./iterations/neb0_image09_iter9_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 2025.06.30 22:13:12
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 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.340 0.351 0.537- 43 1.64 39 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 0.319 0.599 0.615- 39 1.63 99 1.64 94 1.65 51 1.65
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.658 0.653- 97 1.64 92 1.65 82 1.66 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 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.215 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.620 0.487 0.722- 101 1.63 95 1.66 92 1.68 100 1.69
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 0.308 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 0.354 0.442 0.596- 10 1.63 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.688 0.560- 14 1.62 10 1.65
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.935 0.546 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.095 0.651- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.147 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.719 0.587- 28 1.66 24 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.674 0.569 0.663- 24 1.65 31 1.68
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.397 0.622 0.677- 117 0.93 10 1.65
95 0.567 0.333 0.701- 30 1.61 31 1.66
96 0.545 0.278 0.588- 110 0.98 30 1.65
97 0.832 0.783 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.64
100 0.759 0.431 0.759- 115 0.98 31 1.69
101 0.527 0.574 0.767- 116 1.01 31 1.63
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.106 0.617 0.654- 99 0.98
115 0.832 0.498 0.766- 100 0.98
116 0.553 0.555 0.808- 101 1.01
117 0.374 0.687 0.703- 94 0.93
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
0.304340190 0.089414300 0.609457830
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340336630 0.350689350 0.537180370
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318892590 0.598524700 0.615170260
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339397150 0.841255060 0.538694660
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812483900 0.121929060 0.616547790
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831618120 0.353784220 0.536174700
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.816380170 0.657596710 0.652850310
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834698400 0.856571560 0.545136200
0.964453290 0.388787710 0.650415530
0.545111360 0.215455760 0.653214100
0.619604140 0.487188380 0.721870150
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307768170 0.188567050 0.552885400
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353714130 0.442148910 0.595782560
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191392710 0.405885830 0.514624790
0.260968990 0.073721060 0.356579720
0.150938240 0.075780700 0.636832070
0.007642540 0.148162020 0.336411780
0.895837860 0.231517750 0.657555930
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374315040 0.687652580 0.560142230
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371683400 0.942991180 0.592186200
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180712800 0.868106540 0.519840390
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935149280 0.546195230 0.676932830
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781051840 0.200203120 0.555758250
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914092780 0.430331970 0.586333890
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699783440 0.437198840 0.514754080
0.752439570 0.100971920 0.360115750
0.668217720 0.095470840 0.651486010
0.501895550 0.189427200 0.338209490
0.394710370 0.147431340 0.663374860
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823658860 0.719313610 0.586766420
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885402970 0.978528100 0.593362990
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687345140 0.908841270 0.519505310
0.769855280 0.625497020 0.360065400
0.674275740 0.569301130 0.663264790
0.513820880 0.684917630 0.334504850
0.397419850 0.621738970 0.676593520
0.566689700 0.332796930 0.700947440
0.545050400 0.277695630 0.587884230
0.831513430 0.782504560 0.699368940
0.121005510 0.364773730 0.671876380
0.159938600 0.650938960 0.621597660
0.758574440 0.431252020 0.758632300
0.527155540 0.573781330 0.767436200
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
0.613866250 0.233401760 0.563386170
0.081348110 0.018630530 0.618345950
0.770170390 0.860583280 0.695496120
0.145659410 0.267226000 0.672541650
0.106428070 0.617410710 0.654090860
0.832137490 0.497573780 0.766015830
0.553188200 0.555483420 0.808441640
0.373571410 0.687323980 0.703424890
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
0.30434019 0.08941430 0.60945783
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34033663 0.35068935 0.53718037
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31889259 0.59852470 0.61517026
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33939715 0.84125506 0.53869466
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81248390 0.12192906 0.61654779
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83161812 0.35378422 0.53617470
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81638017 0.65759671 0.65285031
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83469840 0.85657156 0.54513620
0.96445329 0.38878771 0.65041553
0.54511136 0.21545576 0.65321410
0.61960414 0.48718838 0.72187015
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30776817 0.18856705 0.55288540
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35371413 0.44214891 0.59578256
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19139271 0.40588583 0.51462479
0.26096899 0.07372106 0.35657972
0.15093824 0.07578070 0.63683207
0.00764254 0.14816202 0.33641178
0.89583786 0.23151775 0.65755593
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37431504 0.68765258 0.56014223
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37168340 0.94299118 0.59218620
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18071280 0.86810654 0.51984039
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93514928 0.54619523 0.67693283
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78105184 0.20020312 0.55575825
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91409278 0.43033197 0.58633389
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69978344 0.43719884 0.51475408
0.75243957 0.10097192 0.36011575
0.66821772 0.09547084 0.65148601
0.50189555 0.18942720 0.33820949
0.39471037 0.14743134 0.66337486
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82365886 0.71931361 0.58676642
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88540297 0.97852810 0.59336299
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68734514 0.90884127 0.51950531
0.76985528 0.62549702 0.36006540
0.67427574 0.56930113 0.66326479
0.51382088 0.68491763 0.33450485
0.39741985 0.62173897 0.67659352
0.56668970 0.33279693 0.70094744
0.54505040 0.27769563 0.58788423
0.83151343 0.78250456 0.69936894
0.12100551 0.36477373 0.67187638
0.15993860 0.65093896 0.62159766
0.75857444 0.43125202 0.75863230
0.52715554 0.57378133 0.76743620
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
0.61386625 0.23340176 0.56338617
0.08134811 0.01863053 0.61834595
0.77017039 0.86058328 0.69549612
0.14565941 0.26722600 0.67254165
0.10642807 0.61741071 0.65409086
0.83213749 0.49757378 0.76601583
0.55318820 0.55548342 0.80844164
0.37357141 0.68732398 0.70342489
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96558820 0.87128155 14.27818301
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31634903 3.41722925 12.58488981
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10739144 5.83221620 14.41201200
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30719444 8.19745851 12.62036611
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91710312 1.18811578 14.44428433
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10355308 3.44738665 12.56132930
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95506962 6.40783277 15.29476815
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13356831 8.34670738 12.77127645
9.39794148 3.78847186 15.23772690
5.31173953 2.09946987 15.30329091
6.03762101 4.74731948 16.91174288
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99899153 1.83745768 12.95282223
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44670367 4.30844047 13.95780317
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86499181 3.95508141 12.05646490
2.54296535 0.71836160 8.35383557
1.47079051 0.73843139 14.91949795
0.07447136 1.44373813 7.88134753
8.72933078 2.25598304 15.40500991
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64744553 6.70070679 13.12283292
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62180199 9.18880782 13.87354879
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76092335 8.45910792 12.17865431
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11239383 5.32230110 15.85896572
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61081907 1.95084327 13.02012644
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90721256 4.19329242 13.73644275
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81891377 4.26020540 12.05949386
7.33201195 0.98390270 8.43667655
6.51132729 0.93029842 15.26280577
4.89063085 1.84583925 7.92346370
3.84618415 1.43661815 15.54133394
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02599550 7.00922200 13.74657592
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62764987 9.53509094 13.90111825
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69771099 8.85604016 12.17080416
7.50171620 6.09504312 8.43549697
6.57035858 5.54745239 15.53875526
5.00683508 6.67405656 7.83667258
3.87258619 6.05842348 15.85101648
5.52200578 3.24287978 16.42157232
5.31114551 2.70595508 13.77276362
8.10253295 7.62497483 16.38459173
1.17911641 3.55447195 15.74050483
1.55849290 6.34295753 14.56259107
7.39179209 4.20225768 17.77299476
5.13677227 5.59110889 17.97924971
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
5.98170918 2.27434144 13.19883091
0.79268202 0.18154185 14.48641105
7.50478673 8.38579887 16.29386054
1.41935190 2.60393566 15.75609056
1.03706917 6.01624753 15.32383136
8.10861399 4.84851814 17.94597374
5.39044284 5.41280820 18.93991204
3.64019936 6.69750480 16.47961323
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4234235E+04 (-0.2385976E+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 = 46150.52027872
-Hartree energ DENC = -76260.90925944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69841661
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01186177
eigenvalues EBANDS = -1928.14613031
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.23508375 eV
energy without entropy = 4234.22322198 energy(sigma->0) = 4234.23112983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4660800E+04 (-0.4560305E+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 = 46150.52027872
-Hartree energ DENC = -76260.90925944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69841661
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01646788
eigenvalues EBANDS = -6588.95062438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.56480422 eV
energy without entropy = -426.58127209 energy(sigma->0) = -426.57029351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5160414E+03 (-0.5137896E+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 = 46150.52027872
-Hartree energ DENC = -76260.90925944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69841661
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03337702
eigenvalues EBANDS = -7105.00896122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.60623190 eV
energy without entropy = -942.63960893 energy(sigma->0) = -942.61735758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1237468E+02 (-0.1232907E+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 = 46150.52027872
-Hartree energ DENC = -76260.90925944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69841661
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03546048
eigenvalues EBANDS = -7117.38572468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.98091191 eV
energy without entropy = -955.01637239 energy(sigma->0) = -954.99273207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4073459E+00 (-0.4068237E+00)
number of electron 560.0000484 magnetization
augmentation part 51.8763486 magnetization
Broyden mixing:
rms(total) = 0.81127E+01 rms(broyden)= 0.81070E+01
rms(prec ) = 0.84250E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -76260.90925944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69841661
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03465006
eigenvalues EBANDS = -7117.79226019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.38825785 eV
energy without entropy = -955.42290791 energy(sigma->0) = -955.39980787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080317E+03 (-0.4707831E+02)
number of electron 560.0000412 magnetization
augmentation part 42.2303230 magnetization
Broyden mixing:
rms(total) = 0.37614E+01 rms(broyden)= 0.37591E+01
rms(prec ) = 0.37958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -77580.48543744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.52426946
PAW double counting = 45841.55546014 -45444.89444358
entropy T*S EENTRO = 0.11306873
eigenvalues EBANDS = -5750.40692891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.35656189 eV
energy without entropy = -847.46963062 energy(sigma->0) = -847.39425146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4192574E+00 (-0.1440466E+01)
number of electron 560.0000409 magnetization
augmentation part 41.5503743 magnetization
Broyden mixing:
rms(total) = 0.14689E+01 rms(broyden)= 0.14686E+01
rms(prec ) = 0.14988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
1.2720 1.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -77806.02671630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.57373863
PAW double counting = 65390.17224949 -64993.17549417
entropy T*S EENTRO = 0.06817968
eigenvalues EBANDS = -5535.78671152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93730449 eV
energy without entropy = -847.00548416 energy(sigma->0) = -846.96003105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4592488E+00 (-0.1303241E+00)
number of electron 560.0000412 magnetization
augmentation part 41.7568822 magnetization
Broyden mixing:
rms(total) = 0.63767E+00 rms(broyden)= 0.63748E+00
rms(prec ) = 0.66100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
2.1467 0.9971 1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -77912.62621112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.53996614
PAW double counting = 75302.25847782 -74905.28383895
entropy T*S EENTRO = 0.10596271
eigenvalues EBANDS = -5432.70986196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47805565 eV
energy without entropy = -846.58401836 energy(sigma->0) = -846.51337656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) : 0.1220509E-01 (-0.5883836E-01)
number of electron 560.0000411 magnetization
augmentation part 41.7209652 magnetization
Broyden mixing:
rms(total) = 0.21149E+00 rms(broyden)= 0.21076E+00
rms(prec ) = 0.23598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
2.5135 1.1024 1.1024 0.6689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78025.83407448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.98912367
PAW double counting = 81551.81016429 -81155.25983926
entropy T*S EENTRO = 0.10603883
eigenvalues EBANDS = -5323.51471333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46585056 eV
energy without entropy = -846.57188940 energy(sigma->0) = -846.50119684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.5291633E-01 (-0.4047406E-01)
number of electron 560.0000412 magnetization
augmentation part 41.6764398 magnetization
Broyden mixing:
rms(total) = 0.14537E+00 rms(broyden)= 0.14488E+00
rms(prec ) = 0.16263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.5243 1.1205 1.1205 0.5632 0.5356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78078.37511644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80576088
PAW double counting = 83215.44841360 -82819.03473444
entropy T*S EENTRO = 0.09002986
eigenvalues EBANDS = -5272.58473740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41293423 eV
energy without entropy = -846.50296410 energy(sigma->0) = -846.44294419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2272489E-01 (-0.1512512E-01)
number of electron 560.0000412 magnetization
augmentation part 41.6617934 magnetization
Broyden mixing:
rms(total) = 0.13724E+00 rms(broyden)= 0.13678E+00
rms(prec ) = 0.15441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
2.5439 1.1341 1.1341 0.6092 0.4590 0.4590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78084.79238950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96150379
PAW double counting = 83093.41667043 -82696.98271300
entropy T*S EENTRO = 0.11351142
eigenvalues EBANDS = -5266.34424220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39020935 eV
energy without entropy = -846.50372076 energy(sigma->0) = -846.42804649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.1411184E-01 (-0.8207755E-02)
number of electron 560.0000412 magnetization
augmentation part 41.6608852 magnetization
Broyden mixing:
rms(total) = 0.11789E+00 rms(broyden)= 0.11746E+00
rms(prec ) = 0.13525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
2.5431 1.1527 1.1527 0.6857 0.7097 0.7097 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78091.11811022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03996367
PAW double counting = 83031.40579164 -82634.95203451
entropy T*S EENTRO = 0.12887817
eigenvalues EBANDS = -5260.11803597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37609751 eV
energy without entropy = -846.50497568 energy(sigma->0) = -846.41905690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.1723786E-01 (-0.5586629E-02)
number of electron 560.0000411 magnetization
augmentation part 41.6618889 magnetization
Broyden mixing:
rms(total) = 0.88348E-01 rms(broyden)= 0.88068E-01
rms(prec ) = 0.10086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
2.5459 1.4198 1.0527 0.7573 0.7573 0.6493 0.6493 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78096.04999417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08647064
PAW double counting = 82832.34124924 -82435.84680333
entropy T*S EENTRO = 0.13888209
eigenvalues EBANDS = -5255.26611383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35885965 eV
energy without entropy = -846.49774175 energy(sigma->0) = -846.40515369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.7624768E-02 (-0.9384455E-02)
number of electron 560.0000411 magnetization
augmentation part 41.6639007 magnetization
Broyden mixing:
rms(total) = 0.94882E-01 rms(broyden)= 0.94217E-01
rms(prec ) = 0.10941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
2.4892 1.9910 1.0269 1.0269 0.8038 0.8038 0.4707 0.4707 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78107.72315253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18010268
PAW double counting = 82566.90177844 -82170.35599448
entropy T*S EENTRO = 0.13882529
eigenvalues EBANDS = -5243.73024399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35123489 eV
energy without entropy = -846.49006017 energy(sigma->0) = -846.39750998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) : 0.1425588E-02 (-0.1124832E-01)
number of electron 560.0000411 magnetization
augmentation part 41.6577431 magnetization
Broyden mixing:
rms(total) = 0.61963E-01 rms(broyden)= 0.61208E-01
rms(prec ) = 0.74267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
2.4597 2.4597 1.0428 1.0428 0.7334 0.7334 0.7827 0.4278 0.4278 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78120.58317884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29813178
PAW double counting = 82358.21147251 -81961.64221853
entropy T*S EENTRO = 0.14516319
eigenvalues EBANDS = -5231.01662911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34980930 eV
energy without entropy = -846.49497248 energy(sigma->0) = -846.39819703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.8371451E-02 (-0.3869453E-02)
number of electron 560.0000411 magnetization
augmentation part 41.6580294 magnetization
Broyden mixing:
rms(total) = 0.35099E-01 rms(broyden)= 0.34697E-01
rms(prec ) = 0.43802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0325
2.5689 2.1914 1.2171 1.2171 1.0245 0.6904 0.6904 0.7425 0.3905 0.3905
0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78129.64369705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35412030
PAW double counting = 82230.76718810 -81834.16087912
entropy T*S EENTRO = 0.14304685
eigenvalues EBANDS = -5222.03866663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34143785 eV
energy without entropy = -846.48448470 energy(sigma->0) = -846.38912013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3861805E-03 (-0.1374777E-02)
number of electron 560.0000411 magnetization
augmentation part 41.6623239 magnetization
Broyden mixing:
rms(total) = 0.22624E-01 rms(broyden)= 0.22328E-01
rms(prec ) = 0.30539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
2.5968 2.4999 1.2242 1.2242 0.6887 0.6887 0.8878 0.8878 0.7368 0.3853
0.3853 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78137.24216722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37229376
PAW double counting = 82233.74986447 -81837.12619410
entropy T*S EENTRO = 0.14669677
eigenvalues EBANDS = -5214.47976742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34182403 eV
energy without entropy = -846.48852080 energy(sigma->0) = -846.39072295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.2546408E-02 (-0.1838429E-02)
number of electron 560.0000411 magnetization
augmentation part 41.6623851 magnetization
Broyden mixing:
rms(total) = 0.50090E-01 rms(broyden)= 0.49804E-01
rms(prec ) = 0.58315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
2.6569 2.5610 1.7507 1.0337 1.0337 0.9957 0.9957 0.6760 0.6760 0.4886
0.4020 0.4020 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78145.52280179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41376820
PAW double counting = 82195.24957475 -81798.61601337
entropy T*S EENTRO = 0.14419054
eigenvalues EBANDS = -5206.25053849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34437044 eV
energy without entropy = -846.48856098 energy(sigma->0) = -846.39243395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.1749367E-02 (-0.1470075E-02)
number of electron 560.0000411 magnetization
augmentation part 41.6603576 magnetization
Broyden mixing:
rms(total) = 0.21697E-01 rms(broyden)= 0.21068E-01
rms(prec ) = 0.25284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1119
3.3708 2.5818 2.0458 1.0951 1.0951 0.6763 0.6763 0.9925 0.7844 0.7844
0.4205 0.4205 0.2343 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78156.17550014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46164074
PAW double counting = 82208.34194888 -81811.70792558
entropy T*S EENTRO = 0.14904631
eigenvalues EBANDS = -5195.65277972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34611980 eV
energy without entropy = -846.49516611 energy(sigma->0) = -846.39580191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3457956E-02 (-0.2003872E-03)
number of electron 560.0000411 magnetization
augmentation part 41.6593372 magnetization
Broyden mixing:
rms(total) = 0.11879E-01 rms(broyden)= 0.11867E-01
rms(prec ) = 0.13840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
3.6983 2.5659 2.0793 1.1039 1.1039 1.1007 0.8902 0.8902 0.6774 0.6774
0.2343 0.4702 0.4702 0.4033 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78163.06095180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48713773
PAW double counting = 82210.29794883 -81813.66063728
entropy T*S EENTRO = 0.14837323
eigenvalues EBANDS = -5188.79889819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34957776 eV
energy without entropy = -846.49795099 energy(sigma->0) = -846.39903550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1726634E-02 (-0.6899844E-04)
number of electron 560.0000411 magnetization
augmentation part 41.6598013 magnetization
Broyden mixing:
rms(total) = 0.61984E-02 rms(broyden)= 0.61741E-02
rms(prec ) = 0.77178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
4.3363 2.5718 2.2203 1.2225 1.2225 1.1823 0.9018 0.9018 0.6775 0.6775
0.6484 0.5437 0.2343 0.4189 0.4189 0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78165.80396785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48983507
PAW double counting = 82219.64934373 -81823.01067059
entropy T*S EENTRO = 0.14807847
eigenvalues EBANDS = -5186.06137294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35130439 eV
energy without entropy = -846.49938286 energy(sigma->0) = -846.40066388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2291554E-02 (-0.3608320E-04)
number of electron 560.0000411 magnetization
augmentation part 41.6596607 magnetization
Broyden mixing:
rms(total) = 0.27666E-02 rms(broyden)= 0.27161E-02
rms(prec ) = 0.36379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
5.3560 2.6260 2.5331 1.3753 1.3753 1.0562 1.0562 0.6776 0.6776 0.8041
0.8041 0.7948 0.2343 0.4231 0.4231 0.4541 0.4541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78169.20531777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49286580
PAW double counting = 82237.81726977 -81841.17997179
entropy T*S EENTRO = 0.14787836
eigenvalues EBANDS = -5182.66377003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35359595 eV
energy without entropy = -846.50147430 energy(sigma->0) = -846.40288873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1229882E-02 (-0.1651096E-04)
number of electron 560.0000411 magnetization
augmentation part 41.6595664 magnetization
Broyden mixing:
rms(total) = 0.35391E-02 rms(broyden)= 0.35257E-02
rms(prec ) = 0.40302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
5.9470 2.7640 2.4292 1.5288 1.5288 0.6778 0.6778 1.0707 1.0707 0.8945
0.8945 0.8976 0.7027 0.2343 0.4215 0.4215 0.4603 0.4603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78171.08211718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49408647
PAW double counting = 82250.75567308 -81854.12037062
entropy T*S EENTRO = 0.14813484
eigenvalues EBANDS = -5180.78768213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35482583 eV
energy without entropy = -846.50296067 energy(sigma->0) = -846.40420411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5682087E-03 (-0.1084800E-04)
number of electron 560.0000411 magnetization
augmentation part 41.6593393 magnetization
Broyden mixing:
rms(total) = 0.25482E-02 rms(broyden)= 0.25230E-02
rms(prec ) = 0.30643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
6.7443 2.8208 2.3568 2.3568 1.3154 1.3154 1.0609 1.0609 0.6776 0.6776
0.8140 0.8140 0.8043 0.7168 0.2343 0.4211 0.4211 0.4487 0.4792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78171.61342710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49353783
PAW double counting = 82248.15535347 -81851.52081224
entropy T*S EENTRO = 0.14779657
eigenvalues EBANDS = -5180.25529227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35539404 eV
energy without entropy = -846.50319060 energy(sigma->0) = -846.40465956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.3844695E-03 (-0.4688954E-05)
number of electron 560.0000411 magnetization
augmentation part 41.6593682 magnetization
Broyden mixing:
rms(total) = 0.85320E-03 rms(broyden)= 0.83868E-03
rms(prec ) = 0.10259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
7.2140 3.0810 2.4974 1.8781 1.8781 1.2509 1.1006 1.0023 1.0023 0.6775
0.6775 0.9003 0.8308 0.8308 0.6627 0.2343 0.4210 0.4210 0.4815 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78172.01439207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49253383
PAW double counting = 82247.44663345 -81850.81226285
entropy T*S EENTRO = 0.14793730
eigenvalues EBANDS = -5179.85367788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35577851 eV
energy without entropy = -846.50371581 energy(sigma->0) = -846.40509094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1348974E-03 (-0.2049395E-05)
number of electron 560.0000411 magnetization
augmentation part 41.6593757 magnetization
Broyden mixing:
rms(total) = 0.14877E-02 rms(broyden)= 0.14776E-02
rms(prec ) = 0.16858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
7.4644 3.3652 2.5510 2.0621 2.0621 1.1814 1.1814 1.1145 1.1145 0.6775
0.6775 0.8414 0.8414 0.7903 0.7054 0.7054 0.2343 0.4211 0.4211 0.4737
0.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78172.09816702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49145664
PAW double counting = 82249.04803927 -81852.41396470
entropy T*S EENTRO = 0.14796336
eigenvalues EBANDS = -5179.76869066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35591340 eV
energy without entropy = -846.50387676 energy(sigma->0) = -846.40523452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.8016896E-04 (-0.1827645E-05)
number of electron 560.0000411 magnetization
augmentation part 41.6594772 magnetization
Broyden mixing:
rms(total) = 0.66995E-03 rms(broyden)= 0.65698E-03
rms(prec ) = 0.75547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
7.5863 3.4551 2.5494 2.3543 1.4364 1.4364 1.3141 1.1047 1.1047 0.9558
0.9558 0.6776 0.6776 0.7924 0.7924 0.7400 0.7400 0.2343 0.4211 0.4211
0.4743 0.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78172.08849762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49069479
PAW double counting = 82248.10235134 -81851.46801441
entropy T*S EENTRO = 0.14777298
eigenvalues EBANDS = -5179.77775035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35599357 eV
energy without entropy = -846.50376655 energy(sigma->0) = -846.40525123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2589587E-04 (-0.4011471E-06)
number of electron 560.0000411 magnetization
augmentation part 41.6594417 magnetization
Broyden mixing:
rms(total) = 0.78496E-03 rms(broyden)= 0.78369E-03
rms(prec ) = 0.89668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
7.6582 3.4858 2.5034 2.3860 1.5534 1.3999 1.3999 1.1168 1.1168 1.1040
1.1040 0.6776 0.6776 0.7911 0.7911 0.7528 0.7528 0.2343 0.4211 0.4211
0.4503 0.4765 0.5897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78172.09804174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49108735
PAW double counting = 82247.18589763 -81850.55146593
entropy T*S EENTRO = 0.14773592
eigenvalues EBANDS = -5179.76868241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35601947 eV
energy without entropy = -846.50375539 energy(sigma->0) = -846.40526478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1524422E-04 (-0.2790547E-06)
number of electron 560.0000411 magnetization
augmentation part 41.6594205 magnetization
Broyden mixing:
rms(total) = 0.23797E-03 rms(broyden)= 0.23297E-03
rms(prec ) = 0.28088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
7.8698 4.0055 2.6005 2.6005 1.7974 1.5003 1.3263 1.3263 0.6776 0.6776
1.0065 1.0065 1.0471 0.9868 0.9868 0.7942 0.7942 0.7628 0.7059 0.2343
0.4211 0.4211 0.4755 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78172.11491442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49140507
PAW double counting = 82246.85594012 -81850.22146243
entropy T*S EENTRO = 0.14776146
eigenvalues EBANDS = -5179.75221422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35603471 eV
energy without entropy = -846.50379617 energy(sigma->0) = -846.40528853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1175250E-04 (-0.1193028E-06)
number of electron 560.0000411 magnetization
augmentation part 41.6594030 magnetization
Broyden mixing:
rms(total) = 0.16408E-03 rms(broyden)= 0.16104E-03
rms(prec ) = 0.18726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
7.9781 4.2759 2.8530 2.5042 2.0705 1.5082 1.5082 1.3157 1.3157 0.6776
0.6776 1.0534 1.0534 0.9783 0.9227 0.9227 0.7960 0.7960 0.7197 0.7197
0.2343 0.4211 0.4211 0.4754 0.4507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78172.12532804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49165848
PAW double counting = 82246.49493908 -81849.86042507
entropy T*S EENTRO = 0.14775837
eigenvalues EBANDS = -5179.74209901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35604647 eV
energy without entropy = -846.50380484 energy(sigma->0) = -846.40529926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3002111E-05 (-0.5664536E-07)
number of electron 560.0000411 magnetization
augmentation part 41.6594030 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.52027872
-Hartree energ DENC = -78172.11888677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49161235
PAW double counting = 82246.49635501 -81849.86178502
entropy T*S EENTRO = 0.14773688
eigenvalues EBANDS = -5179.74853164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35604947 eV
energy without entropy = -846.50378635 energy(sigma->0) = -846.40529510
--------------------------------------------------------------------------------------------------------
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 -90.0712 2 -90.0886 3 -90.1230 4 -89.9046 5 -89.9463
6 -90.0860 7 -90.2881 8 -90.0201 9 -90.0441 10 -89.7609
11 -89.9042 12 -90.2017 13 -90.0836 14 -90.0080 15 -90.1936
16 -90.0494 17 -90.9086 18 -89.9090 19 -90.1604 20 -90.0556
21 -90.2085 22 -89.9903 23 -89.9778 24 -90.5081 25 -89.9097
26 -90.3148 27 -90.0662 28 -91.0157 29 -90.6197 30 -90.3376
31 -90.3623 32 -75.4586 33 -76.0662 34 -75.9642 35 -76.0119
36 -76.4571 37 -75.9175 38 -75.9601 39 -75.6606 40 -75.9672
41 -76.1049 42 -75.9896 43 -75.7312 44 -75.9487 45 -76.2345
46 -75.9228 47 -76.4243 48 -75.4409 49 -75.9043 50 -75.9190
51 -75.7944 52 -76.4445 53 -76.0295 54 -75.9765 55 -76.0956
56 -75.9749 57 -76.0721 58 -75.9856 59 -76.1278 60 -75.9185
61 -75.8895 62 -76.2913 63 -75.4478 64 -76.2336 65 -75.9271
66 -76.6607 67 -76.4911 68 -76.1733 69 -75.9307 70 -76.3594
71 -75.9883 72 -76.1591 73 -75.9819 74 -76.3032 75 -75.9893
76 -76.4882 77 -76.0394 78 -76.1770 79 -75.4465 80 -75.8535
81 -75.9087 82 -76.3680 83 -76.4963 84 -75.9656 85 -75.9574
86 -76.7009 87 -75.9977 88 -76.3057 89 -75.9942 90 -76.2096
91 -75.9283 92 -75.9342 93 -75.9403 94 -75.9945 95 -76.1094
96 -76.1284 97 -76.1502 98 -76.1134 99 -75.6678 100 -75.6590
101 -76.3537 102 -38.9404 103 -40.6911 104 -38.9535 105 -40.6704
106 -38.9232 107 -40.7195 108 -38.9423 109 -40.7257 110 -40.1594
111 -40.2031 112 -40.4087 113 -39.9642 114 -39.6841 115 -39.8624
116 -40.2196 117 -40.8613
E-fermi : -2.2869 XC(G=0): -6.1329 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1638 2.00000
2 -21.6579 2.00000
3 -21.5891 2.00000
4 -21.5005 2.00000
5 -21.4611 2.00000
6 -21.3624 2.00000
7 -21.3418 2.00000
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160 -5.1968 2.00000
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162 -5.1474 2.00000
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180 -4.6740 2.00000
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194 -4.3852 2.00000
195 -4.3728 2.00000
196 -4.3605 2.00000
197 -4.3185 2.00000
198 -4.3071 2.00000
199 -4.3010 2.00000
200 -4.2507 2.00000
201 -4.2143 2.00000
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205 -4.1185 2.00000
206 -4.1017 2.00000
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208 -4.0510 2.00000
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210 -4.0166 2.00000
211 -4.0063 2.00000
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215 -3.8571 2.00000
216 -3.8472 2.00000
217 -3.8391 2.00000
218 -3.7890 2.00000
219 -3.7549 2.00000
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221 -3.7398 2.00000
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224 -3.6751 2.00000
225 -3.6381 2.00000
226 -3.6041 2.00000
227 -3.5894 2.00000
228 -3.5773 2.00000
229 -3.5599 2.00000
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231 -3.5310 2.00000
232 -3.5226 2.00000
233 -3.4953 2.00000
234 -3.4673 2.00000
235 -3.4439 2.00000
236 -3.4011 2.00000
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238 -3.3818 2.00000
239 -3.3571 2.00000
240 -3.3466 2.00000
241 -3.3393 2.00000
242 -3.2858 2.00000
243 -3.2823 2.00000
244 -3.2692 2.00000
245 -3.2413 2.00000
246 -3.2229 2.00000
247 -3.1692 2.00000
248 -3.1395 2.00000
249 -3.1354 2.00000
250 -3.1303 2.00000
251 -3.1009 2.00000
252 -3.0925 2.00000
253 -3.0620 2.00000
254 -3.0362 2.00000
255 -3.0015 2.00001
256 -2.9793 2.00001
257 -2.9770 2.00001
258 -2.9428 2.00004
259 -2.9385 2.00004
260 -2.9200 2.00007
261 -2.9101 2.00010
262 -2.8848 2.00020
263 -2.8635 2.00035
264 -2.8471 2.00054
265 -2.8290 2.00086
266 -2.8000 2.00172
267 -2.7452 2.00558
268 -2.7301 2.00749
269 -2.6687 2.02124
270 -2.6493 2.02795
271 -2.6362 2.03315
272 -2.5827 2.05717
273 -2.5328 2.07091
274 -2.5174 2.06914
275 -2.4785 2.04034
276 -2.4762 2.03719
277 -2.4394 1.95946
278 -2.4143 1.87175
279 -2.3870 1.74048
280 -2.3778 1.68799
281 2.7075 -0.00000
282 3.1157 0.00000
283 3.5881 0.00000
284 3.9911 0.00000
285 4.3653 0.00000
286 4.3803 0.00000
287 4.4736 0.00000
288 4.5609 0.00000
289 4.6783 0.00000
290 4.8769 0.00000
291 4.9388 0.00000
292 5.0262 0.00000
293 5.0963 0.00000
294 5.2373 0.00000
295 5.2979 0.00000
296 5.3537 0.00000
297 5.4162 0.00000
298 5.4566 0.00000
299 5.5075 0.00000
300 5.5678 0.00000
301 5.5828 0.00000
302 5.7051 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 483.59719 483.59719 483.59719
Ewald 57541.61512 57742.28140-69133.56522 6.74803 305.29542 -237.46928
Hartree 67696.08561 67467.56556-56991.51943 29.93977 290.40265 -113.57742
E(xc) -2610.86334 -2608.69008 -2610.54294 0.91330 -0.08347 -0.44633
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Kinetic 10564.51477 10454.52644 10425.77044 -8.17010 2.84546 41.47803
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -16.7360270 -26.7826435 -44.0532219 5.7683778 1.6165871 -0.7706578
in kB -12.0539835 -19.2899750 -31.7289646 4.1546258 1.1643333 -0.5550598
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.899E+02 -.859E+02 0.440E+02 0.270E-12 0.131E-11 0.213E-11 0.899E+02 0.859E+02 -.440E+02 -.280E-03 -.680E-03 -.424E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.034887 0.034206 0.026426
3.58065 1.22216 7.20237 -0.058539 -0.052707 0.030504
2.96559 0.87128 14.27818 -0.015280 0.008318 -0.007647
0.91763 3.88766 3.51309 -0.027438 -0.004331 0.101377
0.84938 3.73618 10.84339 -0.211257 0.289889 -0.632860
3.36384 3.62790 5.36278 0.019566 0.005676 0.077847
3.31635 3.41723 12.58489 0.092371 0.156366 0.156310
1.19462 6.16473 8.95528 -0.038930 -0.139245 0.120459
3.63807 6.09720 7.19090 0.023238 0.018770 0.110939
3.10739 5.83222 14.41201 -0.015019 0.133195 -0.082956
1.04515 8.74535 3.44062 0.018432 -0.002608 0.109249
0.79931 8.55019 10.86674 0.251022 -0.072833 -0.052672
3.44327 8.50887 5.35962 -0.005584 -0.042710 0.109767
3.30719 8.19746 12.62037 0.011445 -0.136601 0.040505
6.02722 1.70194 9.06670 0.057209 -0.087040 -0.217184
8.41137 0.97806 7.22696 0.068945 0.004361 0.014826
7.91710 1.18812 14.44428 0.035101 0.055088 0.044997
5.75312 3.60997 3.48643 0.009987 0.018819 0.103432
5.78579 4.15253 10.80634 -0.163822 0.872053 -0.283991
8.19149 3.40094 5.38287 0.024631 0.003616 0.094704
8.10355 3.44739 12.56133 -0.023557 -0.008158 0.032810
6.09912 6.62892 9.02959 -0.063203 -0.057830 0.127333
8.47371 5.90592 7.15372 -0.005725 0.035789 0.088790
7.95507 6.40783 15.29477 -0.264155 -0.204884 0.096872
5.82431 8.48726 3.46446 -0.004577 0.019113 0.103304
5.68854 9.02657 10.85883 0.389477 -0.654480 0.558578
8.28989 8.29991 5.31138 0.007634 -0.008415 0.137234
8.13357 8.34671 12.77128 -0.013002 0.003428 0.014782
9.39794 3.78847 15.23773 -0.071026 0.001455 0.085067
5.31174 2.09947 15.30329 0.024306 0.276561 0.200460
6.03762 4.74732 16.91174 1.666139 -1.341931 -0.789904
0.63546 0.18203 2.42785 -0.012383 -0.006871 -0.036930
0.73207 0.31376 10.27931 -0.123398 0.010578 -0.085282
2.87554 2.37976 6.29488 -0.006472 0.044368 -0.025115
2.99899 1.83746 12.95282 -0.010376 0.029172 0.000235
1.44258 2.65182 2.52740 0.008442 0.002850 -0.048315
1.45982 2.72874 9.72879 -0.023150 -0.080339 -0.035253
4.01271 4.80434 6.28263 0.007308 -0.111577 -0.062041
3.44670 4.30844 13.95780 0.008650 0.167497 0.149324
4.47080 3.04400 4.31939 0.061529 -0.023566 -0.057180
4.30768 3.68722 11.26732 -0.530720 -0.670226 1.398704
2.10813 4.27747 4.56105 -0.073512 0.018745 -0.061409
1.86499 3.95508 12.05646 -0.006006 -0.002637 0.036240
2.54297 0.71836 8.35384 0.043108 -0.001017 -0.028173
1.47079 0.73843 14.91950 -0.030929 -0.014431 -0.008420
0.07447 1.44374 7.88135 -0.021504 0.026094 -0.043346
8.72933 2.25598 15.40501 -0.002888 -0.010137 -0.024104
0.43282 5.10407 2.57692 0.004581 -0.000251 -0.025144
0.62879 5.16990 10.11027 -0.208804 0.093021 -0.306086
2.94232 7.26556 6.29074 -0.023310 0.084634 -0.070931
3.64745 6.70071 13.12283 -0.024202 0.026845 0.196400
1.55355 7.46494 2.50534 0.002257 -0.016449 -0.040525
1.34154 7.61766 9.66182 -0.033101 0.080040 0.045828
4.04763 9.70253 6.29233 0.017326 -0.065254 -0.047718
3.62180 9.18881 13.87355 0.010039 -0.012787 -0.017912
4.58206 7.92083 4.35471 0.067680 0.006133 -0.049360
4.22387 8.51366 11.33720 0.418750 0.274147 -0.493395
2.21342 9.14452 4.50882 -0.072808 0.020004 -0.062347
1.76092 8.45911 12.17865 -0.019082 0.006146 0.002933
2.63791 5.65983 8.40368 0.024473 0.018882 -0.056840
0.21787 6.29261 7.66720 0.002022 0.043086 -0.057022
9.11239 5.32230 15.85897 -0.000917 0.021413 0.002070
5.37499 9.65934 2.45523 0.033166 -0.019229 -0.034513
5.54627 0.81586 10.35004 0.081326 -0.051594 0.241603
7.90330 1.93310 6.01566 -0.023860 0.066990 -0.034771
7.61082 1.95084 13.02013 0.004829 -0.009292 -0.000507
6.27660 2.34148 2.54339 -0.002031 -0.011531 -0.042027
6.35765 3.19769 9.61702 0.054388 -0.049107 0.189214
8.50401 4.36893 6.64983 -0.003127 -0.110556 -0.089707
8.90721 4.19329 13.73644 0.007071 0.019997 -0.037703
9.43985 3.24281 4.36181 0.099186 -0.018179 -0.079974
9.16057 3.21527 11.41894 1.188026 -0.280526 -1.805277
6.91752 3.98328 4.56456 -0.074880 0.020693 -0.058983
6.81891 4.26021 12.05949 -0.060732 0.024617 -0.035654
7.33201 0.98390 8.43668 -0.099525 0.030359 0.060564
6.51133 0.93030 15.26281 -0.042014 0.009951 0.015818
4.89063 1.84584 7.92346 0.035676 0.015579 0.047774
3.84618 1.43662 15.54133 0.013470 -0.034188 0.001476
5.33828 4.79881 2.48351 0.017243 0.011448 -0.055847
5.66636 5.67604 10.26968 -0.178004 0.018330 -0.311201
7.98832 6.81285 5.89714 -0.019592 0.073993 -0.069422
8.02600 7.00922 13.74658 0.014245 0.007159 -0.015262
6.31671 7.20436 2.52549 0.009059 -0.003553 -0.037464
6.25662 8.12866 9.63391 -0.012520 0.111758 -0.058621
8.60621 9.23844 6.60336 0.005229 -0.080117 -0.067292
8.62765 9.53509 13.90112 0.002574 0.016254 0.008181
9.53717 8.16664 4.29089 0.097820 -0.004322 -0.078468
9.06503 8.10797 11.39279 -0.805809 0.196381 1.798912
7.01990 8.89665 4.49628 -0.084765 0.052459 -0.082446
6.69771 8.85604 12.17080 -0.044140 0.014004 -0.014989
7.50172 6.09504 8.43550 0.004854 -0.018274 -0.032050
6.57036 5.54745 15.53876 -0.363749 0.124538 0.496902
5.00684 6.67406 7.83667 -0.033611 0.013582 -0.085049
3.87259 6.05842 15.85102 0.682437 -2.027549 -2.279553
5.52201 3.24288 16.42157 -0.251865 0.718158 0.203380
5.31115 2.70596 13.77276 -0.046948 -0.017964 -0.038659
8.10253 7.62497 16.38459 0.042722 0.020668 0.046420
1.17912 3.55447 15.74050 0.010964 0.021172 -0.013653
1.55849 6.34296 14.56259 0.022606 -0.046105 0.011874
7.39179 4.20226 17.77299 -0.124371 0.559333 0.014353
5.13677 5.59111 17.97925 0.053618 -0.095417 1.689294
0.94317 1.12583 2.52410 -0.000852 -0.007547 0.007506
1.88421 2.93589 1.71068 0.006397 -0.012166 0.023716
0.87289 5.99837 2.57787 -0.001111 -0.010767 0.013283
1.98471 7.71363 1.67129 0.000822 -0.008903 0.038326
5.71013 0.85173 2.54231 0.001055 -0.017187 -0.010189
6.65283 2.60701 1.68821 0.002282 -0.006649 0.029445
5.71277 5.72099 2.54868 0.005367 -0.009401 0.010941
6.70632 7.45709 1.67235 0.008331 -0.011130 0.035232
5.98171 2.27434 13.19883 0.018582 -0.007016 -0.015547
0.79268 0.18154 14.48641 0.002015 0.010333 0.003952
7.50479 8.38580 16.29386 0.003052 0.019769 -0.009037
1.41935 2.60394 15.75609 0.009192 -0.018203 -0.003200
1.03707 6.01625 15.32383 -0.035564 0.033513 0.005950
8.10861 4.84852 17.94597 -0.359163 -0.189550 -0.098684
5.39044 5.41281 18.93991 -0.293985 0.203514 -1.581820
3.64020 6.69750 16.47961 -0.711487 1.680429 1.575214
-----------------------------------------------------------------------------------
total drift: -0.027980 -0.000194 0.007557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3560494679 eV
energy without entropy= -846.5037863521 energy(sigma->0) = -846.40529510
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.530 2.148
6 0.619 0.975 0.509 2.103
7 0.606 0.927 0.470 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.973 0.490 2.089
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.526 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.560 2.233
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.931 0.456 2.004
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.599 0.892 0.433 1.924
29 0.621 0.947 0.465 2.034
30 0.625 0.973 0.494 2.092
31 0.614 0.917 0.441 1.972
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.976 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.991 0.006 4.233
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.984 0.006 4.230
52 1.238 2.971 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.949 0.006 4.197
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 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.223
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.966 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.950 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.237 2.960 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.244
92 1.239 2.956 0.006 4.201
93 1.230 3.008 0.005 4.243
94 1.237 2.998 0.011 4.246
95 1.227 2.990 0.004 4.221
96 1.247 2.978 0.011 4.236
97 1.243 2.955 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.247 2.931 0.010 4.188
101 1.248 2.931 0.010 4.189
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.151 0.006 0.000 0.157
116 0.143 0.005 0.000 0.148
117 0.166 0.007 0.001 0.174
--------------------------------------------------
tot 108.13 239.21 16.06 363.40
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1048.929
User time (sec): 842.381
System time (sec): 206.548
Elapsed time (sec): 1048.991
Maximum memory used (kb): 947624.
Average memory used (kb): N/A
Minor page faults: 320765
Major page faults: 0
Voluntary context switches: 26063