./iterations/neb0_image09_iter62_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 17:02:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.340 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.599 0.614- 94 1.62 39 1.62 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 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 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.64 101 1.65 92 1.66 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 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 0.372 0.688 0.559- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.869 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 0.933 0.546 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.201 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 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 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 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 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.618 0.673- 117 0.97 10 1.62
95 0.562 0.337 0.701- 30 1.61 31 1.64
96 0.543 0.278 0.588- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.157 0.650 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.66
101 0.524 0.570 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.233 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.105 0.619 0.655- 99 0.98
115 0.830 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.371 0.681 0.703- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303797690 0.089932700 0.609509630
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340492660 0.350959690 0.537219470
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316057320 0.598731310 0.613866220
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338907150 0.842214010 0.538539270
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811372400 0.123145000 0.617150060
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831587180 0.354076940 0.536232590
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814777870 0.658561280 0.653590320
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834150210 0.856610290 0.545393640
0.964036800 0.389499250 0.650574810
0.543195540 0.218910070 0.653468110
0.625112120 0.484229590 0.722260930
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306387850 0.189191940 0.552945670
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352907530 0.442764210 0.595325610
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191325660 0.406135140 0.514582830
0.260968990 0.073721060 0.356579720
0.150412210 0.075353510 0.636865090
0.007642540 0.148162020 0.336411780
0.895809510 0.232431110 0.657920530
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.371865400 0.688279860 0.559402800
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372052590 0.944128530 0.591876840
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180095900 0.869004340 0.519960130
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932869250 0.545970090 0.677341950
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780470060 0.200898580 0.556153960
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914354320 0.430697900 0.586295470
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699674640 0.437522960 0.514748200
0.752439570 0.100971920 0.360115750
0.667038070 0.099637680 0.652375490
0.501895550 0.189427200 0.338209490
0.393620580 0.148752910 0.663410550
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822082990 0.719616370 0.587256140
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883115110 0.978995580 0.593968700
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687012210 0.908924190 0.519548090
0.769855280 0.625497020 0.360065400
0.672359850 0.573359190 0.665233140
0.513820880 0.684917630 0.334504850
0.399307350 0.618485780 0.673056390
0.562136980 0.337228730 0.700862010
0.543427530 0.278338750 0.587566400
0.833618470 0.784155410 0.699627440
0.120963990 0.366236490 0.671673220
0.157013300 0.650495370 0.621237410
0.759022810 0.434803620 0.760850640
0.524168400 0.569668500 0.766239940
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
0.612936080 0.233267220 0.563587590
0.080922720 0.018211580 0.618332030
0.771111300 0.861451790 0.696142500
0.146013930 0.268810770 0.672701710
0.105468990 0.618573640 0.654534520
0.830105990 0.503103220 0.766746450
0.551999920 0.557953270 0.805586880
0.371351940 0.681369890 0.703262020
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
0.30379769 0.08993270 0.60950963
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34049266 0.35095969 0.53721947
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31605732 0.59873131 0.61386622
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33890715 0.84221401 0.53853927
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81137240 0.12314500 0.61715006
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83158718 0.35407694 0.53623259
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81477787 0.65856128 0.65359032
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83415021 0.85661029 0.54539364
0.96403680 0.38949925 0.65057481
0.54319554 0.21891007 0.65346811
0.62511212 0.48422959 0.72226093
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30638785 0.18919194 0.55294567
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35290753 0.44276421 0.59532561
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19132566 0.40613514 0.51458283
0.26096899 0.07372106 0.35657972
0.15041221 0.07535351 0.63686509
0.00764254 0.14816202 0.33641178
0.89580951 0.23243111 0.65792053
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37186540 0.68827986 0.55940280
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37205259 0.94412853 0.59187684
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18009590 0.86900434 0.51996013
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93286925 0.54597009 0.67734195
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78047006 0.20089858 0.55615396
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91435432 0.43069790 0.58629547
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69967464 0.43752296 0.51474820
0.75243957 0.10097192 0.36011575
0.66703807 0.09963768 0.65237549
0.50189555 0.18942720 0.33820949
0.39362058 0.14875291 0.66341055
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82208299 0.71961637 0.58725614
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88311511 0.97899558 0.59396870
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68701221 0.90892419 0.51954809
0.76985528 0.62549702 0.36006540
0.67235985 0.57335919 0.66523314
0.51382088 0.68491763 0.33450485
0.39930735 0.61848578 0.67305639
0.56213698 0.33722873 0.70086201
0.54342753 0.27833875 0.58756640
0.83361847 0.78415541 0.69962744
0.12096399 0.36623649 0.67167322
0.15701330 0.65049537 0.62123741
0.75902281 0.43480362 0.76085064
0.52416840 0.56966850 0.76623994
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
0.61293608 0.23326722 0.56358759
0.08092272 0.01821158 0.61833203
0.77111130 0.86145179 0.69614250
0.14601393 0.26881077 0.67270171
0.10546899 0.61857364 0.65453452
0.83010599 0.50310322 0.76674645
0.55199992 0.55795327 0.80558688
0.37135194 0.68136989 0.70326202
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96030191 0.87633301 14.27939657
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31786944 3.41986353 12.58580583
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07976366 5.83422948 14.38146136
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30241972 8.20680282 12.61672568
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90627230 1.19996429 14.45839412
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10325159 3.45023901 12.56268552
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93945629 6.41723185 15.31210487
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12822657 8.34708478 12.77730767
9.39388307 3.79540533 15.24145846
5.29307116 2.13312977 15.30924177
6.09129253 4.71848808 16.92089794
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98554125 1.84354680 12.95423421
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43884390 4.31443615 13.94709789
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86433846 3.95751077 12.05548187
2.54296535 0.71836160 8.35383557
1.46566471 0.73426871 14.92027153
0.07447136 1.44373813 7.88134753
8.72905452 2.26488311 15.41355164
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.62357545 6.70681921 13.10550979
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62539949 9.19989052 13.86630121
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75491208 8.46785637 12.18145954
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09017649 5.32010727 15.86855046
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60515002 1.95762005 13.02939701
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90976109 4.19685816 13.73554266
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81785359 4.26336373 12.05935611
7.33201195 0.98390270 8.43667655
6.49983241 0.97090144 15.28364422
4.89063085 1.84583925 7.92346370
3.83556489 1.44949596 15.54217007
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01063972 7.01217219 13.75804893
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60535623 9.53964621 13.91530863
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69446682 8.85684816 12.17180640
7.50171620 6.09504312 8.43549697
6.55168953 5.58699542 15.58486913
5.00683508 6.67405656 7.83667258
3.89097860 6.02672336 15.76814973
5.47764262 3.28606466 16.41957089
5.29533175 2.71222185 13.76531760
8.12304513 7.64106124 16.39064778
1.17871183 3.56872555 15.73574526
1.52998784 6.33863504 14.55415125
7.39616115 4.23686561 17.82496532
5.10766462 5.55103216 17.95122412
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
5.97264530 2.27303044 13.20354971
0.78853688 0.17745946 14.48608493
7.51395526 8.39426191 16.30900372
1.42280646 2.61937816 15.75984040
1.02772359 6.02757949 15.33422528
8.08881840 4.90239877 17.96309047
5.37886386 5.43687521 18.87303164
3.61857214 6.63948625 16.47579756
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236423E+04 (-0.2386308E+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 = 46156.53461423
-Hartree energ DENC = -76262.30745324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91193481
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01277790
eigenvalues EBANDS = -1930.78896534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.42282478 eV
energy without entropy = 4236.41004687 energy(sigma->0) = 4236.41856547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664208E+04 (-0.4564127E+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 = 46156.53461423
-Hartree energ DENC = -76262.30745324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91193481
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01019178
eigenvalues EBANDS = -6594.99470660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.78550261 eV
energy without entropy = -427.79569439 energy(sigma->0) = -427.78889987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151522E+03 (-0.5129829E+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 = 46156.53461423
-Hartree energ DENC = -76262.30745324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91193481
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18695505
eigenvalues EBANDS = -7110.32365163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93768437 eV
energy without entropy = -943.12463942 energy(sigma->0) = -943.00000272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229659E+02 (-0.1225146E+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 = 46156.53461423
-Hartree energ DENC = -76262.30745324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91193481
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19096861
eigenvalues EBANDS = -7122.62425753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23427671 eV
energy without entropy = -955.42524532 energy(sigma->0) = -955.29793291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4042740E+00 (-0.4037388E+00)
number of electron 560.0000429 magnetization
augmentation part 51.8787656 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -76262.30745324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91193481
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19078403
eigenvalues EBANDS = -7123.02834700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63855076 eV
energy without entropy = -955.82933479 energy(sigma->0) = -955.70214544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079907E+03 (-0.4714549E+02)
number of electron 560.0000359 magnetization
augmentation part 42.2393550 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -77587.30395683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76320284
PAW double counting = 45905.95689524 -45509.32175450
entropy T*S EENTRO = 0.06590203
eigenvalues EBANDS = -5750.05992537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64785138 eV
energy without entropy = -847.71375340 energy(sigma->0) = -847.66981872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.5685085E+00 (-0.1468117E+01)
number of electron 560.0000357 magnetization
augmentation part 41.5580023 magnetization
Broyden mixing:
rms(total) = 0.14762E+01 rms(broyden)= 0.14760E+01
rms(prec ) = 0.15065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
1.2842 1.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -77806.56515317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90765684
PAW double counting = 65529.36544319 -65132.40847255
entropy T*S EENTRO = 0.10661089
eigenvalues EBANDS = -5541.73721331
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07934288 eV
energy without entropy = -847.18595377 energy(sigma->0) = -847.11487984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.3439295E+00 (-0.1712776E+00)
number of electron 560.0000360 magnetization
augmentation part 41.7719813 magnetization
Broyden mixing:
rms(total) = 0.60523E+00 rms(broyden)= 0.60515E+00
rms(prec ) = 0.62383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
1.0733 1.0733 2.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -77922.23525007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95522586
PAW double counting = 75861.50436159 -75464.58016286
entropy T*S EENTRO = 0.05276950
eigenvalues EBANDS = -5429.68414263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73541338 eV
energy without entropy = -846.78818288 energy(sigma->0) = -846.75300322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.9688321E-01 (-0.6625576E-01)
number of electron 560.0000361 magnetization
augmentation part 41.7020154 magnetization
Broyden mixing:
rms(total) = 0.13776E+00 rms(broyden)= 0.13759E+00
rms(prec ) = 0.15257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
2.4659 1.1421 1.1421 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78041.43150317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20870544
PAW double counting = 83018.30975467 -82621.94591322
entropy T*S EENTRO = 0.08137481
eigenvalues EBANDS = -5315.11273393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63853017 eV
energy without entropy = -846.71990498 energy(sigma->0) = -846.66565511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.1962791E-01 (-0.1768860E-01)
number of electron 560.0000360 magnetization
augmentation part 41.6679405 magnetization
Broyden mixing:
rms(total) = 0.14617E+00 rms(broyden)= 0.14555E+00
rms(prec ) = 0.16949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
2.4815 1.2940 1.0469 0.9057 0.4327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78070.40596991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13373370
PAW double counting = 83191.80230669 -82795.44264715
entropy T*S EENTRO = 0.12793394
eigenvalues EBANDS = -5287.08604474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61890226 eV
energy without entropy = -846.74683620 energy(sigma->0) = -846.66154691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.1797810E-01 (-0.8204703E-02)
number of electron 560.0000359 magnetization
augmentation part 41.6634892 magnetization
Broyden mixing:
rms(total) = 0.12064E+00 rms(broyden)= 0.11985E+00
rms(prec ) = 0.13619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
2.5389 1.2021 1.1108 0.8553 0.8553 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78078.19217003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25232486
PAW double counting = 83087.98961015 -82691.59867741
entropy T*S EENTRO = 0.13452586
eigenvalues EBANDS = -5279.43832281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60092416 eV
energy without entropy = -846.73545002 energy(sigma->0) = -846.64576612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2860806E-02 (-0.1097743E-01)
number of electron 560.0000360 magnetization
augmentation part 41.6698251 magnetization
Broyden mixing:
rms(total) = 0.80637E-01 rms(broyden)= 0.80045E-01
rms(prec ) = 0.10215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
2.5527 1.7019 1.0114 1.0114 1.0199 0.3626 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78088.17668576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36511934
PAW double counting = 83113.41394819 -82716.99533840
entropy T*S EENTRO = 0.12888735
eigenvalues EBANDS = -5269.59150092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60378497 eV
energy without entropy = -846.73267232 energy(sigma->0) = -846.64674742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1853400E-01 (-0.9525404E-02)
number of electron 560.0000359 magnetization
augmentation part 41.6706953 magnetization
Broyden mixing:
rms(total) = 0.66400E-01 rms(broyden)= 0.65877E-01
rms(prec ) = 0.79602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0512
2.5713 1.5576 1.0740 1.0740 1.0592 0.4009 0.4009 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78100.93475634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51076856
PAW double counting = 82801.23510756 -82404.74956329
entropy T*S EENTRO = 0.14093615
eigenvalues EBANDS = -5257.03952884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58525097 eV
energy without entropy = -846.72618712 energy(sigma->0) = -846.63222969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.3972995E-02 (-0.2726945E-02)
number of electron 560.0000359 magnetization
augmentation part 41.6675045 magnetization
Broyden mixing:
rms(total) = 0.36758E-01 rms(broyden)= 0.36432E-01
rms(prec ) = 0.50310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
2.5094 2.2807 1.0134 1.0134 0.9406 0.9406 0.4125 0.4125 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78107.32569582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56283607
PAW double counting = 82775.29135166 -82378.79460714
entropy T*S EENTRO = 0.14395666
eigenvalues EBANDS = -5250.71090464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58127798 eV
energy without entropy = -846.72523464 energy(sigma->0) = -846.62926353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.4826759E-03 (-0.3271622E-02)
number of electron 560.0000359 magnetization
augmentation part 41.6667349 magnetization
Broyden mixing:
rms(total) = 0.52428E-01 rms(broyden)= 0.52021E-01
rms(prec ) = 0.69714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
2.4935 2.4935 1.0542 1.0542 1.0432 1.0432 0.5776 0.5776 0.4009 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78121.49812893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66232677
PAW double counting = 82534.81955780 -82138.27149819
entropy T*S EENTRO = 0.14775060
eigenvalues EBANDS = -5236.69258857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58079530 eV
energy without entropy = -846.72854590 energy(sigma->0) = -846.63004550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4006507E-02 (-0.1342726E-02)
number of electron 560.0000359 magnetization
augmentation part 41.6642812 magnetization
Broyden mixing:
rms(total) = 0.19066E-01 rms(broyden)= 0.18794E-01
rms(prec ) = 0.26347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
2.6049 2.3942 1.2542 1.2542 1.0283 1.0283 0.6263 0.6068 0.6068 0.4263
0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78131.88511218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72349534
PAW double counting = 82478.51537639 -82081.94928036
entropy T*S EENTRO = 0.14781778
eigenvalues EBANDS = -5226.38087100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57678879 eV
energy without entropy = -846.72460657 energy(sigma->0) = -846.62606138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1714184E-02 (-0.5351134E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6660064 magnetization
Broyden mixing:
rms(total) = 0.16115E-01 rms(broyden)= 0.15961E-01
rms(prec ) = 0.22156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
2.7806 2.5128 1.1612 1.1612 1.1047 1.1047 0.6742 0.6742 0.6733 0.5983
0.4127 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78141.51326850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74660414
PAW double counting = 82481.39510872 -82084.81494484
entropy T*S EENTRO = 0.14926294
eigenvalues EBANDS = -5216.79305065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57850298 eV
energy without entropy = -846.72776592 energy(sigma->0) = -846.62825729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1408985E-02 (-0.2479226E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6666862 magnetization
Broyden mixing:
rms(total) = 0.91837E-02 rms(broyden)= 0.91156E-02
rms(prec ) = 0.14016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
3.2118 2.5626 1.3597 1.3597 1.1942 1.1865 0.6979 0.6979 0.7325 0.6003
0.6003 0.4146 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78148.07921484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77095578
PAW double counting = 82458.40400204 -82061.81463897
entropy T*S EENTRO = 0.15106869
eigenvalues EBANDS = -5210.26386988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57991196 eV
energy without entropy = -846.73098065 energy(sigma->0) = -846.63026819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3925600E-02 (-0.2263936E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6663006 magnetization
Broyden mixing:
rms(total) = 0.13898E-01 rms(broyden)= 0.13863E-01
rms(prec ) = 0.18248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
3.7029 2.5694 1.9829 1.1348 1.1348 1.0478 0.8762 0.8762 0.7280 0.7280
0.5294 0.5294 0.4114 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78157.05495564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79946510
PAW double counting = 82460.88350769 -82064.28889540
entropy T*S EENTRO = 0.15160798
eigenvalues EBANDS = -5201.32635252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58383756 eV
energy without entropy = -846.73544554 energy(sigma->0) = -846.63437355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.2177124E-02 (-0.1161949E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6660638 magnetization
Broyden mixing:
rms(total) = 0.56540E-02 rms(broyden)= 0.55627E-02
rms(prec ) = 0.69750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
4.0093 2.5981 1.9656 1.2170 1.2170 1.0536 0.9477 0.9477 0.7463 0.7463
0.5510 0.5510 0.5598 0.4121 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78161.80396322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80866730
PAW double counting = 82492.62464776 -82096.03227094
entropy T*S EENTRO = 0.15166360
eigenvalues EBANDS = -5196.58654442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58601468 eV
energy without entropy = -846.73767828 energy(sigma->0) = -846.63656922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1499348E-02 (-0.4409256E-04)
number of electron 560.0000359 magnetization
augmentation part 41.6654918 magnetization
Broyden mixing:
rms(total) = 0.56467E-02 rms(broyden)= 0.56394E-02
rms(prec ) = 0.74163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
4.3964 2.6235 2.1434 1.2649 1.2649 1.0880 1.0880 1.1182 0.7313 0.7313
0.6603 0.6603 0.5299 0.5299 0.4115 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78164.28727033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81735153
PAW double counting = 82500.16378130 -82103.57371994
entropy T*S EENTRO = 0.15198178
eigenvalues EBANDS = -5194.11142359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58751403 eV
energy without entropy = -846.73949581 energy(sigma->0) = -846.63817463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1618478E-02 (-0.3066762E-04)
number of electron 560.0000359 magnetization
augmentation part 41.6648432 magnetization
Broyden mixing:
rms(total) = 0.25717E-02 rms(broyden)= 0.25266E-02
rms(prec ) = 0.32835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
5.4127 2.6751 2.4467 1.4797 1.1691 1.1691 1.0226 1.0226 0.9260 0.9260
0.7157 0.7157 0.5399 0.5399 0.2508 0.4120 0.5102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78166.53964311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82146089
PAW double counting = 82518.43527698 -82121.84971432
entropy T*S EENTRO = 0.15187628
eigenvalues EBANDS = -5191.86017445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58913251 eV
energy without entropy = -846.74100879 energy(sigma->0) = -846.63975794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.9424146E-03 (-0.9083803E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6648655 magnetization
Broyden mixing:
rms(total) = 0.18583E-02 rms(broyden)= 0.18540E-02
rms(prec ) = 0.22414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
6.0363 2.7231 2.5267 1.4718 1.4718 1.0045 1.0045 1.1099 1.1099 0.7109
0.7109 0.8218 0.8218 0.2508 0.4120 0.5404 0.5404 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78168.05546412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82164823
PAW double counting = 82526.04109301 -82129.45689196
entropy T*S EENTRO = 0.15186923
eigenvalues EBANDS = -5190.34411454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59007493 eV
energy without entropy = -846.74194415 energy(sigma->0) = -846.64069800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.3739621E-03 (-0.4143375E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6650593 magnetization
Broyden mixing:
rms(total) = 0.15383E-02 rms(broyden)= 0.15366E-02
rms(prec ) = 0.19481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
6.8626 2.9709 2.5386 1.9886 1.2906 1.2906 0.9998 0.9998 0.9972 0.8913
0.8913 0.6978 0.6978 0.2508 0.7657 0.4120 0.5380 0.5380 0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78168.46277976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81999115
PAW double counting = 82526.20127596 -82129.61730388
entropy T*S EENTRO = 0.15184586
eigenvalues EBANDS = -5189.93526344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59044889 eV
energy without entropy = -846.74229475 energy(sigma->0) = -846.64106418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3292733E-03 (-0.1432206E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6650655 magnetization
Broyden mixing:
rms(total) = 0.81948E-03 rms(broyden)= 0.81679E-03
rms(prec ) = 0.10050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
7.5081 3.0032 2.4277 2.4277 1.2658 1.2658 0.9910 0.9910 1.0434 1.0434
0.7154 0.7154 0.8867 0.8182 0.8182 0.2508 0.4121 0.5351 0.5351 0.5053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78168.83109730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81910067
PAW double counting = 82524.57746571 -82127.99393709
entropy T*S EENTRO = 0.15181896
eigenvalues EBANDS = -5189.56591435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59077816 eV
energy without entropy = -846.74259712 energy(sigma->0) = -846.64138448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1098017E-03 (-0.1097186E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6650361 magnetization
Broyden mixing:
rms(total) = 0.67329E-03 rms(broyden)= 0.66769E-03
rms(prec ) = 0.80144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
7.4816 3.1291 2.4676 2.3246 1.6024 1.0646 1.0646 1.0625 1.0625 1.0848
1.0848 0.7108 0.7108 0.7944 0.7944 0.2508 0.4121 0.5357 0.5357 0.6025
0.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78168.95246595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81939901
PAW double counting = 82522.76877234 -82126.18506692
entropy T*S EENTRO = 0.15177868
eigenvalues EBANDS = -5189.44509035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59088796 eV
energy without entropy = -846.74266664 energy(sigma->0) = -846.64148085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5949312E-04 (-0.6095355E-06)
number of electron 560.0000359 magnetization
augmentation part 41.6650315 magnetization
Broyden mixing:
rms(total) = 0.36331E-03 rms(broyden)= 0.35913E-03
rms(prec ) = 0.50480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
7.8007 3.7241 2.5997 2.3574 2.1253 1.2529 1.2529 1.0522 1.0522 1.0577
1.0577 0.8175 0.8175 0.7177 0.7177 0.8084 0.2508 0.6793 0.4121 0.5358
0.5358 0.5053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78168.93107514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81926733
PAW double counting = 82522.48513301 -82125.90134194
entropy T*S EENTRO = 0.15171279
eigenvalues EBANDS = -5189.46642872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59094746 eV
energy without entropy = -846.74266024 energy(sigma->0) = -846.64151838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3807692E-04 (-0.4931291E-06)
number of electron 560.0000359 magnetization
augmentation part 41.6650242 magnetization
Broyden mixing:
rms(total) = 0.28269E-03 rms(broyden)= 0.28181E-03
rms(prec ) = 0.31596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
7.8411 4.0855 2.7249 2.5122 2.0777 1.2661 1.2661 1.0973 1.0973 0.9881
0.9881 1.0113 1.0113 0.7119 0.7119 0.7864 0.7864 0.2508 0.6502 0.5357
0.5357 0.4121 0.5055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78168.95751488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81947004
PAW double counting = 82521.93326983 -82125.34934935
entropy T*S EENTRO = 0.15169344
eigenvalues EBANDS = -5189.44033984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59098553 eV
energy without entropy = -846.74267898 energy(sigma->0) = -846.64155001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7203649E-05 (-0.1475729E-06)
number of electron 560.0000359 magnetization
augmentation part 41.6650242 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.53461423
-Hartree energ DENC = -78168.94310370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81938219
PAW double counting = 82521.65200435 -82125.06799758
entropy T*S EENTRO = 0.15166556
eigenvalues EBANDS = -5189.45472878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59099274 eV
energy without entropy = -846.74265829 energy(sigma->0) = -846.64154792
--------------------------------------------------------------------------------------------------------
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 -90.0929 2 -90.1099 3 -90.1423 4 -89.9233 5 -89.9637
6 -90.1067 7 -90.2663 8 -90.0464 9 -90.0646 10 -89.6110
11 -89.9227 12 -90.2139 13 -90.1042 14 -90.0008 15 -90.2137
16 -90.0719 17 -90.9451 18 -89.9271 19 -90.1777 20 -90.0769
21 -90.2390 22 -90.0081 23 -89.9998 24 -90.5205 25 -89.9279
26 -90.3280 27 -90.0880 28 -91.0622 29 -90.6317 30 -90.3976
31 -90.1411 32 -75.4775 33 -76.0806 34 -75.9858 35 -76.0287
36 -76.4720 37 -75.9466 38 -75.9805 39 -75.6437 40 -75.9888
41 -76.1196 42 -76.0102 43 -75.7427 44 -75.9713 45 -76.2445
46 -75.9475 47 -76.4736 48 -75.4602 49 -75.9342 50 -75.9400
51 -75.8026 52 -76.4588 53 -76.0615 54 -75.9973 55 -76.1169
56 -75.9963 57 -76.0846 58 -76.0061 59 -76.1504 60 -75.9406
61 -75.9143 62 -76.3206 63 -75.4666 64 -76.2514 65 -75.9493
66 -76.6912 67 -76.5052 68 -76.1946 69 -75.9519 70 -76.3729
71 -76.0100 72 -76.1834 73 -76.0031 74 -76.3277 75 -76.0105
76 -76.5031 77 -76.0600 78 -76.1996 79 -75.4649 80 -75.8692
81 -75.9312 82 -76.3733 83 -76.5101 84 -75.9828 85 -75.9802
86 -76.7030 87 -76.0198 88 -76.3149 89 -76.0158 90 -76.2262
91 -75.9480 92 -75.9954 93 -75.9586 94 -75.7899 95 -76.2258
96 -76.2004 97 -76.1432 98 -76.1267 99 -75.7326 100 -75.7593
101 -75.9915 102 -38.9573 103 -40.7029 104 -38.9705 105 -40.6818
106 -38.9397 107 -40.7303 108 -38.9581 109 -40.7364 110 -40.1996
111 -40.2173 112 -40.4087 113 -39.9882 114 -39.7555 115 -40.1027
116 -40.3559 117 -39.9992
E-fermi : -2.3077 XC(G=0): -6.1311 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1884 2.00000
2 -21.6792 2.00000
3 -21.6169 2.00000
4 -21.5219 2.00000
5 -21.4869 2.00000
6 -21.3714 2.00000
7 -21.3666 2.00000
8 -21.3485 2.00000
9 -21.3176 2.00000
10 -21.2747 2.00000
11 -21.2675 2.00000
12 -21.2507 2.00000
13 -21.1702 2.00000
14 -21.1116 2.00000
15 -21.0027 2.00000
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23 -20.7513 2.00000
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27 -20.4375 2.00000
28 -20.4005 2.00000
29 -20.3335 2.00000
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31 -20.3112 2.00000
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33 -20.2405 2.00000
34 -20.1810 2.00000
35 -20.1663 2.00000
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37 -20.0897 2.00000
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53 -19.7024 2.00000
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55 -19.6681 2.00000
56 -19.6646 2.00000
57 -19.6521 2.00000
58 -19.6409 2.00000
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60 -19.6373 2.00000
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63 -19.6162 2.00000
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67 -19.5544 2.00000
68 -19.5496 2.00000
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78 -10.6489 2.00000
79 -10.6225 2.00000
80 -10.4764 2.00000
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83 -9.9535 2.00000
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86 -9.7563 2.00000
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91 -9.5580 2.00000
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93 -8.9971 2.00000
94 -8.9010 2.00000
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99 -8.6131 2.00000
100 -8.5679 2.00000
101 -8.5392 2.00000
102 -8.5010 2.00000
103 -8.4040 2.00000
104 -8.3406 2.00000
105 -8.2887 2.00000
106 -8.2250 2.00000
107 -8.1663 2.00000
108 -8.1067 2.00000
109 -8.0271 2.00000
110 -8.0195 2.00000
111 -8.0039 2.00000
112 -7.9897 2.00000
113 -7.8960 2.00000
114 -7.8811 2.00000
115 -7.8675 2.00000
116 -7.8257 2.00000
117 -7.8163 2.00000
118 -7.8007 2.00000
119 -7.7420 2.00000
120 -7.7149 2.00000
121 -7.6892 2.00000
122 -7.6424 2.00000
123 -7.6383 2.00000
124 -7.6021 2.00000
125 -7.5529 2.00000
126 -7.5285 2.00000
127 -7.5060 2.00000
128 -7.4761 2.00000
129 -7.4525 2.00000
130 -7.4274 2.00000
131 -7.3968 2.00000
132 -7.3914 2.00000
133 -7.3405 2.00000
134 -7.3298 2.00000
135 -7.3280 2.00000
136 -7.2310 2.00000
137 -7.1874 2.00000
138 -7.1574 2.00000
139 -6.9541 2.00000
140 -6.8520 2.00000
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142 -6.3423 2.00000
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145 -5.7414 2.00000
146 -5.6636 2.00000
147 -5.6511 2.00000
148 -5.5738 2.00000
149 -5.4913 2.00000
150 -5.4614 2.00000
151 -5.4146 2.00000
152 -5.4016 2.00000
153 -5.3799 2.00000
154 -5.3454 2.00000
155 -5.3308 2.00000
156 -5.2831 2.00000
157 -5.2669 2.00000
158 -5.2651 2.00000
159 -5.2404 2.00000
160 -5.2076 2.00000
161 -5.1825 2.00000
162 -5.1470 2.00000
163 -5.1329 2.00000
164 -5.1218 2.00000
165 -5.1058 2.00000
166 -5.0805 2.00000
167 -5.0268 2.00000
168 -4.9899 2.00000
169 -4.9563 2.00000
170 -4.9257 2.00000
171 -4.9031 2.00000
172 -4.8830 2.00000
173 -4.8781 2.00000
174 -4.8324 2.00000
175 -4.8224 2.00000
176 -4.8039 2.00000
177 -4.7780 2.00000
178 -4.7527 2.00000
179 -4.7058 2.00000
180 -4.6927 2.00000
181 -4.6648 2.00000
182 -4.6394 2.00000
183 -4.6329 2.00000
184 -4.6151 2.00000
185 -4.5790 2.00000
186 -4.5575 2.00000
187 -4.5425 2.00000
188 -4.5347 2.00000
189 -4.5294 2.00000
190 -4.5113 2.00000
191 -4.4897 2.00000
192 -4.4351 2.00000
193 -4.4264 2.00000
194 -4.4083 2.00000
195 -4.3946 2.00000
196 -4.3883 2.00000
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198 -4.3298 2.00000
199 -4.3233 2.00000
200 -4.2709 2.00000
201 -4.2401 2.00000
202 -4.1992 2.00000
203 -4.1759 2.00000
204 -4.1543 2.00000
205 -4.1393 2.00000
206 -4.1226 2.00000
207 -4.1071 2.00000
208 -4.0734 2.00000
209 -4.0576 2.00000
210 -4.0385 2.00000
211 -4.0282 2.00000
212 -4.0084 2.00000
213 -3.9688 2.00000
214 -3.9027 2.00000
215 -3.8761 2.00000
216 -3.8601 2.00000
217 -3.8362 2.00000
218 -3.8061 2.00000
219 -3.7768 2.00000
220 -3.7691 2.00000
221 -3.7593 2.00000
222 -3.7241 2.00000
223 -3.7025 2.00000
224 -3.6819 2.00000
225 -3.6552 2.00000
226 -3.6203 2.00000
227 -3.6082 2.00000
228 -3.5860 2.00000
229 -3.5750 2.00000
230 -3.5688 2.00000
231 -3.5573 2.00000
232 -3.5464 2.00000
233 -3.5337 2.00000
234 -3.4773 2.00000
235 -3.4698 2.00000
236 -3.4210 2.00000
237 -3.4070 2.00000
238 -3.4010 2.00000
239 -3.3758 2.00000
240 -3.3652 2.00000
241 -3.3566 2.00000
242 -3.3094 2.00000
243 -3.2947 2.00000
244 -3.2731 2.00000
245 -3.2436 2.00000
246 -3.2099 2.00000
247 -3.1837 2.00000
248 -3.1626 2.00000
249 -3.1522 2.00000
250 -3.1470 2.00000
251 -3.1198 2.00000
252 -3.1036 2.00000
253 -3.0802 2.00000
254 -3.0461 2.00000
255 -3.0222 2.00001
256 -3.0010 2.00001
257 -2.9929 2.00001
258 -2.9615 2.00004
259 -2.9587 2.00004
260 -2.9385 2.00008
261 -2.9295 2.00010
262 -2.8977 2.00025
263 -2.8810 2.00039
264 -2.8565 2.00073
265 -2.8473 2.00091
266 -2.7993 2.00278
267 -2.7518 2.00735
268 -2.7339 2.01024
269 -2.6931 2.02009
270 -2.6613 2.03138
271 -2.6564 2.03337
272 -2.6003 2.05853
273 -2.5525 2.07092
274 -2.5452 2.07047
275 -2.5070 2.04957
276 -2.4920 2.02994
277 -2.4587 1.95530
278 -2.4330 1.86314
279 -2.4050 1.72501
280 -2.3975 1.68177
281 2.7053 -0.00000
282 3.1083 0.00000
283 3.6544 0.00000
284 4.0497 0.00000
285 4.3631 0.00000
286 4.3810 0.00000
287 4.4748 0.00000
288 4.5785 0.00000
289 4.6692 0.00000
290 4.8580 0.00000
291 4.9947 0.00000
292 5.0752 0.00000
293 5.1024 0.00000
294 5.2540 0.00000
295 5.2959 0.00000
296 5.3483 0.00000
297 5.3959 0.00000
298 5.4541 0.00000
299 5.5166 0.00000
300 5.5562 0.00000
301 5.5808 0.00000
302 5.7405 0.00000
303 5.7885 0.00000
304 5.8294 0.00000
305 5.8930 0.00000
306 5.9606 0.00000
307 6.0330 0.00000
308 6.1296 0.00000
309 6.1530 0.00000
310 6.2360 0.00000
311 6.2427 0.00000
312 6.2774 0.00000
313 6.3328 0.00000
314 6.3812 0.00000
315 6.4305 0.00000
316 6.4393 0.00000
317 6.4747 0.00000
318 6.4986 0.00000
319 6.5475 0.00000
320 6.5717 0.00000
321 6.6181 0.00000
322 6.6273 0.00000
323 6.6414 0.00000
324 6.7105 0.00000
325 6.7296 0.00000
326 6.7827 0.00000
327 6.7963 0.00000
328 6.8241 0.00000
329 6.8577 0.00000
330 6.8956 0.00000
331 6.9202 0.00000
332 6.9465 0.00000
333 6.9597 0.00000
334 7.0075 0.00000
335 7.0243 0.00000
336 7.0755 0.00000
337 7.1062 0.00000
338 7.1234 0.00000
339 7.1387 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1690 2.00000
2 -21.7138 2.00000
3 -21.5838 2.00000
4 -21.5269 2.00000
5 -21.4579 2.00000
6 -21.4373 2.00000
7 -21.4002 2.00000
8 -21.3364 2.00000
9 -21.2689 2.00000
10 -21.2597 2.00000
11 -21.2344 2.00000
12 -21.1881 2.00000
13 -21.1509 2.00000
14 -21.1365 2.00000
15 -21.1213 2.00000
16 -21.0797 2.00000
17 -21.0210 2.00000
18 -20.9715 2.00000
19 -20.7937 2.00000
20 -20.7733 2.00000
21 -20.7401 2.00000
22 -20.7144 2.00000
23 -20.6560 2.00000
24 -20.6178 2.00000
25 -20.4932 2.00000
26 -20.4769 2.00000
27 -20.4461 2.00000
28 -20.4243 2.00000
29 -20.4077 2.00000
30 -20.3667 2.00000
31 -20.2668 2.00000
32 -20.2362 2.00000
33 -20.1866 2.00000
34 -20.1770 2.00000
35 -20.1538 2.00000
36 -20.1445 2.00000
37 -20.1154 2.00000
38 -20.0567 2.00000
39 -20.0212 2.00000
40 -20.0068 2.00000
41 -19.9646 2.00000
42 -19.9287 2.00000
43 -19.9060 2.00000
44 -19.8835 2.00000
45 -19.8631 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57550.50552 57691.98321-69086.14321 27.91265 288.56102 -219.08277
Hartree 67685.09589 67423.55234-56939.73834 36.07803 280.85388 -104.71372
E(xc) -2611.26846 -2609.17531 -2610.95503 0.89469 -0.08374 -0.50623
Local ************************118133.80306 -38.95087 -571.01609 283.90332
n-local -802.10795 -794.30228 -778.02574 -8.83040 -1.05567 -2.14499
augment 337.18468 330.68326 328.80281 -0.49253 0.26157 2.70640
Kinetic 10563.75412 10459.34756 10427.40243 -9.90660 2.77134 41.04539
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2947396 -25.2980666 -41.2568285 6.7049717 0.2923113 1.2073980
in kB -11.0159083 -18.2207209 -29.7148857 4.8291998 0.2105348 0.8696183
external PRESSURE = -19.6505050 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.124E+02 0.113E+03 -.338E+03 0.218E+01 -.128E+03 0.319E+03 0.103E+02 0.151E+02 0.190E+02 -.147E-03 0.577E-06 -.386E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.960E-04 -.295E-03 0.870E-03
-.774E+02 -.454E+02 0.116E+03 0.955E+02 0.569E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.425E-03 -.283E-04 -.360E-03
-.327E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.237E-03 -.175E-04 0.627E-03
-.634E+02 -.106E+03 -.482E+03 0.717E+02 0.130E+03 0.477E+03 -.827E+01 -.243E+02 0.535E+01 -.404E-03 -.106E-03 -.108E-03
-.792E-01 0.700E+02 0.696E+03 0.499E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.530E-03 -.171E-03 0.817E-03
0.835E+01 0.614E+02 -.124E+03 -.126E+02 -.771E+02 0.110E+03 0.533E+01 0.154E+02 0.122E+02 -.813E-03 -.126E-03 -.232E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.121E-03 -.267E-03 0.144E-02
-.234E+01 -.147E+03 -.322E+03 -.483E+01 0.168E+03 0.336E+03 0.716E+01 -.211E+02 -.140E+02 -.330E-04 0.104E-03 -.554E-03
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.803E-03 0.516E-04 0.178E-03
0.226E+02 0.222E+03 -.892E+03 -.289E+02 -.246E+03 0.907E+03 0.628E+01 0.240E+02 -.148E+02 0.112E-03 0.152E-03 -.417E-04
-.146E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.893E+01 -.558E-04 -.131E-04 0.138E-03
0.808E+02 0.120E+03 -.992E+03 -.934E+02 -.122E+03 0.102E+04 0.126E+02 0.273E+01 -.289E+02 0.215E-03 0.285E-03 0.534E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.233E-03 -.280E-03 0.176E-02
0.445E+02 -.573E+02 -.112E+03 -.557E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.383E-04 0.123E-03 -.626E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.108E-04 0.177E-03 0.116E-02
0.109E+02 0.346E+01 -.491E+03 -.122E+02 -.180E+02 0.481E+03 0.134E+01 0.146E+02 0.106E+02 -.373E-03 -.841E-04 -.362E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.293E-04 0.939E-03 0.102E-02
-.605E+02 -.363E+02 0.810E+02 0.756E+02 0.484E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.490E-03 0.436E-04 -.335E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.212E-03 0.154E-03 0.435E-03
-.107E+03 0.607E+02 -.644E+03 0.126E+03 -.685E+02 0.651E+03 -.185E+02 0.783E+01 -.761E+01 -.444E-03 0.156E-03 -.326E-03
0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.614E-03 0.423E-03 0.616E-03
0.481E+02 0.639E+02 -.180E+03 -.620E+02 -.771E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.573E-03 0.112E-03 -.359E-03
0.126E+01 -.920E+02 0.656E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.187E-03 0.760E-04 0.109E-02
0.278E+02 0.170E+02 -.389E+03 -.380E+02 -.104E+02 0.401E+03 0.102E+02 -.663E+01 -.122E+02 -.145E-03 0.372E-04 -.622E-03
-.359E+02 0.230E+02 0.127E+03 0.456E+02 -.304E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.782E-03 0.546E-05 0.230E-03
0.881E+02 -.113E+03 -.652E+03 -.107E+03 0.113E+03 0.632E+03 0.194E+02 -.872E-01 0.196E+02 0.887E-04 -.155E-03 -.151E-03
-.234E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.167E-03 0.106E-03 0.306E-03
0.213E+02 -.124E+03 -.863E+03 0.641E+01 0.103E+03 0.864E+03 -.277E+02 0.212E+02 -.600E+00 0.343E-03 -.238E-03 0.230E-03
0.853E+02 0.917E+02 -.919E+03 -.942E+02 -.954E+02 0.933E+03 0.889E+01 0.376E+01 -.141E+02 -.414E-05 -.250E-03 0.432E-03
0.144E+02 -.236E+02 -.508E+03 -.351E+02 0.502E+02 0.501E+03 0.207E+02 -.266E+02 0.690E+01 0.622E-03 -.943E-04 -.178E-03
-.778E+02 -.169E+03 -.945E+03 0.106E+03 0.163E+03 0.971E+03 -.285E+02 0.600E+01 -.256E+02 -.222E-03 -.113E-03 -.253E-03
-.119E+03 0.618E+01 -.920E+03 0.142E+03 0.247E+02 0.930E+03 -.229E+02 -.309E+02 -.103E+02 -.971E-04 0.227E-04 0.729E-03
0.723E+02 -.146E+03 -.680E+03 -.840E+02 0.168E+03 0.653E+03 0.118E+02 -.220E+02 0.270E+02 -.192E-03 -.326E-03 0.987E-04
-.110E+03 0.108E+03 -.920E+03 0.107E+03 -.145E+03 0.931E+03 0.290E+01 0.368E+02 -.113E+02 0.174E-03 -.480E-03 0.159E-03
0.152E+03 -.136E+03 -.845E+03 -.183E+03 0.157E+03 0.828E+03 0.305E+02 -.207E+02 0.169E+02 -.226E-03 -.535E-03 -.111E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.112E-04 -.233E-03 0.448E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.120E-04 -.789E-04 -.136E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.600E-05 -.565E-04 0.144E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.200E-04 0.155E-03 -.192E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.361E-04 0.103E-04 0.149E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.127E-03 -.815E-04 -.859E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.866E-04 0.358E-03 0.281E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.109E-03 0.175E-03 -.495E-04
-.275E+02 0.399E+02 -.282E+02 0.328E+02 -.433E+02 0.236E+02 -.528E+01 0.337E+01 0.465E+01 0.113E-03 -.392E-04 -.129E-03
0.451E+02 0.542E+02 -.941E+02 -.509E+02 -.588E+02 0.907E+02 0.574E+01 0.462E+01 0.342E+01 -.808E-04 0.214E-04 -.310E-04
0.497E+02 -.741E+02 -.147E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.465E+00 0.918E-05 -.106E-04 -.301E-04
-.258E+02 0.745E+02 -.160E+03 0.280E+02 -.823E+02 0.160E+03 -.219E+01 0.780E+01 -.314E+00 -.372E-04 0.110E-03 0.116E-03
0.230E+02 -.628E+01 -.193E+03 -.274E+02 0.385E+01 0.200E+03 0.431E+01 0.243E+01 -.637E+01 -.263E-04 -.700E-04 0.247E-04
-.758E+02 -.540E+02 -.162E+03 0.819E+02 0.595E+02 0.164E+03 -.610E+01 -.552E+01 -.128E+01 0.786E-04 -.555E-04 0.131E-04
-.660E+01 -.419E+01 -.196E+03 0.884E+01 0.331E+01 0.205E+03 -.216E+01 0.845E+00 -.808E+01 -.586E-04 -.877E-04 -.132E-03
0.350E+02 -.760E+02 -.203E+03 -.370E+02 0.808E+02 0.209E+03 0.208E+01 -.506E+01 -.615E+01 0.251E-04 -.790E-04 0.187E-04
-----------------------------------------------------------------------------------------------
-.919E+02 -.852E+02 0.479E+02 -.355E-13 -.213E-12 0.128E-11 0.918E+02 0.851E+02 -.479E+02 0.230E-02 -.391E-03 0.176E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.038483 0.019794 0.031537
3.58065 1.22216 7.20237 -0.055795 -0.052548 0.029127
2.96030 0.87633 14.27940 -0.039484 0.001094 -0.015631
0.91763 3.88766 3.51309 -0.024537 -0.007783 0.093829
0.84938 3.73618 10.84339 -0.219192 0.288281 -0.635440
3.36384 3.62790 5.36278 0.018976 0.007337 0.077241
3.31787 3.41986 12.58581 0.032306 0.064853 0.011682
1.19462 6.16473 8.95528 -0.034145 -0.144219 0.111448
3.63807 6.09720 7.19090 0.027681 0.019747 0.110870
3.07976 5.83423 14.38146 -0.102597 0.027424 -0.252444
1.04515 8.74535 3.44062 0.021866 -0.006360 0.101105
0.79931 8.55019 10.86674 0.190493 -0.035613 -0.060424
3.44327 8.50887 5.35962 -0.006209 -0.042359 0.109141
3.30242 8.20680 12.61673 -0.003705 -0.080248 0.024081
6.02722 1.70194 9.06670 0.054950 -0.089434 -0.214408
8.41137 0.97806 7.22696 0.064443 0.004102 0.014684
7.90627 1.19996 14.45839 0.037575 0.009849 -0.016255
5.75312 3.60997 3.48643 0.011666 0.015650 0.093903
5.78579 4.15253 10.80634 -0.185479 0.879779 -0.302810
8.19149 3.40094 5.38287 0.023866 0.004543 0.093480
8.10325 3.45024 12.56269 -0.006480 0.004262 0.000139
6.09912 6.62892 9.02959 -0.066404 -0.057728 0.132109
8.47371 5.90592 7.15372 -0.011588 0.034528 0.089274
7.93946 6.41723 15.31210 -0.021855 -0.027699 0.008672
5.82431 8.48726 3.46446 -0.003427 0.014403 0.094457
5.68854 9.02657 10.85883 0.365492 -0.654211 0.547186
8.28989 8.29991 5.31138 0.006514 -0.008346 0.134790
8.12823 8.34708 12.77731 -0.001950 0.019588 -0.000972
9.39388 3.79541 15.24146 0.017349 0.028684 -0.004004
5.29307 2.13313 15.30924 0.000592 0.062658 0.084534
6.09129 4.71849 16.92090 0.210487 -0.149007 -0.073385
0.63546 0.18203 2.42785 -0.013553 -0.007508 -0.033692
0.73207 0.31376 10.27931 -0.124043 0.025235 -0.112361
2.87554 2.37976 6.29488 -0.006827 0.044097 -0.024828
2.98554 1.84355 12.95423 0.000388 -0.016991 -0.001604
1.44258 2.65182 2.52740 0.007008 0.005306 -0.044103
1.45982 2.72874 9.72879 -0.023938 -0.076088 -0.037977
4.01271 4.80434 6.28263 0.006628 -0.111965 -0.062242
3.43884 4.31444 13.94710 -0.008281 -0.024395 0.006478
4.47080 3.04400 4.31939 0.060199 -0.023070 -0.055577
4.30768 3.68722 11.26732 -0.519431 -0.671574 1.361676
2.10813 4.27747 4.56105 -0.072788 0.018684 -0.059688
1.86434 3.95751 12.05548 -0.002394 -0.007821 0.003760
2.54297 0.71836 8.35384 0.041973 -0.000044 -0.028071
1.46566 0.73427 14.92027 -0.014291 -0.013608 -0.012676
0.07447 1.44374 7.88135 -0.019429 0.028883 -0.044950
8.72905 2.26488 15.41355 -0.027183 -0.013000 -0.002693
0.43282 5.10407 2.57692 0.003191 -0.001351 -0.021618
0.62879 5.16990 10.11027 -0.215416 0.099974 -0.315391
2.94232 7.26556 6.29074 -0.024086 0.084724 -0.070938
3.62358 6.70682 13.10551 -0.045973 0.000714 0.045428
1.55355 7.46494 2.50534 0.000735 -0.013868 -0.036063
1.34154 7.61766 9.66182 -0.026435 0.082968 0.061714
4.04763 9.70253 6.29233 0.016911 -0.064680 -0.047484
3.62540 9.19989 13.86630 0.008199 -0.019375 0.007926
4.58206 7.92083 4.35471 0.066663 0.006976 -0.047976
4.22387 8.51366 11.33720 0.438875 0.313750 -0.565152
2.21342 9.14452 4.50882 -0.072337 0.020198 -0.060434
1.75491 8.46786 12.18146 0.001545 0.034465 0.002996
2.63791 5.65983 8.40368 0.019730 0.019431 -0.054868
0.21787 6.29261 7.66720 0.005220 0.044317 -0.053393
9.09018 5.32011 15.86855 0.001140 0.022864 -0.006877
5.37499 9.65934 2.45523 0.032473 -0.019922 -0.030790
5.54627 0.81586 10.35004 0.083236 -0.043850 0.236639
7.90330 1.93310 6.01566 -0.023118 0.066710 -0.034360
7.60515 1.95762 13.02940 -0.003806 0.009612 0.013007
6.27660 2.34148 2.54339 -0.003044 -0.009195 -0.037483
6.35765 3.19769 9.61702 0.057827 -0.048665 0.192744
8.50401 4.36893 6.64983 -0.002343 -0.109830 -0.089430
8.90976 4.19686 13.73554 -0.006331 0.010920 0.007405
9.43985 3.24281 4.36181 0.097202 -0.017787 -0.078230
9.16057 3.21527 11.41894 1.121690 -0.291096 -1.754054
6.91752 3.98328 4.56456 -0.073365 0.020891 -0.056275
6.81785 4.26336 12.05936 -0.005978 -0.000272 -0.004241
7.33201 0.98390 8.43668 -0.097533 0.030870 0.058677
6.49983 0.97090 15.28364 -0.024500 -0.018557 -0.000300
4.89063 1.84584 7.92346 0.035093 0.015964 0.046960
3.83556 1.44950 15.54217 0.028277 0.021911 0.018767
5.33828 4.79881 2.48351 0.016759 0.010111 -0.050431
5.66636 5.67604 10.26968 -0.179724 0.021699 -0.319498
7.98832 6.81285 5.89714 -0.018566 0.074467 -0.069251
8.01064 7.01217 13.75805 0.018524 0.008106 -0.022553
6.31671 7.20436 2.52549 0.008254 -0.000529 -0.032549
6.25662 8.12866 9.63391 -0.012427 0.112501 -0.057646
8.60621 9.23844 6.60336 0.006113 -0.079192 -0.065934
8.60536 9.53965 13.91531 0.022037 0.012740 0.000279
9.53717 8.16664 4.29089 0.095562 -0.003904 -0.076275
9.06503 8.10797 11.39279 -0.924020 0.202111 1.950094
7.01990 8.89665 4.49628 -0.082968 0.052954 -0.079694
6.69447 8.85685 12.17181 -0.018488 0.005477 -0.019134
7.50172 6.09504 8.43550 0.007986 -0.018717 -0.034457
6.55169 5.58700 15.58487 -0.028668 -0.002150 0.106854
5.00684 6.67406 7.83667 -0.035376 0.013588 -0.087106
3.89098 6.02672 15.76815 -0.010440 0.286882 0.444174
5.47764 3.28606 16.41957 -0.011942 0.020004 -0.010086
5.29533 2.71222 13.76532 -0.025185 0.005609 0.007739
8.12305 7.64106 16.39065 0.013069 0.003632 0.021239
1.17871 3.56873 15.73575 0.000082 0.002307 -0.000791
1.52999 6.33864 14.55415 0.040265 -0.009706 -0.010567
7.39616 4.23687 17.82497 -0.042374 -0.004635 -0.023778
5.10766 5.55103 17.95122 -0.065807 0.025742 -0.182396
0.94317 1.12583 2.52410 -0.000703 -0.005114 0.006166
1.88421 2.93589 1.71068 0.006869 -0.012354 0.020415
0.87289 5.99837 2.57787 -0.000383 -0.008148 0.011633
1.98471 7.71363 1.67129 0.001145 -0.009718 0.035267
5.71013 0.85173 2.54231 0.001216 -0.014534 -0.011609
6.65283 2.60701 1.68821 0.002051 -0.006683 0.025991
5.71277 5.72099 2.54868 0.005456 -0.007097 0.009046
6.70632 7.45709 1.67235 0.008006 -0.012079 0.031827
5.97265 2.27303 13.20355 0.015327 0.013935 -0.011168
0.78854 0.17746 14.48608 0.001198 0.010599 0.004539
7.51396 8.39426 16.30900 0.016523 0.018137 0.013737
1.42281 2.61938 15.75984 0.010657 0.005620 0.000087
1.02772 6.02758 15.33423 -0.028809 0.009030 -0.014498
8.08882 4.90240 17.96309 0.072294 0.012421 0.004949
5.37886 5.43688 18.87303 0.079817 -0.043671 0.186643
3.61857 6.63949 16.47580 0.095968 -0.245410 -0.297134
-----------------------------------------------------------------------------------
total drift: -0.019116 -0.014976 0.024566
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5909927359 eV
energy without entropy= -846.7426582924 energy(sigma->0) = -846.64154792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.993 0.508 2.133
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.933 0.458 2.009
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.428 1.912
29 0.622 0.949 0.467 2.038
30 0.625 0.972 0.492 2.090
31 0.621 0.947 0.467 2.035
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.989 0.007 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.246
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.973 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 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.244
92 1.240 2.965 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.240 2.976 0.010 4.226
95 1.228 3.000 0.005 4.233
96 1.247 2.977 0.011 4.234
97 1.244 2.954 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.957 0.010 4.212
100 1.245 2.953 0.011 4.209
101 1.247 2.951 0.011 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.156 0.006 0.000 0.162
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.15 239.30 16.11 363.56
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1091.658
User time (sec): 881.923
System time (sec): 209.735
Elapsed time (sec): 1092.032
Maximum memory used (kb): 946124.
Average memory used (kb): N/A
Minor page faults: 334145
Major page faults: 0
Voluntary context switches: 24866