sigma->0) = -942.85682159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238210E+02 (-0.1233653E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -76259.94495873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89391452
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19095336
eigenvalues EBANDS = -7121.84144834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17704183 eV
energy without entropy = -955.36799518 energy(sigma->0) = -955.24069295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4080802E+00 (-0.4075454E+00)
number of electron 560.0000432 magnetization
augmentation part 51.8759792 magnetization
Broyden mixing:
rms(total) = 0.81237E+01 rms(broyden)= 0.81180E+01
rms(prec ) = 0.84362E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -76259.94495873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89391452
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19056823
eigenvalues EBANDS = -7122.24914342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58512204 eV
energy without entropy = -955.77569027 energy(sigma->0) = -955.64864478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079631E+03 (-0.4710942E+02)
number of electron 560.0000359 magnetization
augmentation part 42.2365272 magnetization
Broyden mixing:
rms(total) = 0.37632E+01 rms(broyden)= 0.37608E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -77585.43272380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.73103080
PAW double counting = 45896.90899738 -45500.26582939
entropy T*S EENTRO = 0.06803481
eigenvalues EBANDS = -5748.81330427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.62204250 eV
energy without entropy = -847.69007732 energy(sigma->0) = -847.64472078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5752156E+00 (-0.1471033E+01)
number of electron 560.0000356 magnetization
augmentation part 41.5511189 magnetization
Broyden mixing:
rms(total) = 0.14782E+01 rms(broyden)= 0.14779E+01
rms(prec ) = 0.15087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
1.2837 1.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -77803.19526856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.86966776
PAW double counting = 65505.82331060 -65108.85368467
entropy T*S EENTRO = 0.11292617
eigenvalues EBANDS = -5541.98553015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04682689 eV
energy without entropy = -847.15975306 energy(sigma->0) = -847.08446895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.3272640E+00 (-0.1975160E+00)
number of electron 560.0000361 magnetization
augmentation part 41.7695852 magnetization
Broyden mixing:
rms(total) = 0.61096E+00 rms(broyden)= 0.61086E+00
rms(prec ) = 0.62994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
1.0681 1.0681 2.3306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -77916.98110500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.89771590
PAW double counting = 75825.48857691 -75428.53664630
entropy T*S EENTRO = 0.04618099
eigenvalues EBANDS = -5431.81603730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71956285 eV
energy without entropy = -846.76574384 energy(sigma->0) = -846.73495652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.7773918E-01 (-0.7760490E-01)
number of electron 560.0000361 magnetization
augmentation part 41.6999157 magnetization
Broyden mixing:
rms(total) = 0.15677E+00 rms(broyden)= 0.15644E+00
rms(prec ) = 0.17226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
2.4561 1.1199 1.1199 0.7960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78035.48912794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.04035716
PAW double counting = 82862.14242583 -82465.73968238
entropy T*S EENTRO = 0.04588158
eigenvalues EBANDS = -5317.82342987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64182367 eV
energy without entropy = -846.68770525 energy(sigma->0) = -846.65711753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.3053107E-01 (-0.1566452E-01)
number of electron 560.0000361 magnetization
augmentation part 41.6673813 magnetization
Broyden mixing:
rms(total) = 0.10761E+00 rms(broyden)= 0.10721E+00
rms(prec ) = 0.12125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
2.5039 1.2914 1.0633 0.7280 0.7280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78061.97068413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99559305
PAW double counting = 83222.23901579 -82825.85923654
entropy T*S EENTRO = 0.07097400
eigenvalues EBANDS = -5292.26870673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61129260 eV
energy without entropy = -846.68226660 energy(sigma->0) = -846.63495060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.1654137E-01 (-0.6154771E-02)
number of electron 560.0000361 magnetization
augmentation part 41.6604135 magnetization
Broyden mixing:
rms(total) = 0.89534E-01 rms(broyden)= 0.89046E-01
rms(prec ) = 0.10703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
2.4994 1.7768 0.9973 0.9973 0.9740 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78078.01870008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27040531
PAW double counting = 83098.64143967 -82702.21609658
entropy T*S EENTRO = 0.10353645
eigenvalues EBANDS = -5276.55708795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59475123 eV
energy without entropy = -846.69828767 energy(sigma->0) = -846.62926337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) : 0.2519309E-01 (-0.3969194E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6640295 magnetization
Broyden mixing:
rms(total) = 0.74415E-01 rms(broyden)= 0.73902E-01
rms(prec ) = 0.86387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
2.5353 1.7399 1.0566 1.0566 1.0205 0.5202 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78087.82029003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38926293
PAW double counting = 82795.95681076 -82399.46494892
entropy T*S EENTRO = 0.12731431
eigenvalues EBANDS = -5266.93945914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56955814 eV
energy without entropy = -846.69687245 energy(sigma->0) = -846.61199624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.5937486E-02 (-0.3661339E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6647240 magnetization
Broyden mixing:
rms(total) = 0.43304E-01 rms(broyden)= 0.43025E-01
rms(prec ) = 0.54835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
2.5350 1.7362 1.1145 1.1145 1.0378 0.7602 0.3706 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78097.64177179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47888815
PAW double counting = 82725.54666675 -82329.02668458
entropy T*S EENTRO = 0.13126141
eigenvalues EBANDS = -5257.23373255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56362065 eV
energy without entropy = -846.69488207 energy(sigma->0) = -846.60737446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3680988E-02 (-0.1406609E-02)
number of electron 560.0000359 magnetization
augmentation part 41.6637754 magnetization
Broyden mixing:
rms(total) = 0.38372E-01 rms(broyden)= 0.38160E-01
rms(prec ) = 0.48188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
2.5785 1.5337 1.2321 1.2321 1.0761 0.7815 0.7815 0.3622 0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78106.82783438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54829962
PAW double counting = 82638.99214253 -82242.45334546
entropy T*S EENTRO = 0.13755161
eigenvalues EBANDS = -5248.13850554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55993967 eV
energy without entropy = -846.69749128 energy(sigma->0) = -846.60579020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) :-0.1082655E-02 (-0.4179558E-02)
number of electron 560.0000361 magnetization
augmentation part 41.6639899 magnetization
Broyden mixing:
rms(total) = 0.50542E-01 rms(broyden)= 0.50179E-01
rms(prec ) = 0.65943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
2.5711 2.3722 1.1430 1.1430 1.0124 1.0124 0.7400 0.5375 0.3309 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78113.68038300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59852515
PAW double counting = 82614.53459428 -82217.98152473
entropy T*S EENTRO = 0.13591859
eigenvalues EBANDS = -5241.34990457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56102232 eV
energy without entropy = -846.69694091 energy(sigma->0) = -846.60632852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3035839E-02 (-0.2830255E-02)
number of electron 560.0000359 magnetization
augmentation part 41.6624846 magnetization
Broyden mixing:
rms(total) = 0.33011E-01 rms(broyden)= 0.32444E-01
rms(prec ) = 0.44114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
2.6741 2.5557 1.3251 1.3251 1.0612 1.0612 0.7475 0.7475 0.4137 0.3833
0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78127.19339431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68260229
PAW double counting = 82458.33489905 -82061.74887388
entropy T*S EENTRO = 0.14311582
eigenvalues EBANDS = -5227.95808741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55798648 eV
energy without entropy = -846.70110230 energy(sigma->0) = -846.60569176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3195852E-04 (-0.6570158E-03)
number of electron 560.0000360 magnetization
augmentation part 41.6608860 magnetization
Broyden mixing:
rms(total) = 0.16156E-01 rms(broyden)= 0.16117E-01
rms(prec ) = 0.21726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.6475 2.4323 1.5656 1.5656 1.0408 1.0408 0.8351 0.8351 0.6035 0.4379
0.3644 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78135.64536712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71678915
PAW double counting = 82421.24556296 -82024.64568634
entropy T*S EENTRO = 0.14314626
eigenvalues EBANDS = -5219.55421529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55801844 eV
energy without entropy = -846.70116470 energy(sigma->0) = -846.60573386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.2288148E-02 (-0.2402685E-03)
number of electron 560.0000360 magnetization
augmentation part 41.6620883 magnetization
Broyden mixing:
rms(total) = 0.15114E-01 rms(broyden)= 0.14929E-01
rms(prec ) = 0.20769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
2.8764 2.5267 1.5330 1.5330 1.0827 1.0827 0.8786 0.8786 0.6405 0.5757
0.4939 0.3616 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78142.47920552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72354925
PAW double counting = 82453.75334357 -82057.15080608
entropy T*S EENTRO = 0.14376620
eigenvalues EBANDS = -5212.73270596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56030659 eV
energy without entropy = -846.70407279 energy(sigma->0) = -846.60822866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2064618E-02 (-0.1760469E-03)
number of electron 560.0000360 magnetization
augmentation part 41.6621339 magnetization
Broyden mixing:
rms(total) = 0.73575E-02 rms(broyden)= 0.73142E-02
rms(prec ) = 0.10313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
3.4976 2.5788 1.5445 1.5445 1.5591 0.8685 0.8685 1.0109 0.9504 0.7488
0.4729 0.4729 0.3608 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78148.82643711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74586627
PAW double counting = 82445.42537362 -82048.81780513
entropy T*S EENTRO = 0.14566458
eigenvalues EBANDS = -5206.41678540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56237121 eV
energy without entropy = -846.70803579 energy(sigma->0) = -846.61092607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3666541E-02 (-0.1951899E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6614535 magnetization
Broyden mixing:
rms(total) = 0.12555E-01 rms(broyden)= 0.12473E-01
rms(prec ) = 0.16742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
4.0582 2.5923 1.9126 1.5141 1.5141 0.8319 0.8319 1.0385 0.8649 0.8649
0.5873 0.5873 0.4598 0.3621 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78155.77502121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76633449
PAW double counting = 82448.07584595 -82051.46635565
entropy T*S EENTRO = 0.14673714
eigenvalues EBANDS = -5199.49533041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56603775 eV
energy without entropy = -846.71277488 energy(sigma->0) = -846.61495013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1485729E-02 (-0.8292594E-04)
number of electron 560.0000360 magnetization
augmentation part 41.6614621 magnetization
Broyden mixing:
rms(total) = 0.63807E-02 rms(broyden)= 0.63599E-02
rms(prec ) = 0.81272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
4.2952 2.5856 2.1934 1.4195 1.4195 1.0283 1.0283 1.0381 0.7257 0.7257
0.7365 0.7365 0.4777 0.4777 0.3616 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78158.54671922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76794305
PAW double counting = 82464.83518453 -82068.22693745
entropy T*S EENTRO = 0.14642768
eigenvalues EBANDS = -5196.72517402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56752348 eV
energy without entropy = -846.71395116 energy(sigma->0) = -846.61633270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.8678004E-03 (-0.3165852E-04)
number of electron 560.0000360 magnetization
augmentation part 41.6613894 magnetization
Broyden mixing:
rms(total) = 0.28372E-02 rms(broyden)= 0.27789E-02
rms(prec ) = 0.35549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
4.8486 2.6519 2.3420 1.5223 1.5223 1.1036 1.1036 1.0419 0.7796 0.7796
0.7732 0.7732 0.6090 0.4839 0.4839 0.3617 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78160.03021877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77180590
PAW double counting = 82476.30217863 -82079.69586125
entropy T*S EENTRO = 0.14634648
eigenvalues EBANDS = -5195.24439422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56839128 eV
energy without entropy = -846.71473776 energy(sigma->0) = -846.61717344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1008949E-02 (-0.1185720E-04)
number of electron 560.0000360 magnetization
augmentation part 41.6610424 magnetization
Broyden mixing:
rms(total) = 0.18453E-02 rms(broyden)= 0.18409E-02
rms(prec ) = 0.24135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
5.8850 2.6704 2.4243 1.5107 1.5107 1.1416 1.1416 1.0985 0.9479 0.9479
0.7553 0.7553 0.7184 0.6378 0.4824 0.4824 0.3617 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78161.59004142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77448623
PAW double counting = 82484.44915471 -82087.84520912
entropy T*S EENTRO = 0.14648840
eigenvalues EBANDS = -5193.68603097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56940023 eV
energy without entropy = -846.71588862 energy(sigma->0) = -846.61822969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.6086095E-03 (-0.4525643E-05)
number of electron 560.0000360 magnetization
augmentation part 41.6611910 magnetization
Broyden mixing:
rms(total) = 0.18338E-02 rms(broyden)= 0.18296E-02
rms(prec ) = 0.24145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
6.4582 2.8276 2.6135 1.9343 1.4255 1.4255 1.1340 1.1340 1.0938 0.7609
0.7609 0.8390 0.8390 0.7319 0.6044 0.4835 0.4835 0.3617 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78162.56628610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77405746
PAW double counting = 82487.29562171 -82090.69206730
entropy T*S EENTRO = 0.14638281
eigenvalues EBANDS = -5192.70946936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57000884 eV
energy without entropy = -846.71639165 energy(sigma->0) = -846.61880311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3489538E-03 (-0.6240001E-05)
number of electron 560.0000360 magnetization
augmentation part 41.6612189 magnetization
Broyden mixing:
rms(total) = 0.13666E-02 rms(broyden)= 0.13441E-02
rms(prec ) = 0.17131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
7.1629 2.9182 2.5361 2.5361 1.4368 1.4368 1.1375 1.1375 1.0061 1.0061
0.7473 0.7473 0.9032 0.8332 0.8332 0.5754 0.4859 0.4859 0.3617 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78162.92254531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77353738
PAW double counting = 82488.49478396 -82091.89195223
entropy T*S EENTRO = 0.14615772
eigenvalues EBANDS = -5192.35209126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57035779 eV
energy without entropy = -846.71651551 energy(sigma->0) = -846.61907703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.1488543E-03 (-0.2081849E-05)
number of electron 560.0000360 magnetization
augmentation part 41.6611931 magnetization
Broyden mixing:
rms(total) = 0.13718E-02 rms(broyden)= 0.13703E-02
rms(prec ) = 0.17565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
7.1823 2.9547 2.5275 2.5275 1.4132 1.4132 1.2070 1.2070 1.0359 1.0359
0.8999 0.8999 0.7442 0.7442 0.8315 0.6734 0.6052 0.4844 0.4844 0.3617
0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78163.18631466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77425709
PAW double counting = 82486.47788565 -82089.87498768
entropy T*S EENTRO = 0.14616391
eigenvalues EBANDS = -5192.08926290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57050664 eV
energy without entropy = -846.71667055 energy(sigma->0) = -846.61922795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2747848E-04 (-0.4761100E-06)
number of electron 560.0000360 magnetization
augmentation part 41.6611551 magnetization
Broyden mixing:
rms(total) = 0.88527E-03 rms(broyden)= 0.88462E-03
rms(prec ) = 0.11446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
7.2042 2.9942 2.4182 2.1677 2.1677 1.3691 1.3691 1.1655 0.9586 0.9586
0.9869 0.9869 0.9922 0.7551 0.7551 0.7460 0.7460 0.5782 0.4854 0.4854
0.3617 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78163.19348378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77454361
PAW double counting = 82486.18861160 -82089.58568904
entropy T*S EENTRO = 0.14616698
eigenvalues EBANDS = -5192.08243544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57053412 eV
energy without entropy = -846.71670110 energy(sigma->0) = -846.61925645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2946899E-04 (-0.4310202E-06)
number of electron 560.0000360 magnetization
augmentation part 41.6611488 magnetization
Broyden mixing:
rms(total) = 0.40506E-03 rms(broyden)= 0.40136E-03
rms(prec ) = 0.51662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
7.7550 3.5996 2.5837 2.2266 2.2266 1.4305 1.4305 1.1631 1.1631 1.0967
1.0967 0.9224 0.9224 0.7521 0.7521 0.7862 0.7862 0.7844 0.5831 0.4851
0.4851 0.3617 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78163.19974616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77459647
PAW double counting = 82486.02572665 -82089.42273607
entropy T*S EENTRO = 0.14617690
eigenvalues EBANDS = -5192.07633334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57056359 eV
energy without entropy = -846.71674049 energy(sigma->0) = -846.61928923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1940536E-04 (-0.3282186E-06)
number of electron 560.0000360 magnetization
augmentation part 41.6611428 magnetization
Broyden mixing:
rms(total) = 0.36547E-03 rms(broyden)= 0.35937E-03
rms(prec ) = 0.43644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
7.9521 3.8902 2.5387 2.3808 2.3808 1.3771 1.3771 1.2883 1.2883 0.7544
0.7544 1.0703 1.0703 0.9115 0.9115 0.9681 0.9681 0.7798 0.7798 0.5861
0.4851 0.4851 0.3617 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78163.22770152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77463402
PAW double counting = 82485.99197835 -82089.38900231
entropy T*S EENTRO = 0.14616855
eigenvalues EBANDS = -5192.04841205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57058300 eV
energy without entropy = -846.71675155 energy(sigma->0) = -846.61930585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6548486E-05 (-0.1274104E-06)
number of electron 560.0000360 magnetization
augmentation part 41.6611428 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.46458096
-Hartree energ DENC = -78163.22689816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77466446
PAW double counting = 82485.90368064 -82089.30068539
entropy T*S EENTRO = 0.14614564
eigenvalues EBANDS = -5192.04924870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57058955 eV
energy without entropy = -846.71673519 energy(sigma->0) = -846.61930476
--------------------------------------------------------------------------------------------------------
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 -90.0945 2 -90.1099 3 -90.1274 4 -89.9178 5 -89.9722
6 -90.1041 7 -90.2871 8 -90.0428 9 -90.0651 10 -89.6639
11 -89.9173 12 -90.2296 13 -90.1019 14 -90.0393 15 -90.2197
16 -90.0694 17 -90.9593 18 -89.9217 19 -90.1886 20 -90.0719
21 -90.2540 22 -90.0163 23 -89.9959 24 -90.5564 25 -89.9224
26 -90.3411 27 -90.0829 28 -91.0749 29 -90.6620 30 -90.4060
31 -90.1371 32 -75.4720 33 -76.0957 34 -75.9845 35 -76.0155
36 -76.4661 37 -75.9389 38 -75.9796 39 -75.6808 40 -75.9845
41 -76.1276 42 -76.0057 43 -75.7388 44 -75.9701 45 -76.2565
46 -75.9431 47 -76.5030 48 -75.4542 49 -75.9330 50 -75.9399
51 -75.9080 52 -76.4525 53 -76.0541 54 -75.9967 55 -76.1113
56 -75.9921 57 -76.0936 58 -76.0019 59 -76.1679 60 -75.9383
61 -75.9054 62 -76.3725 63 -75.4601 64 -76.2614 65 -75.9455
66 -76.7113 67 -76.4991 68 -76.2037 69 -75.9456 70 -76.3925
71 -76.0042 72 -76.1913 73 -75.9978 74 -76.3418 75 -76.0130
76 -76.4985 77 -76.0631 78 -76.1808 79 -75.4581 80 -75.8854
81 -75.9264 82 -76.4129 83 -76.5034 84 -75.9945 85 -75.9746
86 -76.7321 87 -76.0140 88 -76.3378 89 -76.0101 90 -76.2364
91 -75.9493 92 -76.0330 93 -75.9637 94 -75.7403 95 -76.2814
96 -76.1863 97 -76.1370 98 -76.1498 99 -75.7653 100 -75.8669
101 -75.8463 102 -38.9516 103 -40.6969 104 -38.9645 105 -40.6753
106 -38.9336 107 -40.7242 108 -38.9518 109 -40.7296 110 -40.1844
111 -40.2465 112 -40.3885 113 -39.9883 114 -39.8021 115 -40.1701
116 -40.0543 117 -40.1113
E-fermi : -2.3024 XC(G=0): -6.1311 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2058 2.00000
2 -21.6842 2.00000
3 -21.6245 2.00000
4 -21.5273 2.00000
5 -21.5058 2.00000
6 -21.3871 2.00000
7 -21.3743 2.00000
8 -21.3434 2.00000
9 -21.3127 2.00000
10 -21.2812 2.00000
11 -21.2683 2.00000
12 -21.2496 2.00000
13 -21.1792 2.00000
14 -21.1057 2.00000
15 -21.0189 2.00000
16 -20.9720 2.00000
17 -20.9197 2.00000
18 -20.9078 2.00000
19 -20.8146 2.00000
20 -20.7841 2.00000
21 -20.7686 2.00000
22 -20.7622 2.00000
23 -20.7458 2.00000
24 -20.6920 2.00000
25 -20.5817 2.00000
26 -20.5187 2.00000
27 -20.4468 2.00000
28 -20.4055 2.00000
29 -20.3440 2.00000
30 -20.3226 2.00000
31 -20.3057 2.00000
32 -20.2743 2.00000
33 -20.2423 2.00000
34 -20.1815 2.00000
35 -20.1203 2.00000
36 -20.1140 2.00000
37 -20.1104 2.00000
38 -20.0753 2.00000
39 -20.0508 2.00000
40 -20.0266 2.00000
41 -20.0185 2.00000
42 -19.9453 2.00000
43 -19.9300 2.00000
44 -19.9063 2.00000
45 -19.8780 2.00000
46 -19.8466 2.00000
47 -19.8350 2.00000
48 -19.8227 2.00000
49 -19.7988 2.00000
50 -19.7450 2.00000
51 -19.7300 2.00000
52 -19.7242 2.00000
53 -19.7027 2.00000
54 -19.6832 2.00000
55 -19.6813 2.00000
56 -19.6676 2.00000
57 -19.6636 2.00000
58 -19.6567 2.00000
59 -19.6344 2.00000
60 -19.6339 2.00000
61 -19.6258 2.00000
62 -19.6165 2.00000
63 -19.6127 2.00000
64 -19.5966 2.00000
65 -19.5821 2.00000
66 -19.5717 2.00000
67 -19.5621 2.00000
68 -19.5472 2.00000
69 -19.5428 2.00000
70 -19.4331 2.00000
71 -11.5311 2.00000
72 -11.1002 2.00000
73 -11.0195 2.00000
74 -10.7617 2.00000
75 -10.7538 2.00000
76 -10.7199 2.00000
77 -10.6954 2.00000
78 -10.6602 2.00000
79 -10.6207 2.00000
80 -10.4877 2.00000
81 -10.3330 2.00000
82 -9.9635 2.00000
83 -9.9481 2.00000
84 -9.8937 2.00000
85 -9.7781 2.00000
86 -9.7715 2.00000
87 -9.7437 2.00000
88 -9.6844 2.00000
89 -9.6727 2.00000
90 -9.5871 2.00000
91 -9.5555 2.00000
92 -9.2256 2.00000
93 -9.0087 2.00000
94 -8.8971 2.00000
95 -8.8688 2.00000
96 -8.7935 2.00000
97 -8.7393 2.00000
98 -8.7233 2.00000
99 -8.6218 2.00000
100 -8.5675 2.00000
101 -8.5304 2.00000
102 -8.4946 2.00000
103 -8.4136 2.00000
104 -8.3449 2.00000
105 -8.2986 2.00000
106 -8.2359 2.00000
107 -8.1313 2.00000
108 -8.1226 2.00000
109 -8.0317 2.00000
110 -8.0163 2.00000
111 -8.0106 2.00000
112 -7.9839 2.00000
113 -7.9023 2.00000
114 -7.8776 2.00000
115 -7.8724 2.00000
116 -7.8324 2.00000
117 -7.8137 2.00000
118 -7.7970 2.00000
119 -7.7487 2.00000
120 -7.7182 2.00000
121 -7.6947 2.00000
122 -7.6471 2.00000
123 -7.6446 2.00000
124 -7.6018 2.00000
125 -7.5546 2.00000
126 -7.5303 2.00000
127 -7.5125 2.00000
128 -7.4777 2.00000
129 -7.4678 2.00000
130 -7.4251 2.00000
131 -7.3992 2.00000
132 -7.3925 2.00000
133 -7.3381 2.00000
134 -7.3292 2.00000
135 -7.3270 2.00000
136 -7.2469 2.00000
137 -7.1900 2.00000
138 -7.1757 2.00000
139 -6.9571 2.00000
140 -6.8883 2.00000
141 -6.7324 2.00000
142 -6.3550 2.00000
143 -6.0783 2.00000
144 -5.8232 2.00000
145 -5.7356 2.00000
146 -5.6731 2.00000
147 -5.6578 2.00000
148 -5.5942 2.00000
149 -5.5035 2.00000
150 -5.4741 2.00000
151 -5.4272 2.00000
152 -5.4050 2.00000
153 -5.3837 2.00000
154 -5.3487 2.00000
155 -5.3304 2.00000
156 -5.2908 2.00000
157 -5.2739 2.00000
158 -5.2674 2.00000
159 -5.2407 2.00000
160 -5.2189 2.00000
161 -5.1969 2.00000
162 -5.1544 2.00000
163 -5.1377 2.00000
164 -5.1218 2.00000
165 -5.1040 2.00000
166 -5.0907 2.00000
167 -5.0345 2.00000
168 -4.9943 2.00000
169 -4.9570 2.00000
170 -4.9348 2.00000
171 -4.9047 2.00000
172 -4.8856 2.00000
173 -4.8705 2.00000
174 -4.8345 2.00000
175 -4.8219 2.00000
176 -4.8109 2.00000
177 -4.7858 2.00000
178 -4.7538 2.00000
179 -4.7074 2.00000
180 -4.7033 2.00000
181 -4.6682 2.00000
182 -4.6434 2.00000
183 -4.6357 2.00000
184 -4.6216 2.00000
185 -4.5795 2.00000
186 -4.5619 2.00000
187 -4.5430 2.00000
188 -4.5381 2.00000
189 -4.5334 2.00000
190 -4.5132 2.00000
191 -4.4932 2.00000
192 -4.4510 2.00000
193 -4.4311 2.00000
194 -4.4106 2.00000
195 -4.4058 2.00000
196 -4.3945 2.00000
197 -4.3507 2.00000
198 -4.3418 2.00000
199 -4.3253 2.00000
200 -4.2800 2.00000
201 -4.2496 2.00000
202 -4.2100 2.00000
203 -4.1816 2.00000
204 -4.1584 2.00000
205 -4.1436 2.00000
206 -4.1256 2.00000
207 -4.1088 2.00000
208 -4.0860 2.00000
209 -4.0652 2.00000
210 -4.0473 2.00000
211 -4.0378 2.00000
212 -4.0233 2.00000
213 -3.9812 2.00000
214 -3.9042 2.00000
215 -3.8883 2.00000
216 -3.8653 2.00000
217 -3.8390 2.00000
218 -3.8055 2.00000
219 -3.7830 2.00000
220 -3.7682 2.00000
221 -3.7558 2.00000
222 -3.7381 2.00000
223 -3.7177 2.00000
224 -3.6900 2.00000
225 -3.6567 2.00000
226 -3.6271 2.00000
227 -3.6136 2.00000
228 -3.6029 2.00000
229 -3.5940 2.00000
230 -3.5700 2.00000
231 -3.5584 2.00000
232 -3.5519 2.00000
233 -3.5400 2.00000
234 -3.4909 2.00000
235 -3.4797 2.00000
236 -3.4217 2.00000
237 -3.4184 2.00000
238 -3.4003 2.00000
239 -3.3803 2.00000
240 -3.3646 2.00000
241 -3.3582 2.00000
242 -3.3190 2.00000
243 -3.2924 2.00000
244 -3.2747 2.00000
245 -3.2464 2.00000
246 -3.2174 2.00000
247 -3.1902 2.00000
248 -3.1696 2.00000
249 -3.1567 2.00000
250 -3.1492 2.00000
251 -3.1207 2.00000
252 -3.0938 2.00000
253 -3.0751 2.00000
254 -3.0531 2.00000
255 -3.0179 2.00001
256 -3.0052 2.00001
257 -2.9944 2.00001
258 -2.9603 2.00003
259 -2.9561 2.00004
260 -2.9409 2.00006
261 -2.9300 2.00008
262 -2.9012 2.00019
263 -2.8805 2.00034
264 -2.8574 2.00062
265 -2.8504 2.00074
266 -2.8115 2.00189
267 -2.7578 2.00591
268 -2.7423 2.00796
269 -2.6930 2.01853
270 -2.6710 2.02566
271 -2.6579 2.03060
272 -2.6077 2.05289
273 -2.5490 2.07089
274 -2.5415 2.07065
275 -2.4997 2.04741
276 -2.4835 2.02469
277 -2.4538 1.95668
278 -2.4288 1.86803
279 -2.4058 1.75868
280 -2.3926 1.68437
281 2.6943 -0.00000
282 3.1135 0.00000
283 3.6563 0.00000
284 4.0539 0.00000
285 4.3703 0.00000
286 4.3886 0.00000
287 4.4691 0.00000
288 4.5840 0.00000
289 4.6642 0.00000
290 4.8495 0.00000
291 4.9916 0.00000
292 5.0775 0.00000
293 5.1069 0.00000
294 5.2599 0.00000
295 5.2986 0.00000
296 5.3509 0.00000
297 5.3940 0.00000
298 5.4505 0.00000
299 5.5061 0.00000
300 5.5592 0.00000
301 5.5761 0.00000
302 5.7325 0.00000
303 5.7806 0.00000
304 5.8211 0.00000
305 5.8787 0.00000
306 5.9553 0.00000
307 6.0141 0.00000
308 6.1260 0.00000
309 6.1473 0.00000
310 6.2291 0.00000
311 6.2394 0.00000
312 6.2808 0.00000
313 6.3231 0.00000
314 6.3759 0.00000
315 6.4185 0.00000
316 6.4382 0.00000
317 6.4705 0.00000
318 6.4984 0.00000
319 6.5474 0.00000
320 6.5674 0.00000
321 6.6108 0.00000
322 6.6168 0.00000
323 6.6416 0.00000
324 6.7066 0.00000
325 6.7321 0.00000
326 6.7783 0.00000
327 6.7944 0.00000
328 6.8189 0.00000
329 6.8580 0.00000
330 6.8890 0.00000
331 6.9180 0.00000
332 6.9437 0.00000
333 6.9583 0.00000
334 7.0032 0.00000
335 7.0207 0.00000
336 7.0719 0.00000
337 7.1023 0.00000
338 7.1218 0.00000
339 7.1323 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1872 2.00000
2 -21.7224 2.00000
3 -21.5873 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57546.73484 57700.32310-69093.78241 20.75925 282.00384 -215.44659
Hartree 67681.26342 67419.99654-56938.00103 32.30498 281.91345 -99.81002
E(xc) -2611.20774 -2609.11226 -2610.90327 0.87898 -0.08337 -0.49300
Local ************************118138.22208 -28.29874 -566.74253 274.81502
n-local -802.30466 -793.93774 -778.19389 -8.90683 -1.62464 -2.23335
augment 337.19326 330.54806 328.84071 -0.44788 0.36500 2.72098
Kinetic 10563.99720 10457.62070 10428.23596 -9.15902 4.54206 41.01694
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7870934 -24.7021008 -41.9846636 7.1307415 0.3738164 0.5699778
in kB -11.3705220 -17.7914815 -30.2391028 5.1358569 0.2692381 0.4105217
external PRESSURE = -19.8003688 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.550E-03 0.502E-03 -.248E-02
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0.730E+01 0.608E+02 -.124E+03 -.115E+02 -.764E+02 0.110E+03 0.530E+01 0.154E+02 0.123E+02 -.176E-02 -.743E-03 -.349E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.988E-03 -.398E-03 -.927E-03
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0.217E+02 0.222E+03 -.892E+03 -.281E+02 -.246E+03 0.906E+03 0.638E+01 0.240E+02 -.146E+02 0.598E-03 -.138E-03 0.345E-03
-.144E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 0.223E-03 0.122E-04 -.409E-02
0.808E+02 0.121E+03 -.992E+03 -.933E+02 -.124E+03 0.102E+04 0.125E+02 0.319E+01 -.289E+02 0.448E-03 -.336E-03 0.173E-02
0.712E+02 -.475E+02 0.905E+03 -.933E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.287E-03 -.555E-03 0.368E-02
0.449E+02 -.572E+02 -.112E+03 -.560E+02 0.694E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.485E-03 0.234E-03 -.473E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.537E-03 -.113E-03 -.213E-02
0.847E+01 0.342E+01 -.491E+03 -.931E+01 -.181E+02 0.480E+03 0.809E+00 0.146E+02 0.107E+02 -.590E-03 0.709E-03 -.204E-02
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.979E-03 0.389E-03 0.284E-02
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0.441E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 -.335E-04 0.405E-04 -.270E-03
0.472E+02 0.639E+02 -.179E+03 -.611E+02 -.771E+02 0.163E+03 0.130E+02 0.134E+02 0.176E+02 -.103E-02 0.536E-03 -.361E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.133E-02 0.874E-04 -.938E-03
0.278E+02 0.171E+02 -.389E+03 -.380E+02 -.105E+02 0.401E+03 0.102E+02 -.664E+01 -.122E+02 0.220E-03 0.308E-03 -.327E-02
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.829E-03 -.918E-06 -.386E-02
0.858E+02 -.114E+03 -.650E+03 -.106E+03 0.115E+03 0.631E+03 0.199E+02 -.850E+00 0.193E+02 0.224E-02 -.490E-03 0.658E-04
-.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 0.510E-04 0.662E-04 -.390E-02
0.280E+02 -.122E+03 -.861E+03 -.883E+00 0.987E+02 0.861E+03 -.272E+02 0.226E+02 -.126E+01 -.428E-03 0.633E-04 0.183E-02
0.868E+02 0.915E+02 -.919E+03 -.972E+02 -.949E+02 0.933E+03 0.105E+02 0.331E+01 -.137E+02 0.589E-03 -.196E-02 0.208E-02
0.143E+02 -.226E+02 -.507E+03 -.350E+02 0.491E+02 0.500E+03 0.207E+02 -.265E+02 0.690E+01 0.177E-02 -.117E-02 -.151E-02
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0.746E+02 -.145E+03 -.682E+03 -.861E+02 0.167E+03 0.656E+03 0.114E+02 -.225E+02 0.264E+02 -.178E-02 0.100E-02 -.280E-03
-.110E+03 0.109E+03 -.921E+03 0.107E+03 -.146E+03 0.933E+03 0.287E+01 0.367E+02 -.119E+02 0.791E-03 -.115E-02 0.315E-02
0.147E+03 -.137E+03 -.850E+03 -.177E+03 0.158E+03 0.833E+03 0.297E+02 -.217E+02 0.172E+02 0.873E-03 -.536E-03 0.460E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.114E-03 0.198E-03 0.312E-03
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.212E-04 -.101E-06 0.560E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.887E-04 -.389E-03 0.367E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.373E-04 0.228E-04 0.445E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.268E-03 -.598E-03 0.334E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.162E-03 -.283E-04 0.668E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.323E-03 -.702E-03 0.433E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.161E-03 0.880E-04 0.630E-03
-.273E+02 0.399E+02 -.281E+02 0.325E+02 -.432E+02 0.235E+02 -.525E+01 0.335E+01 0.465E+01 0.295E-03 -.181E-03 -.466E-03
0.454E+02 0.543E+02 -.943E+02 -.512E+02 -.590E+02 0.908E+02 0.578E+01 0.464E+01 0.341E+01 -.224E-03 0.507E-04 -.820E-04
0.490E+02 -.744E+02 -.146E+03 -.540E+02 0.809E+02 0.145E+03 0.502E+01 -.653E+01 0.558E+00 0.251E-04 0.193E-03 0.185E-03
-.255E+02 0.742E+02 -.160E+03 0.277E+02 -.819E+02 0.160E+03 -.217E+01 0.776E+01 -.278E+00 -.136E-03 -.164E-03 0.347E-03
0.243E+02 -.544E+01 -.193E+03 -.287E+02 0.296E+01 0.199E+03 0.439E+01 0.249E+01 -.631E+01 -.698E-03 -.239E-03 0.780E-03
-.755E+02 -.541E+02 -.162E+03 0.816E+02 0.596E+02 0.164E+03 -.605E+01 -.553E+01 -.125E+01 0.263E-03 0.274E-04 0.546E-03
-.558E+01 -.261E+01 -.195E+03 0.746E+01 0.169E+01 0.202E+03 -.196E+01 0.951E+00 -.767E+01 0.521E-04 -.110E-03 0.801E-03
0.358E+02 -.792E+02 -.202E+03 -.381E+02 0.850E+02 0.209E+03 0.221E+01 -.555E+01 -.628E+01 -.295E-03 0.873E-03 0.125E-02
-----------------------------------------------------------------------------------------------
-.930E+02 -.846E+02 0.475E+02 0.291E-12 0.398E-12 0.102E-11 0.930E+02 0.846E+02 -.473E+02 0.254E-02 -.859E-02 -.143E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.032115 0.041725 0.017575
3.58065 1.22216 7.20237 -0.061572 -0.053353 0.026571
2.96468 0.87560 14.27827 0.048291 -0.018695 0.053174
0.91763 3.88766 3.51309 -0.025918 -0.007755 0.092345
0.84938 3.73618 10.84339 -0.151747 0.289146 -0.590066
3.36384 3.62790 5.36278 0.017694 0.007497 0.072192
3.32213 3.42685 12.59177 -0.013472 -0.079618 -0.035711
1.19462 6.16473 8.95528 -0.040142 -0.137243 0.103715
3.63807 6.09720 7.19090 0.019131 0.016500 0.107746
3.08964 5.83490 14.38634 0.157423 -0.026685 0.469600
1.04515 8.74535 3.44062 0.020187 -0.006810 0.099018
0.79931 8.55019 10.86674 0.230292 -0.073712 -0.085551
3.44327 8.50887 5.35962 -0.006943 -0.041262 0.102938
3.30647 8.19878 12.62128 -0.011239 0.158320 -0.103630
6.02722 1.70194 9.06670 0.056125 -0.090944 -0.225660
8.41137 0.97806 7.22696 0.071871 0.002851 0.006561
7.91317 1.19482 14.45121 -0.079144 -0.026236 0.040781
5.75312 3.60997 3.48643 0.013135 0.016132 0.091716
5.78579 4.15253 10.80634 -0.180669 0.867164 -0.305335
8.19149 3.40094 5.38287 0.024931 0.007379 0.093105
8.10338 3.44802 12.56198 -0.012793 0.024744 -0.005929
6.09912 6.62892 9.02959 -0.058456 -0.057430 0.113286
8.47371 5.90592 7.15372 -0.000933 0.033633 0.082997
7.93427 6.40734 15.30418 -0.047757 0.078519 0.039371
5.82431 8.48726 3.46446 -0.001423 0.014498 0.091806
5.68854 9.02657 10.85883 0.380018 -0.655286 0.565081
8.28989 8.29991 5.31138 0.007005 -0.007366 0.134198
8.13159 8.34404 12.77534 -0.036932 0.072113 -0.018461
9.39509 3.78989 15.24142 0.017157 -0.031009 -0.049818
5.29766 2.12943 15.30820 0.008110 -0.053935 -0.058396
6.09564 4.70850 16.90883 -0.333372 0.342639 0.337626
0.63546 0.18203 2.42785 -0.013178 -0.007213 -0.032771
0.73207 0.31376 10.27931 -0.122313 0.004562 -0.075754
2.87554 2.37976 6.29488 -0.005736 0.043095 -0.022644
2.99442 1.84767 12.96158 -0.018123 0.049220 -0.081534
1.44258 2.65182 2.52740 0.007023 0.005550 -0.043472
1.45982 2.72874 9.72879 -0.026858 -0.078130 -0.030276
4.01271 4.80434 6.28263 0.008069 -0.109392 -0.059738
3.44912 4.31324 13.95832 -0.039688 0.059505 -0.037089
4.47080 3.04400 4.31939 0.058696 -0.023245 -0.053466
4.30768 3.68722 11.26732 -0.522597 -0.640692 1.394833
2.10813 4.27747 4.56105 -0.070944 0.018792 -0.057438
1.86534 3.95641 12.05785 0.013907 0.012164 0.016502
2.54297 0.71836 8.35384 0.042375 -0.001366 -0.026182
1.47160 0.73526 14.91833 -0.044468 0.022676 0.045155
0.07447 1.44374 7.88135 -0.021495 0.025628 -0.038941
8.72651 2.26032 15.41013 0.032535 0.036656 0.029279
0.43282 5.10407 2.57692 0.003118 -0.001472 -0.021158
0.62879 5.16990 10.11027 -0.211731 0.094397 -0.302480
2.94232 7.26556 6.29074 -0.022561 0.084008 -0.068523
3.64642 6.71168 13.12777 -0.018024 -0.047716 -0.108822
1.55355 7.46494 2.50534 0.000764 -0.013301 -0.035145
1.34154 7.61766 9.66182 -0.034422 0.083386 0.048883
4.04763 9.70253 6.29233 0.017830 -0.063448 -0.045004
3.62420 9.19644 13.86729 0.000939 -0.010349 -0.011666
4.58206 7.92083 4.35471 0.064771 0.006890 -0.045402
4.22387 8.51366 11.33720 0.396513 0.259645 -0.485686
2.21342 9.14452 4.50882 -0.070483 0.020270 -0.057891
1.75883 8.45582 12.17850 0.029698 0.005925 0.045117
2.63791 5.65983 8.40368 0.024542 0.019839 -0.053288
0.21787 6.29261 7.66720 0.002857 0.043082 -0.052106
9.07873 5.31042 15.86635 0.077067 0.021637 0.044095
5.37499 9.65934 2.45523 0.031775 -0.019990 -0.030228
5.54627 0.81586 10.35004 0.084136 -0.050930 0.244112
7.90330 1.93310 6.01566 -0.023952 0.065253 -0.032002
7.60976 1.95282 13.02436 -0.010404 0.017471 -0.009948
6.27660 2.34148 2.54339 -0.003302 -0.009163 -0.036638
6.35765 3.19769 9.61702 0.056461 -0.043727 0.197230
8.50401 4.36893 6.64983 -0.004436 -0.109849 -0.088764
8.90943 4.19436 13.73577 0.002022 -0.005936 0.007184
9.43985 3.24281 4.36181 0.097064 -0.018047 -0.077861
9.16057 3.21527 11.41894 1.149089 -0.284573 -1.780690
6.91752 3.98328 4.56456 -0.073803 0.020944 -0.055482
6.81725 4.26185 12.06022 0.010544 -0.003615 0.000076
7.33201 0.98390 8.43668 -0.103113 0.031819 0.065220
6.50473 0.96363 15.27789 0.000576 0.041937 0.001418
4.89063 1.84584 7.92346 0.038904 0.016912 0.051596
3.84565 1.43819 15.54362 -0.029470 0.017527 -0.009298
5.33828 4.79881 2.48351 0.015883 0.009543 -0.050000
5.66636 5.67604 10.26968 -0.179245 0.022484 -0.308983
7.98832 6.81285 5.89714 -0.019980 0.073855 -0.067601
8.01985 7.00694 13.75119 -0.027858 -0.027641 0.056091
6.31671 7.20436 2.52549 0.007875 -0.000205 -0.031368
6.25662 8.12866 9.63391 -0.010703 0.114194 -0.054153
8.60621 9.23844 6.60336 0.004609 -0.078098 -0.064913
8.61883 9.53829 13.90795 -0.026731 -0.015800 0.012423
9.53717 8.16664 4.29089 0.095625 -0.003707 -0.075798
9.06503 8.10797 11.39279 -0.871837 0.195683 1.888680
7.01990 8.89665 4.49628 -0.083496 0.053275 -0.078823
6.69579 8.85577 12.17244 -0.002276 -0.003336 -0.008934
7.50172 6.09504 8.43550 -0.001538 -0.016700 -0.025310
6.54063 5.58670 15.58122 0.123696 -0.004175 -0.078763
5.00684 6.67406 7.83667 -0.031187 0.014990 -0.080745
3.89360 6.02877 15.80066 -0.114267 -0.288925 -0.712618
5.45821 3.29253 16.41049 0.070081 -0.120101 0.009143
5.30192 2.70745 13.76256 0.018987 0.000039 0.031471
8.10961 7.62853 16.38923 0.011411 0.036956 -0.038830
1.17859 3.55971 15.73928 -0.023135 -0.004816 -0.013869
1.54407 6.34030 14.56559 -0.054205 0.007658 -0.049458
7.38912 4.22952 17.82237 0.105647 -0.031806 -0.002779
5.10792 5.56967 17.93965 0.415514 -0.327798 0.298228
0.94317 1.12583 2.52410 -0.000834 -0.004982 0.006058
1.88421 2.93589 1.71068 0.006977 -0.012091 0.020208
0.87289 5.99837 2.57787 -0.000394 -0.007644 0.011496
1.98471 7.71363 1.67129 0.001222 -0.009589 0.034862
5.71013 0.85173 2.54231 0.001269 -0.014011 -0.011678
6.65283 2.60701 1.68821 0.001962 -0.006388 0.025798
5.71277 5.72099 2.54868 0.005657 -0.006130 0.008854
6.70632 7.45709 1.67235 0.007841 -0.011879 0.031321
5.97966 2.26875 13.19932 -0.032035 0.017276 0.025798
0.79352 0.17945 14.48715 -0.033483 -0.022936 -0.019771
7.50592 8.38604 16.29599 0.039236 -0.015788 0.032355
1.42202 2.60862 15.75900 -0.008709 0.051709 -0.002582
1.03349 6.02235 15.33699 -0.004028 0.010047 -0.015244
8.08018 4.89921 17.95815 0.045558 -0.029903 0.008941
5.37359 5.43427 18.87487 -0.082091 0.038848 -0.433570
3.62350 6.65673 16.47556 -0.107939 0.225736 0.237907
-----------------------------------------------------------------------------------
total drift: -0.013075 -0.040031 0.019333
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5705895455 eV
energy without entropy= -846.7167351903 energy(sigma->0) = -846.61930476
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.505 2.123
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.146
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.472 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.988 0.503 2.121
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.530 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.457 2.007
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.598 0.888 0.429 1.916
29 0.622 0.950 0.468 2.039
30 0.625 0.972 0.492 2.089
31 0.621 0.948 0.467 2.037
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.977 0.006 4.218
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 1.238 2.995 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.993 0.007 4.239
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.952 0.006 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
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 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.950 0.007 4.198
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.974 0.010 4.225
95 1.229 3.002 0.005 4.235
96 1.247 2.976 0.011 4.234
97 1.244 2.953 0.011 4.207
98 1.247 2.954 0.011 4.212
99 1.244 2.959 0.010 4.214
100 1.245 2.952 0.011 4.208
101 1.249 2.934 0.011 4.193
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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.147 0.006 0.000 0.153
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.152 0.005 0.000 0.158
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.15 239.28 16.10 363.53
total amount of memory used by VASP MPI-rank0 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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): 1084.724
User time (sec): 874.473
System time (sec): 210.250
Elapsed time (sec): 1085.193
Maximum memory used (kb): 948728.
Average memory used (kb): N/A
Minor page faults: 344345
Major page faults: 0
Voluntary context switches: 25427