iterations/neb0_image09_iter53_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 13:57:03
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 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 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 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.658 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 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.625 0.484 0.722- 95 1.64 101 1.65 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 0.307 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.075 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 0.373 0.688 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 0.545 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 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 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 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 0.561 0.338 0.701- 30 1.61 31 1.64
96 0.544 0.278 0.588- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.66
101 0.524 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 0.268 0.673- 98 0.98
114 0.106 0.618 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 0.372 0.682 0.703- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303894160 0.089956800 0.609570720
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340701120 0.351269880 0.537201760
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316495160 0.598810450 0.613962460
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339045460 0.841885130 0.538592070
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811513020 0.123007220 0.617045590
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831543200 0.353967290 0.536192020
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814526010 0.658163470 0.653525590
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834107710 0.856481850 0.545406720
0.964037080 0.389280920 0.650522910
0.543304610 0.218998460 0.653465090
0.624970990 0.483913870 0.722070360
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306691720 0.189362730 0.553062400
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353246770 0.442825050 0.595393730
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191324740 0.406161850 0.514622650
0.260968990 0.073721060 0.356579720
0.150510720 0.075467750 0.636874680
0.007642540 0.148162020 0.336411780
0.895718670 0.232067380 0.657899570
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.372781390 0.688471390 0.559781050
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372130010 0.944102890 0.591821350
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180253450 0.868346200 0.519934070
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932154320 0.545464700 0.677407780
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780666970 0.200708390 0.556064190
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914429430 0.430504790 0.586267910
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699658390 0.437451940 0.514761640
0.752439570 0.100971920 0.360115750
0.667118280 0.099856920 0.652367440
0.501895550 0.189427200 0.338209490
0.394196610 0.148243420 0.663477670
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822273690 0.719388630 0.587194040
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883492260 0.978927370 0.593898440
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686964060 0.908880140 0.519527280
0.769855280 0.625497020 0.360065400
0.672021240 0.573326260 0.665251410
0.513820880 0.684917630 0.334504850
0.399261420 0.618312320 0.673318570
0.561192110 0.337500440 0.700637510
0.543753580 0.278162160 0.587506300
0.833144480 0.783740000 0.699565580
0.120816710 0.365881970 0.671711370
0.157500440 0.650540110 0.621448870
0.758688450 0.434567450 0.760845670
0.524150550 0.570209640 0.765848910
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
0.613224870 0.232959650 0.563508630
0.081188610 0.018252140 0.618335870
0.770703070 0.861080900 0.695912910
0.145962760 0.268412450 0.672689660
0.105727040 0.618394680 0.654636720
0.829636050 0.503333930 0.766718710
0.551754580 0.557938790 0.805520120
0.371515200 0.681907220 0.703291590
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
0.30389416 0.08995680 0.60957072
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34070112 0.35126988 0.53720176
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31649516 0.59881045 0.61396246
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33904546 0.84188513 0.53859207
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81151302 0.12300722 0.61704559
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83154320 0.35396729 0.53619202
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81452601 0.65816347 0.65352559
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83410771 0.85648185 0.54540672
0.96403708 0.38928092 0.65052291
0.54330461 0.21899846 0.65346509
0.62497099 0.48391387 0.72207036
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30669172 0.18936273 0.55306240
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35324677 0.44282505 0.59539373
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19132474 0.40616185 0.51462265
0.26096899 0.07372106 0.35657972
0.15051072 0.07546775 0.63687468
0.00764254 0.14816202 0.33641178
0.89571867 0.23206738 0.65789957
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37278139 0.68847139 0.55978105
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37213001 0.94410289 0.59182135
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18025345 0.86834620 0.51993407
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93215432 0.54546470 0.67740778
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78066697 0.20070839 0.55606419
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91442943 0.43050479 0.58626791
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69965839 0.43745194 0.51476164
0.75243957 0.10097192 0.36011575
0.66711828 0.09985692 0.65236744
0.50189555 0.18942720 0.33820949
0.39419661 0.14824342 0.66347767
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82227369 0.71938863 0.58719404
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88349226 0.97892737 0.59389844
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68696406 0.90888014 0.51952728
0.76985528 0.62549702 0.36006540
0.67202124 0.57332626 0.66525141
0.51382088 0.68491763 0.33450485
0.39926142 0.61831232 0.67331857
0.56119211 0.33750044 0.70063751
0.54375358 0.27816216 0.58750630
0.83314448 0.78374000 0.69956558
0.12081671 0.36588197 0.67171137
0.15750044 0.65054011 0.62144887
0.75868845 0.43456745 0.76084567
0.52415055 0.57020964 0.76584891
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
0.61322487 0.23295965 0.56350863
0.08118861 0.01825214 0.61833587
0.77070307 0.86108090 0.69591291
0.14596276 0.26841245 0.67268966
0.10572704 0.61839468 0.65463672
0.82963605 0.50333393 0.76671871
0.55175458 0.55793879 0.80552012
0.37151520 0.68190722 0.70329159
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96124194 0.87656785 14.28082777
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31990074 3.42288612 12.58539093
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08403012 5.83500064 14.38371604
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30376746 8.20359811 12.61796267
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90764255 1.19862171 14.45594663
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10282303 3.44917054 12.56173506
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93700209 6.41335546 15.31058839
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12781244 8.34583322 12.77761411
9.39388580 3.79327785 15.24024257
5.29413398 2.13399107 15.30917102
6.08991732 4.71541160 16.91643333
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98850226 1.84521104 12.95696893
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44214957 4.31502899 13.94869378
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86432949 3.95777104 12.05641476
2.54296535 0.71836160 8.35383557
1.46662462 0.73538191 14.92049620
0.07447136 1.44373813 7.88134753
8.72816935 2.26133881 15.41306060
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.63250115 6.70868554 13.11437131
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62615390 9.19964067 13.86500120
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75644730 8.46144324 12.18084901
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08320998 5.31518259 15.87009270
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60706877 1.95576678 13.02729390
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91049298 4.19497644 13.73489699
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81769524 4.26267169 12.05967098
7.33201195 0.98390270 8.43667655
6.50061400 0.97303778 15.28345563
4.89063085 1.84583925 7.92346370
3.84117791 1.44453132 15.54374254
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01249796 7.00995302 13.75659407
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60903130 9.53898155 13.91366260
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69399763 8.85641893 12.17131887
7.50171620 6.09504312 8.43549697
6.54839001 5.58667454 15.58529715
5.00683508 6.67405656 7.83667258
3.89053104 6.02503311 15.77429200
5.46843550 3.28871229 16.41431138
5.29850888 2.71050110 13.76390959
8.11842642 7.63701336 16.38919855
1.17727668 3.56527100 15.73663903
1.53473469 6.33907100 14.55910526
7.39290304 4.23456429 17.82484889
5.10749069 5.55630520 17.94206319
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
5.97545937 2.27003338 13.20169986
0.79112780 0.17785469 14.48617489
7.50997734 8.39064784 16.30362496
1.42230784 2.61549680 15.75955809
1.03023811 6.02583565 15.33661959
8.08423915 4.90464688 17.96244059
5.37647319 5.43673411 18.87146760
3.62016299 6.64472216 16.47649032
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1358 (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) : 0.4236564E+04 (-0.2386309E+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 = 46162.19652280
-Hartree energ DENC = -76267.91339727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91937842
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01296251
eigenvalues EBANDS = -1930.71094631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.56443656 eV
energy without entropy = 4236.55147405 energy(sigma->0) = 4236.56011572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664308E+04 (-0.4564234E+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 = 46162.19652280
-Hartree energ DENC = -76267.91339727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91937842
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01034271
eigenvalues EBANDS = -6595.01597186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.74320880 eV
energy without entropy = -427.75355151 energy(sigma->0) = -427.74665637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151895E+03 (-0.5130152E+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 = 46162.19652280
-Hartree energ DENC = -76267.91339727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91937842
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18431606
eigenvalues EBANDS = -7110.37949368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93275727 eV
energy without entropy = -943.11707332 energy(sigma->0) = -942.99419595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229923E+02 (-0.1225407E+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 = 46162.19652280
-Hartree energ DENC = -76267.91339727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91937842
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18901230
eigenvalues EBANDS = -7122.68342397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23199132 eV
energy without entropy = -955.42100362 energy(sigma->0) = -955.29499542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4043606E+00 (-0.4038270E+00)
number of electron 560.0000451 magnetization
augmentation part 51.8777126 magnetization
Broyden mixing:
rms(total) = 0.81265E+01 rms(broyden)= 0.81209E+01
rms(prec ) = 0.84390E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -76267.91339727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91937842
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18874866
eigenvalues EBANDS = -7123.08752093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63635191 eV
energy without entropy = -955.82510057 energy(sigma->0) = -955.69926813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079815E+03 (-0.4713602E+02)
number of electron 560.0000377 magnetization
augmentation part 42.2388487 magnetization
Broyden mixing:
rms(total) = 0.37637E+01 rms(broyden)= 0.37614E+01
rms(prec ) = 0.37973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -77593.34876777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76644367
PAW double counting = 45912.56023109 -45515.92694866
entropy T*S EENTRO = 0.06636832
eigenvalues EBANDS = -5749.68582847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.65480803 eV
energy without entropy = -847.72117635 energy(sigma->0) = -847.67693080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5805208E+00 (-0.1470392E+01)
number of electron 560.0000374 magnetization
augmentation part 41.5558156 magnetization
Broyden mixing:
rms(total) = 0.14784E+01 rms(broyden)= 0.14782E+01
rms(prec ) = 0.15087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
1.2852 1.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -77812.33241814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.91393042
PAW double counting = 65542.28262364 -65145.32837258
entropy T*S EENTRO = 0.10804150
eigenvalues EBANDS = -5541.63178588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07428724 eV
energy without entropy = -847.18232874 energy(sigma->0) = -847.11030108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3402823E+00 (-0.1821946E+00)
number of electron 560.0000378 magnetization
augmentation part 41.7727907 magnetization
Broyden mixing:
rms(total) = 0.60523E+00 rms(broyden)= 0.60514E+00
rms(prec ) = 0.62387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
1.0727 1.0727 2.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -77927.85872485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96235963
PAW double counting = 75918.70705910 -75521.77732694
entropy T*S EENTRO = 0.05056909
eigenvalues EBANDS = -5429.73163478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73400496 eV
energy without entropy = -846.78457405 energy(sigma->0) = -846.75086132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.9423757E-01 (-0.6819675E-01)
number of electron 560.0000378 magnetization
augmentation part 41.7012524 magnetization
Broyden mixing:
rms(total) = 0.14409E+00 rms(broyden)= 0.14387E+00
rms(prec ) = 0.15893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
2.4632 1.1365 1.1365 0.8673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78046.32348927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17980731
PAW double counting = 83016.92412451 -82620.55813352
entropy T*S EENTRO = 0.07287274
eigenvalues EBANDS = -5315.84864295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63976739 eV
energy without entropy = -846.71264013 energy(sigma->0) = -846.66405830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.6994996E-02 (-0.1773945E-01)
number of electron 560.0000378 magnetization
augmentation part 41.6681442 magnetization
Broyden mixing:
rms(total) = 0.14162E+00 rms(broyden)= 0.14099E+00
rms(prec ) = 0.16147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.4897 1.2914 1.0555 0.8758 0.4737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78074.03578581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11310812
PAW double counting = 83245.20943418 -82848.85287761
entropy T*S EENTRO = 0.10140002
eigenvalues EBANDS = -5289.08174509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63277240 eV
energy without entropy = -846.73417242 energy(sigma->0) = -846.66657240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.3779825E-01 (-0.4966571E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6625562 magnetization
Broyden mixing:
rms(total) = 0.85137E-01 rms(broyden)= 0.84573E-01
rms(prec ) = 0.96771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
2.5286 1.3853 1.0560 0.9457 0.9457 0.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78084.22826730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27917439
PAW double counting = 83142.77593079 -82746.38505440
entropy T*S EENTRO = 0.12992343
eigenvalues EBANDS = -5279.08037485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59497415 eV
energy without entropy = -846.72489758 energy(sigma->0) = -846.63828196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.8265280E-02 (-0.7230455E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6690670 magnetization
Broyden mixing:
rms(total) = 0.66941E-01 rms(broyden)= 0.66748E-01
rms(prec ) = 0.77419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
2.5640 1.1314 1.1314 1.3251 1.0894 0.4334 0.4334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78097.03308369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41444787
PAW double counting = 82966.98890037 -82570.53984430
entropy T*S EENTRO = 0.13525554
eigenvalues EBANDS = -5266.46607844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58670887 eV
energy without entropy = -846.72196441 energy(sigma->0) = -846.63179405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.3849501E-02 (-0.4737411E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6686084 magnetization
Broyden mixing:
rms(total) = 0.49322E-01 rms(broyden)= 0.49067E-01
rms(prec ) = 0.66473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
2.5381 2.1264 0.9783 0.9783 0.8785 0.7996 0.4368 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78107.76188790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52210250
PAW double counting = 82878.62615419 -82482.14691817
entropy T*S EENTRO = 0.13938083
eigenvalues EBANDS = -5255.87538460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58285937 eV
energy without entropy = -846.72224019 energy(sigma->0) = -846.62931964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) :-0.2575784E-02 (-0.9335392E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6681982 magnetization
Broyden mixing:
rms(total) = 0.81178E-01 rms(broyden)= 0.80519E-01
rms(prec ) = 0.10513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
2.5482 1.9924 1.0663 1.0663 0.9788 0.9788 0.4439 0.4439 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78118.53299502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61807875
PAW double counting = 82629.51558006 -82232.98960709
entropy T*S EENTRO = 0.14423929
eigenvalues EBANDS = -5245.25442493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58543515 eV
energy without entropy = -846.72967444 energy(sigma->0) = -846.63351491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1040749E-01 (-0.1693057E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6650889 magnetization
Broyden mixing:
rms(total) = 0.31204E-01 rms(broyden)= 0.31031E-01
rms(prec ) = 0.42144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.5408 2.3332 1.1766 1.1766 1.0332 1.0332 0.6522 0.4244 0.4244 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78124.91080249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65937676
PAW double counting = 82613.22650710 -82216.69472697
entropy T*S EENTRO = 0.14459377
eigenvalues EBANDS = -5238.91366963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57502766 eV
energy without entropy = -846.71962143 energy(sigma->0) = -846.62322558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4321488E-03 (-0.6928441E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6642960 magnetization
Broyden mixing:
rms(total) = 0.25120E-01 rms(broyden)= 0.25083E-01
rms(prec ) = 0.35134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.6438 2.5458 1.2114 1.2114 1.0689 1.0689 0.6920 0.6920 0.4147 0.4147
0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78136.12653761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71959324
PAW double counting = 82526.03040332 -82129.47171477
entropy T*S EENTRO = 0.14604529
eigenvalues EBANDS = -5227.78694308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57545981 eV
energy without entropy = -846.72150510 energy(sigma->0) = -846.62414157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.4496506E-03 (-0.3160180E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6653299 magnetization
Broyden mixing:
rms(total) = 0.11901E-01 rms(broyden)= 0.11775E-01
rms(prec ) = 0.18116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
2.8034 2.5239 1.2550 1.2550 1.1322 1.1322 0.8256 0.8256 0.6209 0.4192
0.4192 0.2249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78146.16171475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75613137
PAW double counting = 82476.83577475 -82080.25580183
entropy T*S EENTRO = 0.14765635
eigenvalues EBANDS = -5217.81164914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57590946 eV
energy without entropy = -846.72356581 energy(sigma->0) = -846.62512824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2344202E-02 (-0.2023998E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6663564 magnetization
Broyden mixing:
rms(total) = 0.10074E-01 rms(broyden)= 0.10051E-01
rms(prec ) = 0.14796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
3.2447 2.5913 1.3847 1.3847 1.3591 1.1218 0.8673 0.8673 0.7389 0.5458
0.4212 0.4212 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78153.85704460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77547634
PAW double counting = 82486.15485473 -82089.56836593
entropy T*S EENTRO = 0.14906941
eigenvalues EBANDS = -5210.14593740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57825366 eV
energy without entropy = -846.72732307 energy(sigma->0) = -846.62794346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3663241E-02 (-0.9869811E-04)
number of electron 560.0000376 magnetization
augmentation part 41.6657190 magnetization
Broyden mixing:
rms(total) = 0.80747E-02 rms(broyden)= 0.80680E-02
rms(prec ) = 0.10945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
3.7057 2.5943 2.1055 1.1419 1.1419 1.0593 1.0593 1.0435 0.7499 0.7499
0.5506 0.4231 0.4231 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78162.58968780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80229946
PAW double counting = 82499.29379057 -82102.70328423
entropy T*S EENTRO = 0.14946334
eigenvalues EBANDS = -5201.44819203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58191690 eV
energy without entropy = -846.73138024 energy(sigma->0) = -846.63173802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2712313E-02 (-0.8441875E-04)
number of electron 560.0000377 magnetization
augmentation part 41.6648199 magnetization
Broyden mixing:
rms(total) = 0.64302E-02 rms(broyden)= 0.63499E-02
rms(prec ) = 0.84271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
3.9738 2.6059 2.2313 1.2708 1.2708 1.1153 1.1153 1.0765 0.7857 0.7857
0.6829 0.5623 0.4223 0.4223 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78167.91283341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81929359
PAW double counting = 82531.30542102 -82134.71835872
entropy T*S EENTRO = 0.14982159
eigenvalues EBANDS = -5196.14166709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58462922 eV
energy without entropy = -846.73445081 energy(sigma->0) = -846.63456975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1733398E-02 (-0.5590231E-04)
number of electron 560.0000377 magnetization
augmentation part 41.6643472 magnetization
Broyden mixing:
rms(total) = 0.48265E-02 rms(broyden)= 0.48194E-02
rms(prec ) = 0.59023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
4.9001 2.6081 2.2836 1.2728 1.2728 1.0523 1.0523 1.0694 0.8397 0.8397
0.8099 0.8099 0.5495 0.4223 0.4223 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78170.77634698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82714812
PAW double counting = 82542.52402451 -82145.94022034
entropy T*S EENTRO = 0.15042095
eigenvalues EBANDS = -5193.28508268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58636261 eV
energy without entropy = -846.73678357 energy(sigma->0) = -846.63650293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1092778E-02 (-0.1604536E-04)
number of electron 560.0000377 magnetization
augmentation part 41.6641073 magnetization
Broyden mixing:
rms(total) = 0.24494E-02 rms(broyden)= 0.24319E-02
rms(prec ) = 0.30074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
5.6721 2.6328 2.4528 1.7188 1.0680 1.0680 1.1114 1.1114 1.0191 1.0191
0.8235 0.8235 0.6345 0.5688 0.4223 0.4223 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78172.63972071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82994829
PAW double counting = 82546.94862776 -82150.36632621
entropy T*S EENTRO = 0.15042188
eigenvalues EBANDS = -5191.42410020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58745539 eV
energy without entropy = -846.73787727 energy(sigma->0) = -846.63759602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.6636433E-03 (-0.9965624E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6643072 magnetization
Broyden mixing:
rms(total) = 0.14937E-02 rms(broyden)= 0.14858E-02
rms(prec ) = 0.18928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
6.7156 2.8737 2.5889 1.7174 1.2560 1.2560 1.0977 1.0977 1.0120 0.8176
0.8176 0.8362 0.8362 0.6587 0.5648 0.4223 0.4223 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78173.43137961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82678186
PAW double counting = 82550.81420343 -82154.23272286
entropy T*S EENTRO = 0.15023364
eigenvalues EBANDS = -5190.62892930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58811904 eV
energy without entropy = -846.73835268 energy(sigma->0) = -846.63819692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.3856570E-03 (-0.3872997E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6644749 magnetization
Broyden mixing:
rms(total) = 0.12711E-02 rms(broyden)= 0.12622E-02
rms(prec ) = 0.15315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4091
7.1437 2.9986 2.5461 2.0741 1.2376 1.2376 1.0606 1.0606 1.0297 0.9258
0.9258 0.8024 0.8024 0.7071 0.4222 0.4222 0.5760 0.5760 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78173.86334580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82483125
PAW double counting = 82553.84317754 -82157.26248032
entropy T*S EENTRO = 0.15006527
eigenvalues EBANDS = -5190.19444643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58850469 eV
energy without entropy = -846.73856996 energy(sigma->0) = -846.63852645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1373775E-03 (-0.1661223E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6644490 magnetization
Broyden mixing:
rms(total) = 0.77965E-03 rms(broyden)= 0.77821E-03
rms(prec ) = 0.89901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
7.1805 3.0056 2.4859 2.1915 1.1958 1.1958 0.8661 0.8661 1.1540 1.1540
1.0487 0.9176 0.9176 0.7756 0.7756 0.2247 0.4223 0.4223 0.5470 0.5470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78174.00604446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82506334
PAW double counting = 82551.83619833 -82155.25557855
entropy T*S EENTRO = 0.15006421
eigenvalues EBANDS = -5190.05203872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58864207 eV
energy without entropy = -846.73870628 energy(sigma->0) = -846.63866347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6852801E-04 (-0.5643824E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6644334 magnetization
Broyden mixing:
rms(total) = 0.45375E-03 rms(broyden)= 0.45328E-03
rms(prec ) = 0.56012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
7.5191 3.4757 2.5386 2.1386 2.1386 1.1962 1.1962 1.0817 1.0817 0.8760
0.8760 0.9224 0.9224 0.8654 0.8654 0.2247 0.6754 0.4223 0.4223 0.5544
0.5544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78174.03738530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82552628
PAW double counting = 82550.44575889 -82153.86499146
entropy T*S EENTRO = 0.15005364
eigenvalues EBANDS = -5190.02136644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58871060 eV
energy without entropy = -846.73876424 energy(sigma->0) = -846.63872848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.8996869E-04 (-0.6581026E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6644018 magnetization
Broyden mixing:
rms(total) = 0.45198E-03 rms(broyden)= 0.45048E-03
rms(prec ) = 0.61305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
7.7737 3.7875 2.5923 2.4537 1.9484 1.1819 1.1819 1.0398 1.0398 0.8548
0.8548 1.0421 1.0421 0.8947 0.8947 0.7733 0.2247 0.4223 0.4223 0.6513
0.5627 0.5627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78174.06085867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82563159
PAW double counting = 82550.40049514 -82153.81984015
entropy T*S EENTRO = 0.14998047
eigenvalues EBANDS = -5189.99790275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58880057 eV
energy without entropy = -846.73878104 energy(sigma->0) = -846.63879406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1663765E-04 (-0.4129184E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6643804 magnetization
Broyden mixing:
rms(total) = 0.27590E-03 rms(broyden)= 0.27329E-03
rms(prec ) = 0.30481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
7.8020 3.8195 2.6275 2.6275 1.8143 1.1632 1.1632 1.1867 1.1867 0.8736
0.8736 1.0131 1.0131 0.9529 0.9529 0.7144 0.7144 0.2247 0.4223 0.4223
0.6240 0.5612 0.5612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78174.09142797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82597149
PAW double counting = 82549.39308410 -82152.81220732
entropy T*S EENTRO = 0.14997871
eigenvalues EBANDS = -5189.96791001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58881720 eV
energy without entropy = -846.73879592 energy(sigma->0) = -846.63881011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.6411712E-05 (-0.1105701E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6643804 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.19652280
-Hartree energ DENC = -78174.08436309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82584343
PAW double counting = 82548.96921436 -82152.38819065
entropy T*S EENTRO = 0.14995925
eigenvalues EBANDS = -5189.97498071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58882362 eV
energy without entropy = -846.73878287 energy(sigma->0) = -846.63881003
--------------------------------------------------------------------------------------------------------
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 -90.0944 2 -90.1102 3 -90.1420 4 -89.9202 5 -89.9672
6 -90.1053 7 -90.2701 8 -90.0441 9 -90.0648 10 -89.6118
11 -89.9196 12 -90.2180 13 -90.1029 14 -90.0066 15 -90.2173
16 -90.0708 17 -90.9433 18 -89.9241 19 -90.1894 20 -90.0741
21 -90.2462 22 -90.0121 23 -89.9976 24 -90.5262 25 -89.9249
26 -90.3302 27 -90.0850 28 -91.0696 29 -90.6371 30 -90.3822
31 -90.1316 32 -75.4744 33 -76.0868 34 -75.9855 35 -76.0190
36 -76.4690 37 -75.9462 38 -75.9802 39 -75.6442 40 -75.9864
41 -76.1367 42 -76.0077 43 -75.7432 44 -75.9713 45 -76.2567
46 -75.9463 47 -76.4708 48 -75.4568 49 -75.9334 50 -75.9399
51 -75.8310 52 -76.4557 53 -76.0566 54 -75.9970 55 -76.1075
56 -75.9938 57 -76.0836 58 -76.0036 59 -76.1539 60 -75.9396
61 -75.9096 62 -76.3311 63 -75.4632 64 -76.2554 65 -75.9474
66 -76.6994 67 -76.5021 68 -76.2019 69 -75.9486 70 -76.3828
71 -76.0066 72 -76.1874 73 -76.0000 74 -76.3398 75 -76.0119
76 -76.4926 77 -76.0622 78 -76.1912 79 -75.4611 80 -75.8793
81 -75.9284 82 -76.3850 83 -76.5069 84 -75.9866 85 -75.9771
86 -76.7112 87 -76.0162 88 -76.3151 89 -76.0124 90 -76.2344
91 -75.9483 92 -76.0040 93 -75.9612 94 -75.7827 95 -76.2494
96 -76.1891 97 -76.1422 98 -76.1316 99 -75.7387 100 -75.7683
101 -75.9666 102 -38.9541 103 -40.6999 104 -38.9673 105 -40.6788
106 -38.9364 107 -40.7273 108 -38.9548 109 -40.7332 110 -40.1887
111 -40.2358 112 -40.4049 113 -39.9859 114 -39.7697 115 -40.0846
116 -40.2459 117 -39.9932
E-fermi : -2.3045 XC(G=0): -6.1316 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1939 2.00000
2 -21.6802 2.00000
3 -21.6175 2.00000
4 -21.5217 2.00000
5 -21.4941 2.00000
6 -21.3741 2.00000
7 -21.3707 2.00000
8 -21.3458 2.00000
9 -21.3149 2.00000
10 -21.2767 2.00000
11 -21.2675 2.00000
12 -21.2501 2.00000
13 -21.1724 2.00000
14 -21.1085 2.00000
15 -21.0081 2.00000
16 -20.9616 2.00000
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19 -20.8130 2.00000
20 -20.7972 2.00000
21 -20.7698 2.00000
22 -20.7635 2.00000
23 -20.7484 2.00000
24 -20.6859 2.00000
25 -20.5788 2.00000
26 -20.5151 2.00000
27 -20.4409 2.00000
28 -20.4028 2.00000
29 -20.3368 2.00000
30 -20.3205 2.00000
31 -20.3082 2.00000
32 -20.2754 2.00000
33 -20.2372 2.00000
34 -20.1812 2.00000
35 -20.1565 2.00000
36 -20.1160 2.00000
37 -20.0933 2.00000
38 -20.0709 2.00000
39 -20.0527 2.00000
40 -20.0240 2.00000
41 -19.9821 2.00000
42 -19.9329 2.00000
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44 -19.9069 2.00000
45 -19.8711 2.00000
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52 -19.7187 2.00000
53 -19.7024 2.00000
54 -19.6850 2.00000
55 -19.6675 2.00000
56 -19.6640 2.00000
57 -19.6565 2.00000
58 -19.6508 2.00000
59 -19.6361 2.00000
60 -19.6357 2.00000
61 -19.6268 2.00000
62 -19.6180 2.00000
63 -19.6142 2.00000
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65 -19.5814 2.00000
66 -19.5674 2.00000
67 -19.5545 2.00000
68 -19.5480 2.00000
69 -19.5450 2.00000
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72 -11.0934 2.00000
73 -11.0088 2.00000
74 -10.7622 2.00000
75 -10.7490 2.00000
76 -10.7125 2.00000
77 -10.6926 2.00000
78 -10.6516 2.00000
79 -10.6216 2.00000
80 -10.4796 2.00000
81 -10.3251 2.00000
82 -9.9658 2.00000
83 -9.9506 2.00000
84 -9.8802 2.00000
85 -9.7759 2.00000
86 -9.7594 2.00000
87 -9.7430 2.00000
88 -9.6828 2.00000
89 -9.6685 2.00000
90 -9.5731 2.00000
91 -9.5566 2.00000
92 -9.2340 2.00000
93 -9.0000 2.00000
94 -8.8987 2.00000
95 -8.8612 2.00000
96 -8.7955 2.00000
97 -8.7383 2.00000
98 -8.7192 2.00000
99 -8.6154 2.00000
100 -8.5680 2.00000
101 -8.5370 2.00000
102 -8.4988 2.00000
103 -8.4063 2.00000
104 -8.3376 2.00000
105 -8.2875 2.00000
106 -8.2286 2.00000
107 -8.1589 2.00000
108 -8.1074 2.00000
109 -8.0263 2.00000
110 -8.0170 2.00000
111 -8.0057 2.00000
112 -7.9866 2.00000
113 -7.8978 2.00000
114 -7.8788 2.00000
115 -7.8709 2.00000
116 -7.8261 2.00000
117 -7.8149 2.00000
118 -7.7985 2.00000
119 -7.7447 2.00000
120 -7.7163 2.00000
121 -7.6906 2.00000
122 -7.6440 2.00000
123 -7.6414 2.00000
124 -7.6013 2.00000
125 -7.5523 2.00000
126 -7.5277 2.00000
127 -7.5072 2.00000
128 -7.4740 2.00000
129 -7.4549 2.00000
130 -7.4278 2.00000
131 -7.3980 2.00000
132 -7.3939 2.00000
133 -7.3420 2.00000
134 -7.3299 2.00000
135 -7.3287 2.00000
136 -7.2379 2.00000
137 -7.1860 2.00000
138 -7.1633 2.00000
139 -6.9549 2.00000
140 -6.8644 2.00000
141 -6.7157 2.00000
142 -6.3429 2.00000
143 -6.0562 2.00000
144 -5.8066 2.00000
145 -5.7384 2.00000
146 -5.6607 2.00000
147 -5.6580 2.00000
148 -5.5797 2.00000
149 -5.4955 2.00000
150 -5.4653 2.00000
151 -5.4187 2.00000
152 -5.4029 2.00000
153 -5.3807 2.00000
154 -5.3448 2.00000
155 -5.3299 2.00000
156 -5.2845 2.00000
157 -5.2679 2.00000
158 -5.2657 2.00000
159 -5.2401 2.00000
160 -5.2110 2.00000
161 -5.1871 2.00000
162 -5.1505 2.00000
163 -5.1342 2.00000
164 -5.1211 2.00000
165 -5.1045 2.00000
166 -5.0834 2.00000
167 -5.0296 2.00000
168 -4.9909 2.00000
169 -4.9565 2.00000
170 -4.9276 2.00000
171 -4.9036 2.00000
172 -4.8826 2.00000
173 -4.8771 2.00000
174 -4.8330 2.00000
175 -4.8218 2.00000
176 -4.8055 2.00000
177 -4.7794 2.00000
178 -4.7530 2.00000
179 -4.7059 2.00000
180 -4.6958 2.00000
181 -4.6663 2.00000
182 -4.6395 2.00000
183 -4.6332 2.00000
184 -4.6169 2.00000
185 -4.5785 2.00000
186 -4.5590 2.00000
187 -4.5437 2.00000
188 -4.5341 2.00000
189 -4.5324 2.00000
190 -4.5116 2.00000
191 -4.4929 2.00000
192 -4.4375 2.00000
193 -4.4278 2.00000
194 -4.4085 2.00000
195 -4.3980 2.00000
196 -4.3913 2.00000
197 -4.3431 2.00000
198 -4.3337 2.00000
199 -4.3242 2.00000
200 -4.2744 2.00000
201 -4.2427 2.00000
202 -4.2015 2.00000
203 -4.1775 2.00000
204 -4.1554 2.00000
205 -4.1406 2.00000
206 -4.1239 2.00000
207 -4.1076 2.00000
208 -4.0770 2.00000
209 -4.0592 2.00000
210 -4.0396 2.00000
211 -4.0321 2.00000
212 -4.0151 2.00000
213 -3.9727 2.00000
214 -3.9027 2.00000
215 -3.8783 2.00000
216 -3.8620 2.00000
217 -3.8379 2.00000
218 -3.8055 2.00000
219 -3.7791 2.00000
220 -3.7693 2.00000
221 -3.7574 2.00000
222 -3.7282 2.00000
223 -3.7082 2.00000
224 -3.6843 2.00000
225 -3.6550 2.00000
226 -3.6214 2.00000
227 -3.6100 2.00000
228 -3.5878 2.00000
229 -3.5795 2.00000
230 -3.5710 2.00000
231 -3.5565 2.00000
232 -3.5487 2.00000
233 -3.5364 2.00000
234 -3.4769 2.00000
235 -3.4724 2.00000
236 -3.4199 2.00000
237 -3.4126 2.00000
238 -3.4010 2.00000
239 -3.3759 2.00000
240 -3.3635 2.00000
241 -3.3566 2.00000
242 -3.3116 2.00000
243 -3.2930 2.00000
244 -3.2731 2.00000
245 -3.2426 2.00000
246 -3.2084 2.00000
247 -3.1857 2.00000
248 -3.1637 2.00000
249 -3.1527 2.00000
250 -3.1482 2.00000
251 -3.1204 2.00000
252 -3.1031 2.00000
253 -3.0783 2.00000
254 -3.0481 2.00000
255 -3.0221 2.00000
256 -3.0007 2.00001
257 -2.9928 2.00001
258 -2.9599 2.00004
259 -2.9572 2.00004
260 -2.9391 2.00007
261 -2.9313 2.00009
262 -2.8982 2.00022
263 -2.8804 2.00036
264 -2.8575 2.00066
265 -2.8484 2.00082
266 -2.7983 2.00266
267 -2.7514 2.00698
268 -2.7368 2.00918
269 -2.6922 2.01941
270 -2.6633 2.02935
271 -2.6567 2.03196
272 -2.6011 2.05683
273 -2.5500 2.07091
274 -2.5426 2.07054
275 -2.5043 2.05003
276 -2.4900 2.03174
277 -2.4560 1.95652
278 -2.4301 1.86421
279 -2.4027 1.73026
280 -2.3947 1.68356
281 2.7056 -0.00000
282 3.1109 0.00000
283 3.6524 0.00000
284 4.0502 0.00000
285 4.3659 0.00000
286 4.3836 0.00000
287 4.4768 0.00000
288 4.5752 0.00000
289 4.6710 0.00000
290 4.8558 0.00000
291 4.9925 0.00000
292 5.0739 0.00000
293 5.1035 0.00000
294 5.2551 0.00000
295 5.2971 0.00000
296 5.3481 0.00000
297 5.3951 0.00000
298 5.4520 0.00000
299 5.5154 0.00000
300 5.5565 0.00000
301 5.5799 0.00000
302 5.7362 0.00000
303 5.7888 0.00000
304 5.8268 0.00000
305 5.8921 0.00000
306 5.9585 0.00000
307 6.0275 0.00000
308 6.1299 0.00000
309 6.1512 0.00000
310 6.2352 0.00000
311 6.2398 0.00000
312 6.2794 0.00000
313 6.3290 0.00000
314 6.3794 0.00000
315 6.4282 0.00000
316 6.4398 0.00000
317 6.4755 0.00000
318 6.4980 0.00000
319 6.5464 0.00000
320 6.5707 0.00000
321 6.6170 0.00000
322 6.6236 0.00000
323 6.6407 0.00000
324 6.7101 0.00000
325 6.7310 0.00000
326 6.7830 0.00000
327 6.7951 0.00000
328 6.8231 0.00000
329 6.8588 0.00000
330 6.8938 0.00000
331 6.9186 0.00000
332 6.9465 0.00000
333 6.9601 0.00000
334 7.0082 0.00000
335 7.0237 0.00000
336 7.0744 0.00000
337 7.1058 0.00000
338 7.1221 0.00000
339 7.1348 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1749 2.00000
2 -21.7139 2.00000
3 -21.5863 2.00000
4 -21.5262 2.00000
5 -21.4583 2.00000
6 -21.4425 2.00000
7 -21.4031 2.00000
8 -21.3385 2.00000
9 -21.2736 2.00000
10 -21.2570 2.00000
11 -21.2316 2.00000
12 -21.1892 2.00000
13 -21.1528 2.00000
14 -21.1369 2.00000
15 -21.1203 2.00000
16 -21.0778 2.00000
17 -21.0254 2.00000
18 -20.9759 2.00000
19 -20.7885 2.00000
20 -20.7708 2.00000
21 -20.7374 2.00000
22 -20.7127 2.00000
23 -20.6605 2.00000
24 -20.6197 2.00000
25 -20.4941 2.00000
26 -20.4783 2.00000
27 -20.4454 2.00000
28 -20.4243 2.00000
29 -20.4115 2.00000
30 -20.3675 2.00000
31 -20.2695 2.00000
32 -20.2373 2.00000
33 -20.1741 2.00000
34 -20.1696 2.00000
35 -20.1513 2.00000
36 -20.1450 2.00000
37 -20.1175 2.00000
38 -20.0577 2.00000
39 -20.0258 2.00000
40 -20.0108 2.00000
41 -19.9681 2.00000
42 -19.9324 2.00000
43 -19.9045 2.00000
44 -19.8832 2.00000
45 -19.8674 2.00000
46 -19.8523 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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57555.19512 57696.99481-69090.18241 25.61407 286.58589 -217.00326
Hartree 67689.77706 67426.47484-56942.18824 35.06157 280.92192 -102.13685
E(xc) -2611.28484 -2609.18307 -2610.97234 0.88931 -0.08704 -0.50262
Local ************************118139.84366 -35.69327 -569.45482 279.06836
n-local -802.01009 -794.13401 -777.81915 -8.87054 -1.15549 -2.17783
augment 337.19326 330.63957 328.80628 -0.48083 0.29012 2.71347
Kinetic 10564.07781 10458.92589 10427.62937 -9.66723 3.26873 41.11597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2279207 -25.0986330 -41.2856499 6.8530694 0.3693107 1.0772515
in kB -10.9677825 -18.0770805 -29.7356441 4.9358659 0.2659929 0.7758814
external PRESSURE = -19.5935024 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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-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.166E-03 -.274E-03 0.154E-02
-.774E+02 -.455E+02 0.116E+03 0.955E+02 0.569E+02 -.129E+03 -.180E+02 -.114E+02 0.136E+02 -.373E-03 -.900E-04 -.159E-02
-.327E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.376E-03 -.753E-04 -.162E-03
-.641E+02 -.106E+03 -.482E+03 0.724E+02 0.130E+03 0.477E+03 -.828E+01 -.243E+02 0.540E+01 -.693E-03 -.322E-03 -.524E-03
-.840E-01 0.700E+02 0.696E+03 0.504E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.422E-03 -.246E-03 0.756E-03
0.789E+01 0.612E+02 -.124E+03 -.121E+02 -.769E+02 0.110E+03 0.529E+01 0.154E+02 0.122E+02 -.102E-02 -.293E-03 -.137E-02
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.424E-03 -.272E-03 0.118E-02
-.246E+01 -.147E+03 -.322E+03 -.473E+01 0.168E+03 0.336E+03 0.717E+01 -.211E+02 -.140E+02 -.247E-04 0.818E-04 -.154E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.905E-03 0.569E-05 -.853E-03
0.217E+02 0.222E+03 -.892E+03 -.279E+02 -.246E+03 0.907E+03 0.624E+01 0.239E+02 -.149E+02 0.242E-03 0.117E-03 0.755E-04
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.109E-03 0.759E-05 -.954E-03
0.813E+02 0.121E+03 -.992E+03 -.938E+02 -.124E+03 0.102E+04 0.124E+02 0.301E+01 -.289E+02 0.292E-03 0.248E-03 0.894E-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 -.297E-03 -.237E-03 0.227E-02
0.446E+02 -.573E+02 -.112E+03 -.558E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.155E-03 0.128E-03 -.182E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.264E-03 0.877E-04 0.422E-03
0.992E+01 0.334E+01 -.491E+03 -.111E+02 -.180E+02 0.481E+03 0.116E+01 0.146E+02 0.106E+02 -.560E-03 0.109E-03 -.975E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.186E-03 0.811E-03 0.162E-02
-.605E+02 -.363E+02 0.812E+02 0.756E+02 0.483E+02 -.942E+02 -.151E+02 -.119E+02 0.129E+02 -.401E-03 0.161E-03 -.154E-02
-.508E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.333E-03 0.164E-03 -.367E-03
-.108E+03 0.610E+02 -.643E+03 0.127E+03 -.688E+02 0.651E+03 -.187E+02 0.777E+01 -.758E+01 -.550E-03 0.279E-03 -.678E-03
0.442E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.484E-03 0.401E-03 0.529E-03
0.479E+02 0.638E+02 -.180E+03 -.618E+02 -.770E+02 0.164E+03 0.130E+02 0.134E+02 0.174E+02 -.796E-03 0.227E-03 -.142E-02
0.126E+01 -.920E+02 0.656E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.419E-03 0.292E-03 0.887E-03
0.274E+02 0.171E+02 -.389E+03 -.375E+02 -.104E+02 0.401E+03 0.102E+02 -.663E+01 -.122E+02 -.108E-03 0.164E-03 -.148E-02
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.970E+01 0.738E+01 -.145E+02 -.811E-03 -.325E-04 -.865E-03
0.871E+02 -.114E+03 -.651E+03 -.107E+03 0.114E+03 0.632E+03 0.194E+02 -.329E+00 0.194E+02 0.597E-03 -.380E-03 -.594E-04
-.234E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.188E-04 0.136E-03 -.787E-03
0.232E+02 -.124E+03 -.863E+03 0.424E+01 0.102E+03 0.865E+03 -.275E+02 0.216E+02 -.937E+00 -.579E-04 -.193E-03 0.725E-03
0.858E+02 0.910E+02 -.919E+03 -.952E+02 -.945E+02 0.933E+03 0.945E+01 0.354E+01 -.139E+02 0.168E-03 -.685E-03 0.108E-02
0.146E+02 -.232E+02 -.508E+03 -.353E+02 0.497E+02 0.501E+03 0.207E+02 -.265E+02 0.692E+01 0.966E-03 -.320E-03 -.663E-03
-.782E+02 -.170E+03 -.945E+03 0.107E+03 0.164E+03 0.971E+03 -.284E+02 0.600E+01 -.258E+02 -.200E-03 0.116E-03 0.298E-03
-.119E+03 0.596E+01 -.920E+03 0.142E+03 0.248E+02 0.930E+03 -.229E+02 -.308E+02 -.104E+02 -.308E-03 -.428E-03 0.124E-02
0.734E+02 -.145E+03 -.681E+03 -.851E+02 0.168E+03 0.654E+03 0.117E+02 -.221E+02 0.268E+02 -.383E-03 -.165E-03 0.406E-04
-.110E+03 0.109E+03 -.921E+03 0.107E+03 -.145E+03 0.932E+03 0.277E+01 0.368E+02 -.115E+02 0.366E-03 -.940E-03 0.123E-02
0.151E+03 -.137E+03 -.848E+03 -.181E+03 0.158E+03 0.831E+03 0.302E+02 -.210E+02 0.169E+02 -.663E-04 -.663E-03 0.135E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.457E-04 -.934E-04 0.152E-03
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.180E-04 -.920E-04 0.102E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.709E-04 0.549E-04 0.241E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.621E-05 0.169E-03 0.772E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.448E-04 -.292E-04 0.243E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.601E-04 -.764E-04 0.904E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.563E-04 0.166E-04 0.342E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.617E-04 0.173E-03 0.101E-03
-.273E+02 0.400E+02 -.282E+02 0.326E+02 -.434E+02 0.235E+02 -.526E+01 0.337E+01 0.465E+01 0.197E-03 -.920E-04 -.278E-03
0.451E+02 0.544E+02 -.940E+02 -.509E+02 -.590E+02 0.906E+02 0.574E+01 0.464E+01 0.343E+01 -.101E-03 0.737E-04 -.389E-04
0.496E+02 -.742E+02 -.146E+03 -.547E+02 0.807E+02 0.146E+03 0.508E+01 -.652E+01 0.497E+00 0.366E-04 0.954E-05 0.423E-04
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.219E+01 0.778E+01 -.305E+00 -.694E-04 0.784E-04 0.190E-03
0.236E+02 -.597E+01 -.193E+03 -.279E+02 0.352E+01 0.200E+03 0.434E+01 0.245E+01 -.635E+01 -.254E-03 -.186E-03 0.332E-03
-.754E+02 -.541E+02 -.162E+03 0.814E+02 0.596E+02 0.164E+03 -.603E+01 -.551E+01 -.126E+01 0.234E-04 -.163E-03 0.172E-03
-.605E+01 -.389E+01 -.196E+03 0.810E+01 0.304E+01 0.203E+03 -.206E+01 0.857E+00 -.788E+01 -.485E-04 -.107E-03 0.497E-04
0.350E+02 -.767E+02 -.202E+03 -.369E+02 0.816E+02 0.208E+03 0.206E+01 -.512E+01 -.611E+01 -.726E-04 0.204E-03 0.455E-03
-----------------------------------------------------------------------------------------------
-.916E+02 -.844E+02 0.486E+02 0.533E-12 0.114E-12 -.284E-13 0.915E+02 0.844E+02 -.486E+02 0.281E-02 -.273E-02 -.215E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.036411 0.025166 0.024722
3.58065 1.22216 7.20237 -0.058548 -0.053594 0.026750
2.96124 0.87657 14.28083 0.030653 -0.016814 -0.032007
0.91763 3.88766 3.51309 -0.025671 -0.007510 0.093057
0.84938 3.73618 10.84339 -0.202749 0.291657 -0.623299
3.36384 3.62790 5.36278 0.018434 0.007432 0.073692
3.31990 3.42289 12.58539 -0.020890 -0.000925 0.078014
1.19462 6.16473 8.95528 -0.037650 -0.138851 0.108623
3.63807 6.09720 7.19090 0.023312 0.018458 0.109000
3.08403 5.83500 14.38372 -0.108708 -0.029578 -0.143853
1.04515 8.74535 3.44062 0.020578 -0.006429 0.100501
0.79931 8.55019 10.86674 0.204178 -0.058217 -0.053153
3.44327 8.50887 5.35962 -0.006525 -0.042000 0.105325
3.30377 8.20360 12.61796 0.012915 0.001391 -0.005143
6.02722 1.70194 9.06670 0.055569 -0.095031 -0.220523
8.41137 0.97806 7.22696 0.067107 0.002571 0.009689
7.90764 1.19862 14.45595 -0.001469 -0.009814 0.022080
5.75312 3.60997 3.48643 0.012363 0.016188 0.092864
5.78579 4.15253 10.80634 -0.175810 0.879202 -0.311135
8.19149 3.40094 5.38287 0.024486 0.006070 0.092641
8.10282 3.44917 12.56174 0.012655 0.009295 0.019471
6.09912 6.62892 9.02959 -0.061136 -0.053244 0.121904
8.47371 5.90592 7.15372 -0.006425 0.034333 0.085899
7.93700 6.41336 15.31059 -0.023047 0.003889 0.004701
5.82431 8.48726 3.46446 -0.002479 0.014893 0.093455
5.68854 9.02657 10.85883 0.350682 -0.654827 0.537879
8.28989 8.29991 5.31138 0.006848 -0.008061 0.134021
8.12781 8.34583 12.77761 0.015312 0.032185 -0.029432
9.39389 3.79328 15.24024 -0.008670 -0.012806 0.026949
5.29413 2.13399 15.30917 -0.000966 -0.019874 -0.026513
6.08992 4.71541 16.91643 0.167296 -0.074463 0.029754
0.63546 0.18203 2.42785 -0.013206 -0.007410 -0.033436
0.73207 0.31376 10.27931 -0.120333 0.017962 -0.096455
2.87554 2.37976 6.29488 -0.006299 0.043356 -0.023381
2.98850 1.84521 12.95697 -0.004241 0.015383 -0.015528
1.44258 2.65182 2.52740 0.007173 0.005227 -0.044079
1.45982 2.72874 9.72879 -0.023429 -0.075979 -0.033745
4.01271 4.80434 6.28263 0.007315 -0.110825 -0.060876
3.44215 4.31503 13.94869 -0.012102 -0.017273 -0.014661
4.47080 3.04400 4.31939 0.059304 -0.023310 -0.054390
4.30768 3.68722 11.26732 -0.497170 -0.655061 1.333592
2.10813 4.27747 4.56105 -0.071716 0.018558 -0.058478
1.86433 3.95777 12.05641 0.003043 -0.007784 -0.003616
2.54297 0.71836 8.35384 0.042092 -0.000011 -0.027040
1.46662 0.73538 14.92050 0.000488 -0.000127 0.008984
0.07447 1.44374 7.88135 -0.019374 0.028078 -0.041516
8.72817 2.26134 15.41306 0.014828 0.050929 -0.002580
0.43282 5.10407 2.57692 0.003525 -0.001392 -0.021423
0.62879 5.16990 10.11027 -0.214746 0.096843 -0.311955
2.94232 7.26556 6.29074 -0.023235 0.084077 -0.069617
3.63250 6.70869 13.11437 -0.036383 0.006829 -0.032803
1.55355 7.46494 2.50534 0.000912 -0.013802 -0.036060
1.34154 7.61766 9.66182 -0.028679 0.083028 0.054692
4.04763 9.70253 6.29233 0.017295 -0.063804 -0.046003
3.62615 9.19964 13.86500 -0.018537 0.012242 0.024369
4.58206 7.92083 4.35471 0.065644 0.006865 -0.046710
4.22387 8.51366 11.33720 0.425728 0.293330 -0.549079
2.21342 9.14452 4.50882 -0.071267 0.020105 -0.059185
1.75645 8.46144 12.18085 -0.014942 0.034965 -0.001584
2.63791 5.65983 8.40368 0.022429 0.018896 -0.054283
0.21787 6.29261 7.66720 0.004221 0.043385 -0.052980
9.08321 5.31518 15.87009 0.057043 0.009035 -0.019323
5.37499 9.65934 2.45523 0.032387 -0.020008 -0.030513
5.54627 0.81586 10.35004 0.083667 -0.042843 0.237367
7.90330 1.93310 6.01566 -0.023427 0.065797 -0.032926
7.60707 1.95577 13.02729 -0.011870 0.008242 -0.001063
6.27660 2.34148 2.54339 -0.003145 -0.009350 -0.037340
6.35765 3.19769 9.61702 0.055698 -0.044312 0.197995
8.50401 4.36893 6.64983 -0.003342 -0.110050 -0.089011
8.91049 4.19498 13.73490 -0.015026 0.013002 -0.006742
9.43985 3.24281 4.36181 0.097219 -0.018097 -0.078076
9.16057 3.21527 11.41894 1.135194 -0.290539 -1.774054
6.91752 3.98328 4.56456 -0.073636 0.020760 -0.055923
6.81770 4.26267 12.05967 -0.017710 0.007764 -0.011658
7.33201 0.98390 8.43668 -0.100413 0.032120 0.061918
6.50061 0.97304 15.28346 0.024525 -0.047017 -0.014484
4.89063 1.84584 7.92346 0.037078 0.017100 0.049578
3.84118 1.44453 15.54374 -0.052098 0.007532 -0.006113
5.33828 4.79881 2.48351 0.016409 0.009835 -0.050359
5.66636 5.67604 10.26968 -0.181141 0.016955 -0.311853
7.98832 6.81285 5.89714 -0.019229 0.073966 -0.068327
8.01250 7.00995 13.75659 0.001398 -0.000667 -0.003501
6.31671 7.20436 2.52549 0.008108 -0.000575 -0.032432
6.25662 8.12866 9.63391 -0.011829 0.111014 -0.058654
8.60621 9.23844 6.60336 0.005555 -0.078153 -0.065082
8.60903 9.53898 13.91366 -0.008320 0.000314 -0.001846
9.53717 8.16664 4.29089 0.095735 -0.003948 -0.076268
9.06503 8.10797 11.39279 -0.926586 0.203874 1.952073
7.01990 8.89665 4.49628 -0.083339 0.052942 -0.079424
6.69400 8.85642 12.17132 0.010580 -0.001707 0.010671
7.50172 6.09504 8.43550 0.002827 -0.018472 -0.029798
6.54839 5.58667 15.58530 -0.008584 0.002618 0.018303
5.00684 6.67406 7.83667 -0.033592 0.013445 -0.083932
3.89053 6.02503 15.77429 -0.027159 0.280529 0.393937
5.46844 3.28871 16.41431 0.035315 0.059007 0.070808
5.29851 2.71050 13.76391 -0.016643 0.009507 -0.000923
8.11843 7.63701 16.38920 0.013355 0.027369 0.020342
1.17728 3.56527 15.73664 0.019334 -0.005285 -0.000951
1.53473 6.33907 14.55911 0.009562 -0.002684 -0.030830
7.39290 4.23456 17.82485 0.006825 0.044935 -0.028017
5.10749 5.55631 17.94206 0.047719 -0.037672 0.198482
0.94317 1.12583 2.52410 -0.000805 -0.005342 0.006060
1.88421 2.93589 1.71068 0.006815 -0.012332 0.020431
0.87289 5.99837 2.57787 -0.000537 -0.008365 0.011567
1.98471 7.71363 1.67129 0.001113 -0.009701 0.035258
5.71013 0.85173 2.54231 0.001193 -0.014718 -0.011699
6.65283 2.60701 1.68821 0.002011 -0.006639 0.025979
5.71277 5.72099 2.54868 0.005505 -0.007080 0.008961
6.70632 7.45709 1.67235 0.007944 -0.012046 0.031801
5.97546 2.27003 13.20170 -0.011275 0.019714 0.012221
0.79113 0.17785 14.48617 -0.024833 -0.006105 -0.005794
7.50998 8.39065 16.30362 0.024856 0.011614 0.021088
1.42231 2.61550 15.75956 -0.004113 0.031033 -0.001665
1.03024 6.02584 15.33662 -0.017181 0.007846 -0.013804
8.08424 4.90465 17.96244 0.005104 -0.058714 -0.009862
5.37647 5.43673 18.87147 -0.015711 -0.002020 -0.150518
3.62016 6.64472 16.47649 0.097898 -0.247398 -0.288187
-----------------------------------------------------------------------------------
total drift: -0.016336 -0.015043 0.032375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5888236164 eV
energy without entropy= -846.7387828710 energy(sigma->0) = -846.63881003
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.117
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 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.994 0.509 2.135
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
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 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.010
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 0.427 1.912
29 0.622 0.949 0.467 2.039
30 0.626 0.975 0.495 2.096
31 0.621 0.949 0.469 2.039
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 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 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 2.991 0.007 4.237
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 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 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 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.976 0.010 4.226
95 1.229 3.002 0.005 4.235
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 4.213
100 1.245 2.951 0.011 4.207
101 1.247 2.946 0.011 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.153 0.006 0.000 0.159
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.14 239.31 16.12 363.57
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1093.378
User time (sec): 887.324
System time (sec): 206.054
Elapsed time (sec): 1094.070
Maximum memory used (kb): 944924.
Average memory used (kb): N/A
Minor page faults: 334821
Major page faults: 0
Voluntary context switches: 25398