iterations/neb0_image09_iter74_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 2025.07.02 00:10:30
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 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 0.315 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 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.626 0.484 0.722- 95 1.63 101 1.65 92 1.65 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.352 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 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 0.371 0.688 0.559- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.870 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.547 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.201 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.519- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.673 0.574 0.666- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.672- 117 0.97 10 1.62
95 0.562 0.338 0.701- 30 1.61 31 1.63
96 0.543 0.279 0.588- 110 0.98 30 1.65
97 0.834 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.367 0.672- 113 0.98 29 1.62
99 0.157 0.650 0.621- 114 0.98 10 1.64
100 0.760 0.435 0.761- 115 0.97 31 1.66
101 0.524 0.569 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 0.234 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.105 0.619 0.654- 99 0.98
115 0.831 0.504 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.371 0.680 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
0.303504900 0.089936810 0.609468130
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340678240 0.351006920 0.537181760
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315390480 0.598808280 0.613537400
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338657600 0.842281940 0.538526490
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811213010 0.123449920 0.617258630
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831619800 0.354219550 0.536245920
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814705820 0.659060960 0.653733120
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834027720 0.857022370 0.545400010
0.964207940 0.389965100 0.650574490
0.542881010 0.219387780 0.653653400
0.626209480 0.483604860 0.722406540
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306074580 0.189099610 0.552810260
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352425160 0.442684510 0.595316710
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191337940 0.406068640 0.514573640
0.260968990 0.073721060 0.356579720
0.150127200 0.075145200 0.636834160
0.007642540 0.148162020 0.336411780
0.895600680 0.232876920 0.658009460
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370527290 0.688097780 0.559065720
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372084610 0.943976670 0.591930690
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180030010 0.870046810 0.520020360
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932970030 0.546533600 0.677336300
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780215740 0.201365610 0.556312730
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914186200 0.431051100 0.586324220
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699633940 0.437612150 0.514731710
0.752439570 0.100971920 0.360115750
0.666638350 0.099957080 0.652439010
0.501895550 0.189427200 0.338209490
0.393161990 0.149532890 0.663409850
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822004320 0.719873250 0.587289060
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882968900 0.979269110 0.594068260
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686914140 0.909013470 0.519495680
0.769855280 0.625497020 0.360065400
0.672595730 0.573935080 0.665826400
0.513820880 0.684917630 0.334504850
0.399483340 0.618749750 0.672450160
0.562443320 0.337527710 0.700981600
0.542815730 0.278579080 0.587627730
0.834338910 0.784631250 0.699777810
0.121073870 0.366719620 0.671644450
0.156530480 0.650345970 0.621020140
0.759879220 0.435248750 0.761152950
0.524057320 0.568604150 0.766138940
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
0.612649950 0.233818830 0.563683390
0.080535230 0.018147980 0.618317290
0.771863520 0.862063190 0.696506280
0.146312060 0.269402820 0.672742720
0.104824940 0.619005500 0.654355830
0.831070910 0.503569000 0.766844160
0.552474530 0.557904590 0.805560150
0.370857020 0.679995630 0.703091180
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
0.30350490 0.08993681 0.60946813
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34067824 0.35100692 0.53718176
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31539048 0.59880828 0.61353740
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33865760 0.84228194 0.53852649
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81121301 0.12344992 0.61725863
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83161980 0.35421955 0.53624592
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81470582 0.65906096 0.65373312
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83402772 0.85702237 0.54540001
0.96420794 0.38996510 0.65057449
0.54288101 0.21938778 0.65365340
0.62620948 0.48360486 0.72240654
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30607458 0.18909961 0.55281026
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35242516 0.44268451 0.59531671
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19133794 0.40606864 0.51457364
0.26096899 0.07372106 0.35657972
0.15012720 0.07514520 0.63683416
0.00764254 0.14816202 0.33641178
0.89560068 0.23287692 0.65800946
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37052729 0.68809778 0.55906572
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37208461 0.94397667 0.59193069
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18003001 0.87004681 0.52002036
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93297003 0.54653360 0.67733630
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78021574 0.20136561 0.55631273
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91418620 0.43105110 0.58632422
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69963394 0.43761215 0.51473171
0.75243957 0.10097192 0.36011575
0.66663835 0.09995708 0.65243901
0.50189555 0.18942720 0.33820949
0.39316199 0.14953289 0.66340985
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82200432 0.71987325 0.58728906
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88296890 0.97926911 0.59406826
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68691414 0.90901347 0.51949568
0.76985528 0.62549702 0.36006540
0.67259573 0.57393508 0.66582640
0.51382088 0.68491763 0.33450485
0.39948334 0.61874975 0.67245016
0.56244332 0.33752771 0.70098160
0.54281573 0.27857908 0.58762773
0.83433891 0.78463125 0.69977781
0.12107387 0.36671962 0.67164445
0.15653048 0.65034597 0.62102014
0.75987922 0.43524875 0.76115295
0.52405732 0.56860415 0.76613894
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
0.61264995 0.23381883 0.56368339
0.08053523 0.01814798 0.61831729
0.77186352 0.86206319 0.69650628
0.14631206 0.26940282 0.67274272
0.10482494 0.61900550 0.65435583
0.83107091 0.50356900 0.76684416
0.55247453 0.55790459 0.80556015
0.37085702 0.67999563 0.70309118
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95744887 0.87637306 14.27842432
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31967779 3.42032375 12.58492238
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07326576 5.83497950 14.37375788
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.29998802 8.20746475 12.61642628
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90471916 1.20293552 14.46093766
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10356945 3.45162865 12.56299782
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93875422 6.42210089 15.31545034
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12703299 8.35110022 12.77745691
9.39555071 3.79994472 15.24145097
5.29000628 2.13778473 15.31358269
6.10198556 4.71240051 16.92430925
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98248865 1.84264711 12.95106187
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43414354 4.31365952 13.94688938
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86445812 3.95686277 12.05526657
2.54296535 0.71836160 8.35383557
1.46288748 0.73223888 14.91954691
0.07447136 1.44373813 7.88134753
8.72701962 2.26922723 15.41563507
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.61053648 6.70504496 13.09761279
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62571151 9.19841075 13.86756279
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75427003 8.47801453 12.18287059
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09115852 5.32559829 15.86841809
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60267184 1.96217094 13.03311662
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90812287 4.20029985 13.73621620
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81745699 4.26423283 12.05896979
7.33201195 0.98390270 8.43667655
6.49593741 0.97401377 15.28513235
4.89063085 1.84583925 7.92346370
3.83109624 1.45709633 15.54215367
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.00987314 7.01467531 13.75882017
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60393151 9.54231157 13.91764109
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69351119 8.85771814 12.17057855
7.50171620 6.09504312 8.43549697
6.55398802 5.59260708 15.59876783
5.00683508 6.67405656 7.83667258
3.89269350 6.02929556 15.75394716
5.48062769 3.28897802 16.42237261
5.28937017 2.71456370 13.76675442
8.13006533 7.64569798 16.39417060
1.17978253 3.57343333 15.73507125
1.52528309 6.33717924 14.54906111
7.40450628 4.24120310 17.83204774
5.10658222 5.54066079 17.94885792
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
5.96985716 2.27840550 13.20579408
0.78476105 0.17683972 14.48573961
7.52128514 8.40021958 16.31752625
1.42571153 2.62514729 15.76080117
1.02144776 6.03178767 15.33003899
8.09822089 4.90693748 17.96537959
5.38348861 5.43640085 18.87240541
3.61374948 6.62609502 16.47179518
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4223955E+04 (-0.2387668E+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 = 46148.60627616
-Hartree energ DENC = -76254.12676727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92083747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00815128
eigenvalues EBANDS = -1943.51321410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.95519993 eV
energy without entropy = 4223.94704865 energy(sigma->0) = 4223.95248284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654316E+04 (-0.4555784E+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 = 46148.60627616
-Hartree energ DENC = -76254.12676727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92083747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02053250
eigenvalues EBANDS = -6597.84135266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.36055740 eV
energy without entropy = -430.38108990 energy(sigma->0) = -430.36740157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126647E+03 (-0.5105005E+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 = 46148.60627616
-Hartree energ DENC = -76254.12676727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92083747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18749895
eigenvalues EBANDS = -7110.67306459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.02530288 eV
energy without entropy = -943.21280183 energy(sigma->0) = -943.08780253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222577E+02 (-0.1218076E+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 = 46148.60627616
-Hartree energ DENC = -76254.12676727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92083747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19143107
eigenvalues EBANDS = -7122.90276267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25106884 eV
energy without entropy = -955.44249991 energy(sigma->0) = -955.31487920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4024955E+00 (-0.4019625E+00)
number of electron 560.0000401 magnetization
augmentation part 51.8794969 magnetization
Broyden mixing:
rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01
rms(prec ) = 0.84383E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -76254.12676727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92083747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19124925
eigenvalues EBANDS = -7123.30507636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65356435 eV
energy without entropy = -955.84481361 energy(sigma->0) = -955.71731411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080107E+03 (-0.4716185E+02)
number of electron 560.0000338 magnetization
augmentation part 42.2390945 magnetization
Broyden mixing:
rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01
rms(prec ) = 0.37953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -77577.92186326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77658633
PAW double counting = 45910.92068387 -45514.28828241
entropy T*S EENTRO = 0.06480342
eigenvalues EBANDS = -5751.51823426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64285917 eV
energy without entropy = -847.70766259 energy(sigma->0) = -847.66446031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5570150E+00 (-0.1466899E+01)
number of electron 560.0000336 magnetization
augmentation part 41.5583942 magnetization
Broyden mixing:
rms(total) = 0.14751E+01 rms(broyden)= 0.14749E+01
rms(prec ) = 0.15054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
1.2836 1.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -77797.56820928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92370870
PAW double counting = 65542.17242235 -65145.22040646
entropy T*S EENTRO = 0.10624657
eigenvalues EBANDS = -5542.82305315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08584412 eV
energy without entropy = -847.19209069 energy(sigma->0) = -847.12125965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3468223E+00 (-0.1653479E+00)
number of electron 560.0000339 magnetization
augmentation part 41.7731538 magnetization
Broyden mixing:
rms(total) = 0.60608E+00 rms(broyden)= 0.60600E+00
rms(prec ) = 0.62465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
1.0722 1.0722 2.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -77913.11598237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96294334
PAW double counting = 75842.74783848 -75445.82984050
entropy T*S EENTRO = 0.05278475
eigenvalues EBANDS = -5430.88021274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73902187 eV
energy without entropy = -846.79180662 energy(sigma->0) = -846.75661678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9807940E-01 (-0.6679031E-01)
number of electron 560.0000339 magnetization
augmentation part 41.7025486 magnetization
Broyden mixing:
rms(total) = 0.12959E+00 rms(broyden)= 0.12950E+00
rms(prec ) = 0.14387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
2.4708 1.1952 1.0988 0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78032.62439063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24246178
PAW double counting = 83050.99929944 -82654.64226798
entropy T*S EENTRO = 0.07891306
eigenvalues EBANDS = -5316.01840530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64094246 eV
energy without entropy = -846.71985553 energy(sigma->0) = -846.66724682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2761897E-01 (-0.1382373E-01)
number of electron 560.0000339 magnetization
augmentation part 41.6668531 magnetization
Broyden mixing:
rms(total) = 0.10982E+00 rms(broyden)= 0.10955E+00
rms(prec ) = 0.12974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.4824 1.3234 1.0308 0.8202 0.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78064.01280069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18174155
PAW double counting = 83213.39661751 -82817.04226918
entropy T*S EENTRO = 0.12680536
eigenvalues EBANDS = -5285.58686519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61332350 eV
energy without entropy = -846.74012886 energy(sigma->0) = -846.65559195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.5359718E-02 (-0.9573649E-02)
number of electron 560.0000337 magnetization
augmentation part 41.6667156 magnetization
Broyden mixing:
rms(total) = 0.11942E+00 rms(broyden)= 0.11885E+00
rms(prec ) = 0.13601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
2.5402 1.2140 1.1009 0.9548 0.9548 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78071.38155567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28185579
PAW double counting = 83065.23250656 -82668.83622082
entropy T*S EENTRO = 0.13390402
eigenvalues EBANDS = -5278.36190081
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60796378 eV
energy without entropy = -846.74186780 energy(sigma->0) = -846.65259845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) : 0.5822525E-02 (-0.1157158E-01)
number of electron 560.0000338 magnetization
augmentation part 41.6715453 magnetization
Broyden mixing:
rms(total) = 0.73330E-01 rms(broyden)= 0.72731E-01
rms(prec ) = 0.95014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.5483 1.7971 1.0162 1.0162 1.0073 0.5001 0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78081.56949522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40430987
PAW double counting = 83074.38749231 -82677.96092988
entropy T*S EENTRO = 0.13383123
eigenvalues EBANDS = -5268.32079672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60214125 eV
energy without entropy = -846.73597248 energy(sigma->0) = -846.64675166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.1077733E-01 (-0.1200977E-01)
number of electron 560.0000337 magnetization
augmentation part 41.6710759 magnetization
Broyden mixing:
rms(total) = 0.75351E-01 rms(broyden)= 0.74733E-01
rms(prec ) = 0.93142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0669
2.5688 1.6065 1.0696 1.0696 1.0530 0.4682 0.4682 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78093.70809589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54105973
PAW double counting = 82792.36669772 -82395.88173830
entropy T*S EENTRO = 0.14208496
eigenvalues EBANDS = -5256.37481929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59136393 eV
energy without entropy = -846.73344889 energy(sigma->0) = -846.63872558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.6523052E-02 (-0.2697562E-02)
number of electron 560.0000338 magnetization
augmentation part 41.6680945 magnetization
Broyden mixing:
rms(total) = 0.28768E-01 rms(broyden)= 0.28268E-01
rms(prec ) = 0.39681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
2.4905 2.3180 1.0134 1.0134 1.0296 1.0296 0.4128 0.4128 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78099.65230117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58728286
PAW double counting = 82782.45102797 -82385.95799837
entropy T*S EENTRO = 0.14359211
eigenvalues EBANDS = -5250.47989142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58484087 eV
energy without entropy = -846.72843298 energy(sigma->0) = -846.63270491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3228546E-04 (-0.1501932E-02)
number of electron 560.0000337 magnetization
augmentation part 41.6666275 magnetization
Broyden mixing:
rms(total) = 0.44444E-01 rms(broyden)= 0.44248E-01
rms(prec ) = 0.60325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
2.5791 2.5170 1.0699 1.0699 1.0545 1.0545 0.8428 0.4394 0.4394 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78113.57209475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68773594
PAW double counting = 82558.76041590 -82162.22058102
entropy T*S EENTRO = 0.14661229
eigenvalues EBANDS = -5236.71034410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58480859 eV
energy without entropy = -846.73142088 energy(sigma->0) = -846.63367935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.2548644E-02 (-0.9049665E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6657066 magnetization
Broyden mixing:
rms(total) = 0.21050E-01 rms(broyden)= 0.20829E-01
rms(prec ) = 0.27679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
2.6445 2.5264 1.1519 1.1519 1.0868 1.0868 0.8859 0.4988 0.4278 0.4278
0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78126.01402505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74730518
PAW double counting = 82494.29055496 -82097.72443875
entropy T*S EENTRO = 0.14742809
eigenvalues EBANDS = -5224.35253154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58225995 eV
energy without entropy = -846.72968803 energy(sigma->0) = -846.63140264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9566728E-03 (-0.3596728E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6670587 magnetization
Broyden mixing:
rms(total) = 0.15045E-01 rms(broyden)= 0.14959E-01
rms(prec ) = 0.20103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
2.7891 2.4835 1.1840 1.1840 1.1219 1.1219 0.8981 0.5865 0.5865 0.4666
0.4666 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78132.42219317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76323221
PAW double counting = 82485.18210255 -82088.60613286
entropy T*S EENTRO = 0.14842747
eigenvalues EBANDS = -5217.97209997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58321662 eV
energy without entropy = -846.73164409 energy(sigma->0) = -846.63269244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1759076E-02 (-0.1550317E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6670214 magnetization
Broyden mixing:
rms(total) = 0.92132E-02 rms(broyden)= 0.91937E-02
rms(prec ) = 0.13578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
3.2896 2.5672 1.4081 1.4081 1.1672 1.1672 0.9198 0.9198 0.5858 0.5858
0.4555 0.4555 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78139.31980101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78700161
PAW double counting = 82495.32802229 -82098.74685893
entropy T*S EENTRO = 0.15007316
eigenvalues EBANDS = -5211.10685996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58497569 eV
energy without entropy = -846.73504885 energy(sigma->0) = -846.63500008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4500828E-02 (-0.2499520E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6669717 magnetization
Broyden mixing:
rms(total) = 0.15157E-01 rms(broyden)= 0.15092E-01
rms(prec ) = 0.19394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
3.6709 2.6047 1.9908 1.0875 1.0875 1.0734 1.0361 1.0361 0.7224 0.7224
0.4510 0.4510 0.4807 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78149.81889074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81814875
PAW double counting = 82497.14257162 -82100.55441309
entropy T*S EENTRO = 0.15119558
eigenvalues EBANDS = -5200.65153579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58947652 eV
energy without entropy = -846.74067210 energy(sigma->0) = -846.63987505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1717347E-02 (-0.1440119E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6666085 magnetization
Broyden mixing:
rms(total) = 0.74168E-02 rms(broyden)= 0.73592E-02
rms(prec ) = 0.86926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
3.7156 2.6170 2.2018 1.1394 1.1394 1.0969 1.0969 1.0597 0.7771 0.7771
0.4545 0.4545 0.4851 0.4851 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78153.28572827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82315125
PAW double counting = 82519.15902530 -82122.57414820
entropy T*S EENTRO = 0.15096433
eigenvalues EBANDS = -5197.18790543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59119387 eV
energy without entropy = -846.74215820 energy(sigma->0) = -846.64151531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1333932E-02 (-0.4982244E-04)
number of electron 560.0000338 magnetization
augmentation part 41.6660828 magnetization
Broyden mixing:
rms(total) = 0.60366E-02 rms(broyden)= 0.59992E-02
rms(prec ) = 0.75145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
4.3517 2.6352 2.1423 1.1812 1.1812 1.1420 1.1420 1.0755 0.8217 0.8217
0.6176 0.6176 0.4541 0.4541 0.4912 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78155.41371357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82876276
PAW double counting = 82532.84543179 -82136.26391404
entropy T*S EENTRO = 0.15101819
eigenvalues EBANDS = -5195.06356010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59252780 eV
energy without entropy = -846.74354599 energy(sigma->0) = -846.64286720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1398329E-02 (-0.2222379E-04)
number of electron 560.0000338 magnetization
augmentation part 41.6657908 magnetization
Broyden mixing:
rms(total) = 0.30847E-02 rms(broyden)= 0.30676E-02
rms(prec ) = 0.38641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
5.3541 2.6845 2.4126 1.3414 1.3414 1.0840 1.0840 0.9174 0.9174 0.9500
0.7760 0.7760 0.4544 0.4544 0.5000 0.5000 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78157.76019084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83484122
PAW double counting = 82534.77617991 -82138.19586976
entropy T*S EENTRO = 0.15135412
eigenvalues EBANDS = -5192.72368792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59392613 eV
energy without entropy = -846.74528025 energy(sigma->0) = -846.64437750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.9695293E-03 (-0.1137109E-04)
number of electron 560.0000338 magnetization
augmentation part 41.6656333 magnetization
Broyden mixing:
rms(total) = 0.20670E-02 rms(broyden)= 0.20565E-02
rms(prec ) = 0.26061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
6.1446 2.6101 2.5712 1.4318 1.4318 1.2122 1.0431 1.0431 1.0200 0.8697
0.8697 0.7774 0.7774 0.2340 0.4542 0.4542 0.4975 0.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78159.26745198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83596303
PAW double counting = 82542.87712131 -82146.29877887
entropy T*S EENTRO = 0.15119285
eigenvalues EBANDS = -5191.21638914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59489566 eV
energy without entropy = -846.74608851 energy(sigma->0) = -846.64529328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.5669887E-03 (-0.5857730E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6658171 magnetization
Broyden mixing:
rms(total) = 0.13265E-02 rms(broyden)= 0.13194E-02
rms(prec ) = 0.15685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
6.6520 2.8126 2.4809 2.0622 1.1618 1.1618 1.0067 1.0067 1.1265 1.1265
1.0229 0.7288 0.7288 0.7272 0.2340 0.4544 0.4544 0.5014 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78160.02273297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83541411
PAW double counting = 82544.01961586 -82147.44144120
entropy T*S EENTRO = 0.15116673
eigenvalues EBANDS = -5190.46093234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59546265 eV
energy without entropy = -846.74662938 energy(sigma->0) = -846.64585156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2487636E-03 (-0.1415837E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6657488 magnetization
Broyden mixing:
rms(total) = 0.82831E-03 rms(broyden)= 0.82640E-03
rms(prec ) = 0.10166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
7.2396 3.0573 2.5285 2.1264 1.2129 1.2129 1.2695 1.2695 0.9320 0.9320
1.0186 1.0186 0.7523 0.7523 0.7889 0.2340 0.4544 0.4544 0.5012 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78160.18228199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83472653
PAW double counting = 82543.18666802 -82146.60909503
entropy T*S EENTRO = 0.15105582
eigenvalues EBANDS = -5190.30023192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59571141 eV
energy without entropy = -846.74676723 energy(sigma->0) = -846.64606335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1596569E-03 (-0.1290435E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6657347 magnetization
Broyden mixing:
rms(total) = 0.44051E-03 rms(broyden)= 0.43735E-03
rms(prec ) = 0.53829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
7.5546 3.3841 2.5866 1.9851 1.9851 1.1805 1.1805 1.1199 1.1199 0.9662
0.9662 0.9212 0.9212 0.7445 0.7445 0.7654 0.2340 0.4544 0.4544 0.5014
0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78160.34319383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83438735
PAW double counting = 82543.22857651 -82146.65100490
entropy T*S EENTRO = 0.15102322
eigenvalues EBANDS = -5190.13910657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59587107 eV
energy without entropy = -846.74689429 energy(sigma->0) = -846.64621214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6045742E-04 (-0.5672522E-06)
number of electron 560.0000338 magnetization
augmentation part 41.6657680 magnetization
Broyden mixing:
rms(total) = 0.32084E-03 rms(broyden)= 0.32036E-03
rms(prec ) = 0.37812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
7.6521 3.6278 2.5812 2.2019 2.2019 1.2589 1.2589 1.0869 1.0869 1.0721
1.0721 0.9014 0.9014 0.7521 0.7521 0.7624 0.7624 0.2340 0.4544 0.4544
0.5014 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78160.34597855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83400447
PAW double counting = 82542.99286477 -82146.41512139
entropy T*S EENTRO = 0.15096996
eigenvalues EBANDS = -5190.13611795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59593153 eV
energy without entropy = -846.74690149 energy(sigma->0) = -846.64625485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2256846E-04 (-0.3225047E-06)
number of electron 560.0000338 magnetization
augmentation part 41.6657766 magnetization
Broyden mixing:
rms(total) = 0.32321E-03 rms(broyden)= 0.32268E-03
rms(prec ) = 0.35778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
7.7883 3.5623 2.8380 2.4418 1.7338 1.5169 1.5169 1.1513 1.1513 0.9544
0.9544 1.0720 1.0720 0.7454 0.7454 0.8663 0.8663 0.7376 0.2340 0.4544
0.4544 0.5016 0.5016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78160.34343246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83392745
PAW double counting = 82542.19260826 -82145.61466865
entropy T*S EENTRO = 0.15095763
eigenvalues EBANDS = -5190.13879347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59595410 eV
energy without entropy = -846.74691173 energy(sigma->0) = -846.64627331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.8039940E-05 (-0.1227571E-06)
number of electron 560.0000338 magnetization
augmentation part 41.6657766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.60627616
-Hartree energ DENC = -78160.34842429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83421527
PAW double counting = 82541.58505777 -82145.00701869
entropy T*S EENTRO = 0.15092753
eigenvalues EBANDS = -5190.13416687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59596214 eV
energy without entropy = -846.74688966 energy(sigma->0) = -846.64627131
--------------------------------------------------------------------------------------------------------
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 -90.0912 2 -90.1094 3 -90.1558 4 -89.9211 5 -89.9651
6 -90.1054 7 -90.2653 8 -90.0485 9 -90.0645 10 -89.5881
11 -89.9206 12 -90.2150 13 -90.1031 14 -90.0003 15 -90.2149
16 -90.0709 17 -90.9592 18 -89.9249 19 -90.1836 20 -90.0745
21 -90.2476 22 -90.0092 23 -89.9982 24 -90.5280 25 -89.9259
26 -90.3274 27 -90.0861 28 -91.0759 29 -90.6450 30 -90.4124
31 -90.1191 32 -75.4759 33 -76.0747 34 -75.9850 35 -76.0189
36 -76.4697 37 -75.9484 38 -75.9798 39 -75.6428 40 -75.9870
41 -76.1341 42 -76.0082 43 -75.7397 44 -75.9705 45 -76.2453
46 -75.9467 47 -76.4779 48 -75.4583 49 -75.9370 50 -75.9397
51 -75.8185 52 -76.4565 53 -76.0687 54 -75.9965 55 -76.1146
56 -75.9945 57 -76.0798 58 -76.0043 59 -76.1521 60 -75.9408
61 -75.9125 62 -76.3249 63 -75.4644 64 -76.2517 65 -75.9473
66 -76.7041 67 -76.5028 68 -76.1985 69 -75.9488 70 -76.3795
71 -76.0073 72 -76.1923 73 -76.0007 74 -76.3350 75 -76.0108
76 -76.5062 77 -76.0605 78 -76.2048 79 -75.4623 80 -75.8729
81 -75.9292 82 -76.3710 83 -76.5078 84 -75.9843 85 -75.9785
86 -76.7177 87 -76.0176 88 -76.3188 89 -76.0135 90 -76.2432
91 -75.9471 92 -76.0083 93 -75.9591 94 -75.7477 95 -76.2663
96 -76.2090 97 -76.1423 98 -76.1439 99 -75.7310 100 -75.7811
101 -75.9477 102 -38.9553 103 -40.7007 104 -38.9685 105 -40.6796
106 -38.9375 107 -40.7280 108 -38.9559 109 -40.7342 110 -40.2002
111 -40.2203 112 -40.4035 113 -40.0104 114 -39.7581 115 -40.1213
116 -40.2958 117 -39.9688
E-fermi : -2.3056 XC(G=0): -6.1317 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1943 2.00000
2 -21.6801 2.00000
3 -21.6182 2.00000
4 -21.5227 2.00000
5 -21.4929 2.00000
6 -21.3754 2.00000
7 -21.3713 2.00000
8 -21.3465 2.00000
9 -21.3159 2.00000
10 -21.2784 2.00000
11 -21.2676 2.00000
12 -21.2503 2.00000
13 -21.1722 2.00000
14 -21.1094 2.00000
15 -21.0030 2.00000
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20 -20.7988 2.00000
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24 -20.6873 2.00000
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27 -20.4420 2.00000
28 -20.4003 2.00000
29 -20.3393 2.00000
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93 -8.9985 2.00000
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99 -8.6156 2.00000
100 -8.5677 2.00000
101 -8.5375 2.00000
102 -8.4985 2.00000
103 -8.4060 2.00000
104 -8.3445 2.00000
105 -8.2923 2.00000
106 -8.2278 2.00000
107 -8.1525 2.00000
108 -8.1148 2.00000
109 -8.0287 2.00000
110 -8.0182 2.00000
111 -8.0091 2.00000
112 -7.9876 2.00000
113 -7.8985 2.00000
114 -7.8795 2.00000
115 -7.8704 2.00000
116 -7.8302 2.00000
117 -7.8154 2.00000
118 -7.7994 2.00000
119 -7.7427 2.00000
120 -7.7164 2.00000
121 -7.6919 2.00000
122 -7.6452 2.00000
123 -7.6426 2.00000
124 -7.6025 2.00000
125 -7.5542 2.00000
126 -7.5290 2.00000
127 -7.5078 2.00000
128 -7.4749 2.00000
129 -7.4581 2.00000
130 -7.4226 2.00000
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132 -7.3929 2.00000
133 -7.3421 2.00000
134 -7.3304 2.00000
135 -7.3289 2.00000
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138 -7.1651 2.00000
139 -6.9663 2.00000
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146 -5.6615 2.00000
147 -5.6554 2.00000
148 -5.5790 2.00000
149 -5.4948 2.00000
150 -5.4627 2.00000
151 -5.4185 2.00000
152 -5.4024 2.00000
153 -5.3801 2.00000
154 -5.3451 2.00000
155 -5.3300 2.00000
156 -5.2834 2.00000
157 -5.2682 2.00000
158 -5.2665 2.00000
159 -5.2404 2.00000
160 -5.2120 2.00000
161 -5.1884 2.00000
162 -5.1499 2.00000
163 -5.1327 2.00000
164 -5.1216 2.00000
165 -5.1043 2.00000
166 -5.0816 2.00000
167 -5.0268 2.00000
168 -4.9897 2.00000
169 -4.9561 2.00000
170 -4.9273 2.00000
171 -4.9033 2.00000
172 -4.8834 2.00000
173 -4.8742 2.00000
174 -4.8320 2.00000
175 -4.8216 2.00000
176 -4.8050 2.00000
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178 -4.7532 2.00000
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180 -4.6966 2.00000
181 -4.6657 2.00000
182 -4.6410 2.00000
183 -4.6334 2.00000
184 -4.6164 2.00000
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186 -4.5595 2.00000
187 -4.5416 2.00000
188 -4.5341 2.00000
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191 -4.4904 2.00000
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194 -4.4108 2.00000
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196 -4.3904 2.00000
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198 -4.3332 2.00000
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203 -4.1776 2.00000
204 -4.1549 2.00000
205 -4.1403 2.00000
206 -4.1245 2.00000
207 -4.1092 2.00000
208 -4.0741 2.00000
209 -4.0593 2.00000
210 -4.0411 2.00000
211 -4.0325 2.00000
212 -4.0138 2.00000
213 -3.9723 2.00000
214 -3.9032 2.00000
215 -3.8792 2.00000
216 -3.8621 2.00000
217 -3.8369 2.00000
218 -3.8052 2.00000
219 -3.7796 2.00000
220 -3.7686 2.00000
221 -3.7576 2.00000
222 -3.7275 2.00000
223 -3.7067 2.00000
224 -3.6818 2.00000
225 -3.6555 2.00000
226 -3.6220 2.00000
227 -3.6099 2.00000
228 -3.5890 2.00000
229 -3.5805 2.00000
230 -3.5706 2.00000
231 -3.5568 2.00000
232 -3.5487 2.00000
233 -3.5365 2.00000
234 -3.4822 2.00000
235 -3.4730 2.00000
236 -3.4202 2.00000
237 -3.4092 2.00000
238 -3.4006 2.00000
239 -3.3746 2.00000
240 -3.3640 2.00000
241 -3.3562 2.00000
242 -3.3117 2.00000
243 -3.2938 2.00000
244 -3.2728 2.00000
245 -3.2463 2.00000
246 -3.2126 2.00000
247 -3.1875 2.00000
248 -3.1632 2.00000
249 -3.1520 2.00000
250 -3.1471 2.00000
251 -3.1207 2.00000
252 -3.1024 2.00000
253 -3.0786 2.00000
254 -3.0450 2.00000
255 -3.0206 2.00001
256 -3.0008 2.00001
257 -2.9930 2.00001
258 -2.9607 2.00004
259 -2.9577 2.00004
260 -2.9396 2.00007
261 -2.9300 2.00009
262 -2.8984 2.00023
263 -2.8801 2.00038
264 -2.8556 2.00071
265 -2.8478 2.00086
266 -2.7997 2.00264
267 -2.7508 2.00721
268 -2.7305 2.01049
269 -2.6941 2.01917
270 -2.6602 2.03100
271 -2.6560 2.03268
272 -2.6011 2.05731
273 -2.5523 2.07089
274 -2.5458 2.07073
275 -2.5054 2.05005
276 -2.4904 2.03069
277 -2.4569 1.95598
278 -2.4306 1.86182
279 -2.4036 1.72918
280 -2.3958 1.68351
281 2.6967 -0.00000
282 3.1095 0.00000
283 3.6548 0.00000
284 4.0470 0.00000
285 4.3651 0.00000
286 4.3832 0.00000
287 4.4702 0.00000
288 4.5761 0.00000
289 4.6612 0.00000
290 4.8534 0.00000
291 4.9894 0.00000
292 5.0779 0.00000
293 5.1052 0.00000
294 5.2538 0.00000
295 5.2964 0.00000
296 5.3490 0.00000
297 5.3944 0.00000
298 5.4547 0.00000
299 5.5133 0.00000
300 5.5519 0.00000
301 5.5794 0.00000
302 5.7362 0.00000
303 5.7853 0.00000
304 5.8267 0.00000
305 5.8845 0.00000
306 5.9597 0.00000
307 6.0292 0.00000
308 6.1284 0.00000
309 6.1483 0.00000
310 6.2368 0.00000
311 6.2412 0.00000
312 6.2788 0.00000
313 6.3303 0.00000
314 6.3790 0.00000
315 6.4276 0.00000
316 6.4397 0.00000
317 6.4767 0.00000
318 6.4979 0.00000
319 6.5493 0.00000
320 6.5703 0.00000
321 6.6191 0.00000
322 6.6295 0.00000
323 6.6406 0.00000
324 6.7115 0.00000
325 6.7302 0.00000
326 6.7846 0.00000
327 6.7961 0.00000
328 6.8209 0.00000
329 6.8576 0.00000
330 6.8954 0.00000
331 6.9207 0.00000
332 6.9459 0.00000
333 6.9578 0.00000
334 7.0082 0.00000
335 7.0233 0.00000
336 7.0740 0.00000
337 7.1055 0.00000
338 7.1218 0.00000
339 7.1299 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1751 2.00000
2 -21.7152 2.00000
3 -21.5855 2.00000
4 -21.5270 2.00000
5 -21.4588 2.00000
6 -21.4421 2.00000
7 -21.4038 2.00000
8 -21.3382 2.00000
9 -21.2759 2.00000
10 -21.2577 2.00000
11 -21.2324 2.00000
12 -21.1887 2.00000
13 -21.1514 2.00000
14 -21.1373 2.00000
15 -21.1211 2.00000
16 -21.0815 2.00000
17 -21.0236 2.00000
18 -20.9713 2.00000
19 -20.7904 2.00000
20 -20.7714 2.00000
21 -20.7381 2.00000
22 -20.7164 2.00000
23 -20.6586 2.00000
24 -20.6203 2.00000
25 -20.4949 2.00000
26 -20.4770 2.00000
27 -20.4486 2.00000
28 -20.4254 2.00000
29 -20.4105 2.00000
30 -20.3676 2.00000
31 -20.2676 2.00000
32 -20.2368 2.00000
33 -20.1756 2.00000
34 -20.1748 2.00000
35 -20.1520 2.00000
36 -20.1455 2.00000
37 -20.1190 2.00000
38 -20.0597 2.00000
39 -20.0286 2.00000
40 -20.0116 2.00000
41 -19.9716 2.00000
42 -19.9333 2.00000
43 -19.9073 2.00000
44 -19.8856 2.00000
45 -19.8670 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57544.84507 57677.44124-69073.86912 33.39161 287.56392 -220.23911
Hartree 67675.92940 67411.12396-56926.73376 38.14427 279.33237 -105.71440
E(xc) -2611.28274 -2609.21047 -2610.97137 0.89720 -0.07945 -0.51561
Local ************************118108.61272 -46.25539 -568.26498 285.93250
n-local -801.91818 -794.29093 -778.06877 -8.67132 -1.05846 -2.02338
augment 337.14053 330.73987 328.80074 -0.51265 0.24154 2.70364
Kinetic 10563.09007 10460.27618 10427.38982 -10.31766 2.46292 41.04256
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2259227 -25.0780800 -41.2425680 6.6760654 0.1978603 1.1861954
in kB -10.9663435 -18.0622774 -29.7046147 4.8083802 0.1425072 0.8543473
external PRESSURE = -19.5777452 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 -.507E-03 0.180E-03 0.200E-02
-.775E+02 -.454E+02 0.116E+03 0.956E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.400E-03 -.845E-04 -.176E-02
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.476E-03 -.178E-03 -.390E-03
-.624E+02 -.105E+03 -.482E+03 0.705E+02 0.130E+03 0.476E+03 -.813E+01 -.243E+02 0.532E+01 -.874E-03 -.733E-03 -.766E-03
-.744E-01 0.700E+02 0.696E+03 0.494E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.118E-03 0.116E-03 0.111E-02
0.884E+01 0.617E+02 -.125E+03 -.131E+02 -.774E+02 0.111E+03 0.533E+01 0.154E+02 0.123E+02 -.906E-03 -.318E-03 -.163E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.930E-03 -.337E-03 0.973E-03
-.234E+01 -.147E+03 -.322E+03 -.477E+01 0.168E+03 0.336E+03 0.713E+01 -.211E+02 -.140E+02 0.197E-04 -.190E-03 -.182E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.920E-03 0.982E-04 -.935E-03
0.227E+02 0.223E+03 -.891E+03 -.290E+02 -.247E+03 0.906E+03 0.633E+01 0.240E+02 -.147E+02 0.330E-03 0.413E-03 -.198E-03
-.146E+02 -.618E+02 0.290E+03 0.181E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.494E-04 0.139E-03 -.115E-02
0.812E+02 0.119E+03 -.991E+03 -.940E+02 -.122E+03 0.102E+04 0.128E+02 0.258E+01 -.287E+02 0.361E-03 0.311E-03 0.476E-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 -.258E-03 -.446E-03 0.288E-02
0.444E+02 -.573E+02 -.112E+03 -.555E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.142E-03 0.181E-04 -.217E-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 -.627E-03 -.319E-03 0.551E-03
0.120E+02 0.353E+01 -.492E+03 -.133E+02 -.182E+02 0.481E+03 0.126E+01 0.147E+02 0.107E+02 -.612E-03 0.250E-03 -.126E-02
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.581E-03 -.124E-04 0.180E-02
-.606E+02 -.363E+02 0.809E+02 0.757E+02 0.483E+02 -.939E+02 -.151E+02 -.119E+02 0.129E+02 -.446E-03 0.154E-03 -.168E-02
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.475E-03 0.321E-03 -.472E-04
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0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.204E-03 0.218E-04 0.106E-02
0.485E+02 0.640E+02 -.180E+03 -.625E+02 -.773E+02 0.165E+03 0.130E+02 0.135E+02 0.174E+02 -.747E-03 0.322E-03 -.167E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.990E-03 0.347E-03 0.102E-02
0.275E+02 0.170E+02 -.389E+03 -.378E+02 -.104E+02 0.402E+03 0.102E+02 -.656E+01 -.122E+02 -.254E-04 0.270E-03 -.176E-02
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.815E-03 -.120E-03 -.102E-02
0.886E+02 -.115E+03 -.653E+03 -.108E+03 0.115E+03 0.633E+03 0.195E+02 -.492E+00 0.192E+02 0.956E-03 -.688E-03 0.832E-04
-.235E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.960E-04 -.297E-04 -.910E-03
0.185E+02 -.125E+03 -.862E+03 0.983E+01 0.105E+03 0.863E+03 -.283E+02 0.207E+02 -.610E-01 0.124E-03 -.470E-03 0.124E-02
0.852E+02 0.921E+02 -.918E+03 -.944E+02 -.959E+02 0.932E+03 0.912E+01 0.364E+01 -.140E+02 0.449E-03 -.731E-03 0.121E-02
0.136E+02 -.233E+02 -.509E+03 -.345E+02 0.496E+02 0.502E+03 0.209E+02 -.263E+02 0.684E+01 0.968E-03 -.586E-03 -.959E-03
-.779E+02 -.169E+03 -.945E+03 0.107E+03 0.163E+03 0.970E+03 -.287E+02 0.609E+01 -.254E+02 -.348E-03 0.181E-03 0.379E-03
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0.719E+02 -.146E+03 -.680E+03 -.837E+02 0.167E+03 0.653E+03 0.118E+02 -.218E+02 0.270E+02 -.837E-03 0.169E-03 -.211E-03
-.111E+03 0.107E+03 -.920E+03 0.108E+03 -.144E+03 0.931E+03 0.285E+01 0.366E+02 -.117E+02 0.314E-03 -.130E-02 0.150E-02
0.154E+03 -.135E+03 -.845E+03 -.185E+03 0.155E+03 0.828E+03 0.308E+02 -.201E+02 0.170E+02 0.925E-05 -.888E-03 0.183E-02
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-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.202E-04 -.658E-04 0.259E-03
-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.177E-03 0.128E-03 0.256E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.400E-04 0.994E-05 0.161E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.881E-05 0.197E-03 0.296E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.102E-03 -.586E-04 0.370E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.134E-03 -.228E-03 0.368E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.780E-04 0.355E-04 0.294E-03
-.278E+02 0.397E+02 -.285E+02 0.331E+02 -.430E+02 0.238E+02 -.529E+01 0.335E+01 0.464E+01 0.111E-03 -.476E-04 -.243E-03
0.452E+02 0.541E+02 -.941E+02 -.509E+02 -.587E+02 0.907E+02 0.575E+01 0.462E+01 0.342E+01 -.789E-04 0.128E-03 -.777E-04
0.496E+02 -.741E+02 -.147E+03 -.547E+02 0.806E+02 0.147E+03 0.508E+01 -.652E+01 0.422E+00 0.293E-04 0.281E-04 0.569E-04
-.259E+02 0.746E+02 -.160E+03 0.281E+02 -.824E+02 0.160E+03 -.221E+01 0.781E+01 -.328E+00 -.615E-04 -.770E-04 0.165E-03
0.229E+02 -.680E+01 -.193E+03 -.272E+02 0.442E+01 0.200E+03 0.433E+01 0.239E+01 -.638E+01 -.399E-03 -.219E-03 0.450E-03
-.758E+02 -.541E+02 -.162E+03 0.820E+02 0.596E+02 0.163E+03 -.610E+01 -.552E+01 -.124E+01 -.222E-03 -.414E-03 0.165E-03
-.684E+01 -.514E+01 -.196E+03 0.906E+01 0.436E+01 0.204E+03 -.218E+01 0.753E+00 -.801E+01 -.718E-04 -.115E-03 -.942E-04
0.355E+02 -.748E+02 -.204E+03 -.375E+02 0.795E+02 0.210E+03 0.213E+01 -.494E+01 -.625E+01 -.311E-04 0.213E-03 0.577E-03
-----------------------------------------------------------------------------------------------
-.929E+02 -.846E+02 0.478E+02 -.142E-13 -.711E-13 0.625E-12 0.928E+02 0.845E+02 -.477E+02 0.259E-02 -.628E-02 -.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.041011 0.012272 0.034559
3.58065 1.22216 7.20237 -0.056963 -0.053171 0.027897
2.95745 0.87637 14.27842 0.008117 0.001899 -0.018313
0.91763 3.88766 3.51309 -0.025212 -0.008098 0.093741
0.84938 3.73618 10.84339 -0.208062 0.288130 -0.639096
3.36384 3.62790 5.36278 0.018649 0.007365 0.075373
3.31968 3.42032 12.58492 -0.030762 -0.000903 0.041663
1.19462 6.16473 8.95528 -0.035499 -0.151093 0.102985
3.63807 6.09720 7.19090 0.027384 0.019278 0.109020
3.07327 5.83498 14.37376 -0.084012 -0.028312 -0.140198
1.04515 8.74535 3.44062 0.021267 -0.006271 0.100487
0.79931 8.55019 10.86674 0.189775 -0.003815 -0.055696
3.44327 8.50887 5.35962 -0.006066 -0.041836 0.106939
3.29999 8.20746 12.61643 0.018123 -0.001404 -0.013969
6.02722 1.70194 9.06670 0.054235 -0.094036 -0.217375
8.41137 0.97806 7.22696 0.065511 0.004064 0.011578
7.90472 1.20294 14.46094 0.006107 0.023123 0.006824
5.75312 3.60997 3.48643 0.012575 0.015574 0.093601
5.78579 4.15253 10.80634 -0.181693 0.884555 -0.323689
8.19149 3.40094 5.38287 0.024561 0.005597 0.093710
8.10357 3.45163 12.56300 -0.008842 0.036309 -0.005542
6.09912 6.62892 9.02959 -0.064185 -0.056596 0.127142
8.47371 5.90592 7.15372 -0.010683 0.033193 0.086945
7.93875 6.42210 15.31545 0.016954 0.016343 -0.003292
5.82431 8.48726 3.46446 -0.002809 0.014542 0.093855
5.68854 9.02657 10.85883 0.327508 -0.647466 0.516222
8.28989 8.29991 5.31138 0.006744 -0.008545 0.133775
8.12703 8.35110 12.77746 0.022348 -0.035640 0.015300
9.39555 3.79994 15.24145 -0.031526 0.014934 -0.003014
5.29001 2.13778 15.31358 0.003710 0.000736 -0.028055
6.10199 4.71240 16.92431 0.090604 0.034421 0.069654
0.63546 0.18203 2.42785 -0.012923 -0.007415 -0.033173
0.73207 0.31376 10.27931 -0.130333 0.033536 -0.129730
2.87554 2.37976 6.29488 -0.006485 0.043729 -0.024224
2.98249 1.84265 12.95106 0.016693 -0.020977 0.028164
1.44258 2.65182 2.52740 0.007131 0.005180 -0.044124
1.45982 2.72874 9.72879 -0.025609 -0.073229 -0.039293
4.01271 4.80434 6.28263 0.006928 -0.111235 -0.061353
3.43414 4.31366 13.94689 0.000841 -0.030724 -0.022051
4.47080 3.04400 4.31939 0.059770 -0.023270 -0.055143
4.30768 3.68722 11.26732 -0.496041 -0.663654 1.336911
2.10813 4.27747 4.56105 -0.072016 0.018665 -0.059167
1.86446 3.95686 12.05527 0.004748 -0.003459 -0.003173
2.54297 0.71836 8.35384 0.042910 0.000461 -0.028749
1.46289 0.73224 14.91955 0.011427 0.004639 -0.006778
0.07447 1.44374 7.88135 -0.019283 0.030109 -0.045615
8.72702 2.26923 15.41564 -0.010759 0.007042 -0.003970
0.43282 5.10407 2.57692 0.003570 -0.001259 -0.021593
0.62879 5.16990 10.11027 -0.216698 0.100390 -0.314064
2.94232 7.26556 6.29074 -0.023873 0.084189 -0.069986
3.61054 6.70504 13.09761 0.009957 -0.007515 -0.016625
1.55355 7.46494 2.50534 0.000852 -0.013893 -0.035981
1.34154 7.61766 9.66182 -0.022451 0.086307 0.080890
4.04763 9.70253 6.29233 0.017221 -0.064420 -0.046917
3.62571 9.19841 13.86756 -0.004639 0.026654 0.028426
4.58206 7.92083 4.35471 0.066170 0.006842 -0.047343
4.22387 8.51366 11.33720 0.424592 0.305382 -0.539704
2.21342 9.14452 4.50882 -0.071703 0.020076 -0.059852
1.75427 8.47801 12.18287 -0.025635 0.013510 -0.022542
2.63791 5.65983 8.40368 0.019172 0.020053 -0.053099
0.21787 6.29261 7.66720 0.007295 0.045358 -0.049969
9.09116 5.32560 15.86842 0.017268 -0.021585 -0.009661
5.37499 9.65934 2.45523 0.032610 -0.020004 -0.030622
5.54627 0.81586 10.35004 0.084471 -0.039679 0.233580
7.90330 1.93310 6.01566 -0.023140 0.065839 -0.033523
7.60267 1.96217 13.03312 -0.008067 -0.025167 0.008404
6.27660 2.34148 2.54339 -0.003067 -0.009535 -0.037374
6.35765 3.19769 9.61702 0.056559 -0.046400 0.196503
8.50401 4.36893 6.64983 -0.002589 -0.109508 -0.089327
8.90812 4.20030 13.73622 0.001574 0.004060 -0.000260
9.43985 3.24281 4.36181 0.097461 -0.017902 -0.078657
9.16057 3.21527 11.41894 1.103765 -0.293656 -1.731928
6.91752 3.98328 4.56456 -0.073625 0.020855 -0.056312
6.81746 4.26423 12.05897 0.011582 -0.007674 0.011291
7.33201 0.98390 8.43668 -0.098535 0.031521 0.060366
6.49594 0.97401 15.28513 0.009077 -0.006198 -0.011841
4.89063 1.84584 7.92346 0.036265 0.016830 0.048067
3.83110 1.45710 15.54215 -0.015085 -0.016511 -0.003526
5.33828 4.79881 2.48351 0.016379 0.009913 -0.050761
5.66636 5.67604 10.26968 -0.183029 0.020324 -0.318920
7.98832 6.81285 5.89714 -0.018566 0.074508 -0.068838
8.00987 7.01468 13.75882 0.001348 0.020631 0.007639
6.31671 7.20436 2.52549 0.008290 -0.000719 -0.032396
6.25662 8.12866 9.63391 -0.011415 0.111769 -0.057018
8.60621 9.23844 6.60336 0.006182 -0.078574 -0.064991
8.60393 9.54231 13.91764 0.008591 0.023739 -0.013667
9.53717 8.16664 4.29089 0.095764 -0.003880 -0.076233
9.06503 8.10797 11.39279 -0.940734 0.212041 1.972959
7.01990 8.89665 4.49628 -0.082911 0.053002 -0.079504
6.69351 8.85772 12.17058 0.008763 0.012322 0.013931
7.50172 6.09504 8.43550 0.005764 -0.018386 -0.032141
6.55399 5.59261 15.59877 0.006716 0.015323 -0.015090
5.00684 6.67406 7.83667 -0.035001 0.013557 -0.085916
3.89269 6.02930 15.75395 -0.011114 0.303841 0.470791
5.48063 3.28898 16.42237 -0.013603 -0.080366 -0.030793
5.28937 2.71456 13.76675 0.002457 -0.000835 0.017530
8.13007 7.64570 16.39417 -0.011050 0.010100 -0.007491
1.17978 3.57343 15.73507 0.003785 0.009971 0.005713
1.52528 6.33718 14.54906 -0.005578 0.013158 -0.015329
7.40451 4.24120 17.83205 0.002958 -0.043276 -0.003317
5.10658 5.54066 17.94886 -0.012772 0.002037 -0.079780
0.94317 1.12583 2.52410 -0.000680 -0.005416 0.005996
1.88421 2.93589 1.71068 0.007098 -0.012345 0.020173
0.87289 5.99837 2.57787 -0.000322 -0.008260 0.011500
1.98471 7.71363 1.67129 0.001331 -0.009750 0.035030
5.71013 0.85173 2.54231 0.001329 -0.014569 -0.011742
6.65283 2.60701 1.68821 0.002230 -0.006622 0.025684
5.71277 5.72099 2.54868 0.005669 -0.006828 0.008933
6.70632 7.45709 1.67235 0.008141 -0.012077 0.031546
5.96986 2.27841 13.20579 0.007992 0.020847 0.003201
0.78476 0.17684 14.48574 -0.001817 0.001257 -0.005074
7.52129 8.40022 16.31753 0.028003 -0.002353 0.013276
1.42571 2.62515 15.76080 0.015661 -0.011419 0.001235
1.02145 6.03179 15.33004 -0.027213 0.003554 -0.006295
8.09822 4.90694 17.96538 0.060626 0.001682 -0.004835
5.38349 5.43640 18.87241 0.037896 -0.025857 0.085599
3.61375 6.62610 16.47180 0.098632 -0.223548 -0.278995
-----------------------------------------------------------------------------------
total drift: -0.032155 -0.011000 0.037971
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5959621351 eV
energy without entropy= -846.7468896646 energy(sigma->0) = -846.64627131
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.500 2.112
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.997 0.511 2.140
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.163
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.457 2.008
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.885 0.427 1.910
29 0.622 0.948 0.467 2.037
30 0.625 0.972 0.492 2.090
31 0.622 0.953 0.472 2.046
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 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.996 0.006 4.240
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 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.232
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 2.997 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 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 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 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.968 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.240 2.977 0.010 4.227
95 1.229 3.003 0.005 4.236
96 1.247 2.976 0.011 4.234
97 1.244 2.954 0.011 4.208
98 1.247 2.956 0.011 4.214
99 1.245 2.958 0.010 4.214
100 1.244 2.955 0.011 4.210
101 1.247 2.949 0.011 4.207
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.15 239.31 16.11 363.57
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1074.974
User time (sec): 862.584
System time (sec): 212.390
Elapsed time (sec): 1075.667
Maximum memory used (kb): 947260.
Average memory used (kb): N/A
Minor page faults: 332208
Major page faults: 0
Voluntary context switches: 24465