iterations/neb0_image09_iter76_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 01:13:40
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 0.303 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 0.613- 39 1.62 94 1.62 51 1.63 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- 51 1.61 57 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 0.124 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 1.58 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 0.627 0.483 0.722- 95 1.63 92 1.65 101 1.65 100 1.65
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 0.370 0.688 0.559- 14 1.61 10 1.63
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.870 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 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 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 0.400 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 0.156 0.650 0.621- 114 0.98 10 1.64
100 0.760 0.435 0.761- 115 0.97 31 1.65
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 0.080 0.018 0.618- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.146 0.270 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 0.553 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
0.303447130 0.089938020 0.609452330
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340683380 0.350997850 0.537189320
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315181130 0.598801090 0.613422530
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338593680 0.842286640 0.538535030
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811178050 0.123505350 0.617271130
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831618610 0.354221310 0.536234020
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814712410 0.659117670 0.653756010
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834003510 0.857059260 0.545403280
0.964221550 0.390047490 0.650585450
0.542822480 0.219493000 0.653688890
0.626530040 0.483424850 0.722401650
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306029120 0.189071220 0.552792620
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352343780 0.442657290 0.595304170
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191339520 0.406060290 0.514569370
0.260968990 0.073721060 0.356579720
0.150073210 0.075114920 0.636829740
0.007642540 0.148162020 0.336411780
0.895578250 0.232957280 0.658026830
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370313160 0.688071440 0.559001190
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372094780 0.943959910 0.591937360
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180024840 0.870218540 0.520027890
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932979970 0.546641300 0.677333410
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780177530 0.201445280 0.556340010
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914170990 0.431120660 0.586324080
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699631540 0.437628850 0.514732030
0.752439570 0.100971920 0.360115750
0.666555310 0.100026680 0.652450330
0.501895550 0.189427200 0.338209490
0.393116000 0.149670000 0.663412750
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.821981950 0.719917940 0.587311340
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882938640 0.979344790 0.594087290
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686915530 0.909034330 0.519493950
0.769855280 0.625497020 0.360065400
0.672644330 0.574067290 0.665914090
0.513820880 0.684917630 0.334504850
0.399551240 0.618954800 0.672476170
0.562483590 0.337526070 0.700987650
0.542716750 0.278611360 0.587644410
0.834461000 0.784714980 0.699797970
0.121083620 0.366797620 0.671638520
0.156444280 0.650323850 0.620982620
0.759984550 0.435333820 0.761204000
0.523912760 0.568510200 0.766109820
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
0.612609720 0.233915350 0.563697630
0.080473430 0.018135040 0.618313160
0.771995630 0.862173510 0.696570250
0.146369380 0.269504050 0.672750510
0.104710800 0.619077790 0.654327660
0.831233810 0.503655720 0.766859420
0.552571130 0.557893350 0.805604110
0.370820300 0.679640210 0.703010340
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
0.30344713 0.08993802 0.60945233
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34068338 0.35099785 0.53718932
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31518113 0.59880109 0.61342253
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33859368 0.84228664 0.53853503
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81117805 0.12350535 0.61727113
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83161861 0.35422131 0.53623402
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81471241 0.65911767 0.65375601
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83400351 0.85705926 0.54540328
0.96422155 0.39004749 0.65058545
0.54282248 0.21949300 0.65368889
0.62653004 0.48342485 0.72240165
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30602912 0.18907122 0.55279262
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35234378 0.44265729 0.59530417
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19133952 0.40606029 0.51456937
0.26096899 0.07372106 0.35657972
0.15007321 0.07511492 0.63682974
0.00764254 0.14816202 0.33641178
0.89557825 0.23295728 0.65802683
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37031316 0.68807144 0.55900119
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37209478 0.94395991 0.59193736
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18002484 0.87021854 0.52002789
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93297997 0.54664130 0.67733341
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78017753 0.20144528 0.55634001
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91417099 0.43112066 0.58632408
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69963154 0.43762885 0.51473203
0.75243957 0.10097192 0.36011575
0.66655531 0.10002668 0.65245033
0.50189555 0.18942720 0.33820949
0.39311600 0.14967000 0.66341275
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82198195 0.71991794 0.58731134
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88293864 0.97934479 0.59408729
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68691553 0.90903433 0.51949395
0.76985528 0.62549702 0.36006540
0.67264433 0.57406729 0.66591409
0.51382088 0.68491763 0.33450485
0.39955124 0.61895480 0.67247617
0.56248359 0.33752607 0.70098765
0.54271675 0.27861136 0.58764441
0.83446100 0.78471498 0.69979797
0.12108362 0.36679762 0.67163852
0.15644428 0.65032385 0.62098262
0.75998455 0.43533382 0.76120400
0.52391276 0.56851020 0.76610982
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
0.61260972 0.23391535 0.56369763
0.08047343 0.01813504 0.61831316
0.77199563 0.86217351 0.69657025
0.14636938 0.26950405 0.67275051
0.10471080 0.61907779 0.65432766
0.83123381 0.50365572 0.76685942
0.55257113 0.55789335 0.80560411
0.37082030 0.67964021 0.70301034
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95688594 0.87638485 14.27805416
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31972787 3.42023537 12.58509949
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07122579 5.83490944 14.37106674
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.29936517 8.20751055 12.61662635
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90437850 1.20347565 14.46123051
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10355785 3.45164580 12.56271903
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93881843 6.42265349 15.31598660
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12679708 8.35145969 12.77753351
9.39568333 3.80074756 15.24170774
5.28943595 2.13881003 15.31441413
6.10510920 4.71064643 16.92419469
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98204567 1.84237047 12.95064861
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43335054 4.31339428 13.94659560
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86447351 3.95678141 12.05516654
2.54296535 0.71836160 8.35383557
1.46236138 0.73194382 14.91944336
0.07447136 1.44373813 7.88134753
8.72680105 2.27001028 15.41604200
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.60844993 6.70478829 13.09610100
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62581061 9.19824743 13.86771905
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75421965 8.47968792 12.18304700
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09125538 5.32664775 15.86835038
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60229951 1.96294727 13.03375573
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90797466 4.20097767 13.73621292
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81743361 4.26439556 12.05897728
7.33201195 0.98390270 8.43667655
6.49512824 0.97469198 15.28539755
4.89063085 1.84583925 7.92346370
3.83064810 1.45843237 15.54222161
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.00965516 7.01511078 13.75934213
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60363665 9.54304902 13.91808692
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69352474 8.85792140 12.17053802
7.50171620 6.09504312 8.43549697
6.55446160 5.59389538 15.60082221
5.00683508 6.67405656 7.83667258
3.89335514 6.03129364 15.75455652
5.48102010 3.28896203 16.42251435
5.28840568 2.71487825 13.76714519
8.13125501 7.64651387 16.39464291
1.17987754 3.57419338 15.73493232
1.52444313 6.33696370 14.54818211
7.40553265 4.24203205 17.83324373
5.10517359 5.53974531 17.94817571
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
5.96946515 2.27934602 13.20612769
0.78415885 0.17671363 14.48564285
7.52257246 8.40129458 16.31902491
1.42627008 2.62613370 15.76098367
1.02033554 6.03249209 15.32937903
8.09980824 4.90778251 17.96573710
5.38442991 5.43629133 18.87343530
3.61339167 6.62263169 16.46990128
--------------------------------------------------------------------------------------------------------
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) : 0.4223950E+04 (-0.2387669E+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 = 46146.01770345
-Hartree energ DENC = -76251.51202476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92173255
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00845748
eigenvalues EBANDS = -1943.54563088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.95015424 eV
energy without entropy = 4223.94169675 energy(sigma->0) = 4223.94733508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654313E+04 (-0.4555802E+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 = 46146.01770345
-Hartree energ DENC = -76251.51202476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92173255
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02050170
eigenvalues EBANDS = -6597.87031268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.36248335 eV
energy without entropy = -430.38298505 energy(sigma->0) = -430.36931725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126631E+03 (-0.5104995E+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 = 46146.01770345
-Hartree energ DENC = -76251.51202476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92173255
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18883611
eigenvalues EBANDS = -7110.70177389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.02561014 eV
energy without entropy = -943.21444625 energy(sigma->0) = -943.08855551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222541E+02 (-0.1218042E+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 = 46146.01770345
-Hartree energ DENC = -76251.51202476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92173255
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19276026
eigenvalues EBANDS = -7122.93110894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25102105 eV
energy without entropy = -955.44378130 energy(sigma->0) = -955.31527447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4021128E+00 (-0.4015705E+00)
number of electron 560.0000400 magnetization
augmentation part 51.8796638 magnetization
Broyden mixing:
rms(total) = 0.81256E+01 rms(broyden)= 0.81200E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -76251.51202476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92173255
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19259478
eigenvalues EBANDS = -7123.33305622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65313380 eV
energy without entropy = -955.84572858 energy(sigma->0) = -955.71733206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080130E+03 (-0.4716069E+02)
number of electron 560.0000337 magnetization
augmentation part 42.2394047 magnetization
Broyden mixing:
rms(total) = 0.37619E+01 rms(broyden)= 0.37596E+01
rms(prec ) = 0.37954E+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 = 46146.01770345
-Hartree energ DENC = -77575.04707186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77825806
PAW double counting = 45909.95828065 -45513.32500464
entropy T*S EENTRO = 0.06463155
eigenvalues EBANDS = -5751.80414141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64017321 eV
energy without entropy = -847.70480476 energy(sigma->0) = -847.66171706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5526300E+00 (-0.1466694E+01)
number of electron 560.0000336 magnetization
augmentation part 41.5582820 magnetization
Broyden mixing:
rms(total) = 0.14749E+01 rms(broyden)= 0.14747E+01
rms(prec ) = 0.15052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
1.2833 1.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -77794.60393683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92634178
PAW double counting = 65542.02906596 -65145.07630347
entropy T*S EENTRO = 0.10641341
eigenvalues EBANDS = -5543.20399851
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08754321 eV
energy without entropy = -847.19395662 energy(sigma->0) = -847.12301435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3473090E+00 (-0.1644619E+00)
number of electron 560.0000338 magnetization
augmentation part 41.7734502 magnetization
Broyden mixing:
rms(total) = 0.60654E+00 rms(broyden)= 0.60646E+00
rms(prec ) = 0.62510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
1.0719 1.0719 2.3670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -77909.87154417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96080768
PAW double counting = 75831.25214803 -75434.33361693
entropy T*S EENTRO = 0.05286218
eigenvalues EBANDS = -5431.53576542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74023419 eV
energy without entropy = -846.79309637 energy(sigma->0) = -846.75785492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9695722E-01 (-0.6694378E-01)
number of electron 560.0000338 magnetization
augmentation part 41.7025841 magnetization
Broyden mixing:
rms(total) = 0.13075E+00 rms(broyden)= 0.13064E+00
rms(prec ) = 0.14495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
2.4683 1.1850 1.1032 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78029.74771732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24724198
PAW double counting = 83054.83400540 -82658.47662945
entropy T*S EENTRO = 0.07822784
eigenvalues EBANDS = -5316.31327986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64327697 eV
energy without entropy = -846.72150481 energy(sigma->0) = -846.66935292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2466739E-01 (-0.1457116E-01)
number of electron 560.0000338 magnetization
augmentation part 41.6677414 magnetization
Broyden mixing:
rms(total) = 0.12061E+00 rms(broyden)= 0.12025E+00
rms(prec ) = 0.14226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
2.4792 1.3053 1.0365 0.8845 0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78060.14380840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17281829
PAW double counting = 83207.85387463 -82811.49859868
entropy T*S EENTRO = 0.12496190
eigenvalues EBANDS = -5286.86273175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61860958 eV
energy without entropy = -846.74357148 energy(sigma->0) = -846.66026355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) : 0.1010947E-01 (-0.9322388E-02)
number of electron 560.0000337 magnetization
augmentation part 41.6654513 magnetization
Broyden mixing:
rms(total) = 0.11550E+00 rms(broyden)= 0.11487E+00
rms(prec ) = 0.12985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
2.5367 1.2314 1.0921 0.9428 0.9428 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78067.23866468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26943025
PAW double counting = 83082.01952698 -82685.62880279
entropy T*S EENTRO = 0.13369055
eigenvalues EBANDS = -5279.89855486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60850011 eV
energy without entropy = -846.74219065 energy(sigma->0) = -846.65306362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) : 0.5561549E-02 (-0.9752865E-02)
number of electron 560.0000337 magnetization
augmentation part 41.6714669 magnetization
Broyden mixing:
rms(total) = 0.71776E-01 rms(broyden)= 0.71306E-01
rms(prec ) = 0.92624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
2.5469 1.8204 1.0146 1.0146 1.0015 0.4954 0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78077.98746303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39970790
PAW double counting = 83064.44030030 -82668.01268804
entropy T*S EENTRO = 0.13477973
eigenvalues EBANDS = -5269.31244985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60293856 eV
energy without entropy = -846.73771828 energy(sigma->0) = -846.64786513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.5932851E-02 (-0.1345689E-01)
number of electron 560.0000336 magnetization
augmentation part 41.6716425 magnetization
Broyden mixing:
rms(total) = 0.92400E-01 rms(broyden)= 0.91717E-01
rms(prec ) = 0.11458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0529
2.5688 1.5590 1.0745 1.0745 1.0583 0.4743 0.3958 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78090.04949642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53897910
PAW double counting = 82777.65137313 -82381.16374186
entropy T*S EENTRO = 0.14188795
eigenvalues EBANDS = -5257.45088204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59700571 eV
energy without entropy = -846.73889366 energy(sigma->0) = -846.64430169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) : 0.1054073E-01 (-0.4978909E-02)
number of electron 560.0000337 magnetization
augmentation part 41.6687456 magnetization
Broyden mixing:
rms(total) = 0.29517E-01 rms(broyden)= 0.28743E-01
rms(prec ) = 0.40836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1027
2.4818 2.3281 1.0170 1.0170 1.0305 1.0305 0.3926 0.3926 0.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78095.17763919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57862458
PAW double counting = 82796.96911547 -82400.47888262
entropy T*S EENTRO = 0.14276035
eigenvalues EBANDS = -5252.35531801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58646498 eV
energy without entropy = -846.72922533 energy(sigma->0) = -846.63405176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4277787E-03 (-0.1845959E-02)
number of electron 560.0000336 magnetization
augmentation part 41.6672000 magnetization
Broyden mixing:
rms(total) = 0.45739E-01 rms(broyden)= 0.45544E-01
rms(prec ) = 0.62184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
2.5596 2.5596 1.0356 1.0356 1.0584 1.0584 0.8174 0.4235 0.4235 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78110.24198618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68907859
PAW double counting = 82553.65782765 -82157.11744423
entropy T*S EENTRO = 0.14640500
eigenvalues EBANDS = -5237.45564802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58689276 eV
energy without entropy = -846.73329775 energy(sigma->0) = -846.63569442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.2531646E-02 (-0.8942607E-03)
number of electron 560.0000336 magnetization
augmentation part 41.6654349 magnetization
Broyden mixing:
rms(total) = 0.26355E-01 rms(broyden)= 0.26226E-01
rms(prec ) = 0.34380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.6060 2.5575 1.1424 1.1424 1.0859 1.0859 0.8723 0.4818 0.4286 0.4286
0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78122.43060316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75094455
PAW double counting = 82482.76119591 -82086.19479071
entropy T*S EENTRO = 0.14696462
eigenvalues EBANDS = -5225.35294676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58436111 eV
energy without entropy = -846.73132574 energy(sigma->0) = -846.63334932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.5968519E-03 (-0.3756400E-03)
number of electron 560.0000337 magnetization
augmentation part 41.6671259 magnetization
Broyden mixing:
rms(total) = 0.15428E-01 rms(broyden)= 0.15302E-01
rms(prec ) = 0.20459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
2.7330 2.4866 1.1879 1.1879 1.1181 1.1181 0.9062 0.5735 0.5735 0.4281
0.4281 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78128.82124548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76248715
PAW double counting = 82481.12562065 -82084.54986143
entropy T*S EENTRO = 0.14781088
eigenvalues EBANDS = -5218.98464417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58495796 eV
energy without entropy = -846.73276884 energy(sigma->0) = -846.63422826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1487234E-02 (-0.1578586E-03)
number of electron 560.0000337 magnetization
augmentation part 41.6671227 magnetization
Broyden mixing:
rms(total) = 0.10161E-01 rms(broyden)= 0.10130E-01
rms(prec ) = 0.14740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
3.0723 2.5431 1.3935 1.3935 1.1297 1.1297 0.8370 0.8370 0.5970 0.5970
0.4283 0.4283 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78134.62816766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78166708
PAW double counting = 82493.03611961 -82096.45619602
entropy T*S EENTRO = 0.14919968
eigenvalues EBANDS = -5213.20394232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58644520 eV
energy without entropy = -846.73564488 energy(sigma->0) = -846.63617843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3484516E-02 (-0.1996183E-03)
number of electron 560.0000337 magnetization
augmentation part 41.6669699 magnetization
Broyden mixing:
rms(total) = 0.10762E-01 rms(broyden)= 0.10710E-01
rms(prec ) = 0.14720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
3.6157 2.5934 1.8916 1.0934 1.1072 1.1072 1.0467 1.0467 0.6696 0.6696
0.4329 0.4329 0.4562 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78144.06348805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81385450
PAW double counting = 82491.05082276 -82094.46329478
entropy T*S EENTRO = 0.15060479
eigenvalues EBANDS = -5203.81330338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58992972 eV
energy without entropy = -846.74053451 energy(sigma->0) = -846.64013131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2862267E-02 (-0.1241976E-03)
number of electron 560.0000337 magnetization
augmentation part 41.6666123 magnetization
Broyden mixing:
rms(total) = 0.69866E-02 rms(broyden)= 0.69556E-02
rms(prec ) = 0.84156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
3.7633 2.6158 2.2721 1.1441 1.1441 1.0873 1.0873 1.0464 0.7469 0.7469
0.5169 0.5169 0.4280 0.4280 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78149.81658242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82397500
PAW double counting = 82513.54505453 -82116.95870513
entropy T*S EENTRO = 0.15049064
eigenvalues EBANDS = -5198.07189903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59279198 eV
energy without entropy = -846.74328262 energy(sigma->0) = -846.64295553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1703121E-02 (-0.5912153E-04)
number of electron 560.0000337 magnetization
augmentation part 41.6663589 magnetization
Broyden mixing:
rms(total) = 0.72418E-02 rms(broyden)= 0.71964E-02
rms(prec ) = 0.92326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
4.2513 2.6324 2.1724 1.2191 1.2191 1.1259 1.1259 1.0494 0.7907 0.7907
0.6316 0.6316 0.4958 0.4295 0.4295 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78152.54681080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82932728
PAW double counting = 82531.19177444 -82134.60940353
entropy T*S EENTRO = 0.15049762
eigenvalues EBANDS = -5195.34475455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59449510 eV
energy without entropy = -846.74499272 energy(sigma->0) = -846.64466098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1260438E-02 (-0.2795029E-04)
number of electron 560.0000337 magnetization
augmentation part 41.6659817 magnetization
Broyden mixing:
rms(total) = 0.32899E-02 rms(broyden)= 0.32718E-02
rms(prec ) = 0.40388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
5.4314 2.6700 2.3614 1.3322 1.3322 1.0711 1.0711 1.0016 0.9285 0.9285
0.7293 0.7293 0.5338 0.5338 0.4289 0.4289 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78154.68518217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83623482
PAW double counting = 82530.62826345 -82134.04751689
entropy T*S EENTRO = 0.15090388
eigenvalues EBANDS = -5193.21333307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59575554 eV
energy without entropy = -846.74665943 energy(sigma->0) = -846.64605684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.1000392E-02 (-0.1124719E-04)
number of electron 560.0000337 magnetization
augmentation part 41.6657374 magnetization
Broyden mixing:
rms(total) = 0.17282E-02 rms(broyden)= 0.17212E-02
rms(prec ) = 0.21710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
6.1822 2.6274 2.5647 1.5073 1.5073 1.1773 1.0273 1.0273 1.0150 0.8435
0.8435 0.7627 0.7627 0.5363 0.5363 0.4291 0.4291 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78156.33639275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83823247
PAW double counting = 82536.33805588 -82139.75888659
entropy T*S EENTRO = 0.15075222
eigenvalues EBANDS = -5191.56339159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59675593 eV
energy without entropy = -846.74750815 energy(sigma->0) = -846.64700667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5648927E-03 (-0.6618928E-05)
number of electron 560.0000337 magnetization
augmentation part 41.6659299 magnetization
Broyden mixing:
rms(total) = 0.16346E-02 rms(broyden)= 0.16270E-02
rms(prec ) = 0.19737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
6.7409 2.7494 2.4307 2.0642 1.1131 1.1131 1.2729 1.1946 0.9752 0.9752
0.9823 0.7198 0.7198 0.2219 0.4291 0.4291 0.6187 0.5707 0.5707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78156.99084702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83620868
PAW double counting = 82539.27270010 -82142.69392402
entropy T*S EENTRO = 0.15061291
eigenvalues EBANDS = -5190.90694592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59732083 eV
energy without entropy = -846.74793373 energy(sigma->0) = -846.64752513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2412632E-03 (-0.1871978E-05)
number of electron 560.0000337 magnetization
augmentation part 41.6659053 magnetization
Broyden mixing:
rms(total) = 0.79080E-03 rms(broyden)= 0.78674E-03
rms(prec ) = 0.94171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
7.0237 2.9938 2.5493 1.9191 1.4703 1.1799 1.1799 1.1767 1.0553 0.9752
0.9752 0.7305 0.7305 0.7539 0.7539 0.2219 0.4291 0.4291 0.5446 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78157.19973477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83570343
PAW double counting = 82538.31746967 -82141.73896025
entropy T*S EENTRO = 0.15056818
eigenvalues EBANDS = -5190.69748279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59756209 eV
energy without entropy = -846.74813027 energy(sigma->0) = -846.64775148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1292010E-03 (-0.8955223E-06)
number of electron 560.0000337 magnetization
augmentation part 41.6658979 magnetization
Broyden mixing:
rms(total) = 0.70517E-03 rms(broyden)= 0.70385E-03
rms(prec ) = 0.90017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
7.4848 3.3222 2.5674 1.8941 1.8941 1.2259 1.2259 1.1793 1.1793 0.9746
0.9746 0.7306 0.7306 0.9074 0.2219 0.7507 0.7507 0.4291 0.4291 0.5495
0.5495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78157.26852774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83537406
PAW double counting = 82539.30187977 -82142.72364500
entropy T*S EENTRO = 0.15048696
eigenvalues EBANDS = -5190.62813380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59769129 eV
energy without entropy = -846.74817825 energy(sigma->0) = -846.64785361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.8161993E-04 (-0.9115115E-06)
number of electron 560.0000337 magnetization
augmentation part 41.6658777 magnetization
Broyden mixing:
rms(total) = 0.34629E-03 rms(broyden)= 0.34065E-03
rms(prec ) = 0.41841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
7.7717 3.7705 2.5759 2.4265 1.9867 1.2866 1.2866 1.0962 1.0962 1.1383
0.9423 0.9423 1.0157 0.7324 0.7324 0.2219 0.7210 0.7210 0.4291 0.4291
0.5481 0.5481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78157.34171775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83572084
PAW double counting = 82538.88594836 -82142.30758054
entropy T*S EENTRO = 0.15047668
eigenvalues EBANDS = -5190.55549494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59777291 eV
energy without entropy = -846.74824959 energy(sigma->0) = -846.64793180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3039252E-04 (-0.4099148E-06)
number of electron 560.0000337 magnetization
augmentation part 41.6658818 magnetization
Broyden mixing:
rms(total) = 0.23250E-03 rms(broyden)= 0.23212E-03
rms(prec ) = 0.26358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
7.8854 3.9319 2.6169 2.4933 1.6745 1.3161 1.3161 1.3271 1.3271 1.3375
0.9433 0.9433 1.0116 0.7332 0.7332 0.7484 0.7484 0.2219 0.6754 0.5499
0.5499 0.4291 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78157.32634579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83547585
PAW double counting = 82537.93022400 -82141.35165014
entropy T*S EENTRO = 0.15041438
eigenvalues EBANDS = -5190.57079605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59780330 eV
energy without entropy = -846.74821768 energy(sigma->0) = -846.64794143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7063922E-05 (-0.1961327E-06)
number of electron 560.0000337 magnetization
augmentation part 41.6658818 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.01770345
-Hartree energ DENC = -78157.33006563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83552491
PAW double counting = 82537.62356900 -82141.04495465
entropy T*S EENTRO = 0.15039069
eigenvalues EBANDS = -5190.56714913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59781037 eV
energy without entropy = -846.74820106 energy(sigma->0) = -846.64794060
--------------------------------------------------------------------------------------------------------
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 -90.0914 2 -90.1098 3 -90.1581 4 -89.9212 5 -89.9656
6 -90.1058 7 -90.2658 8 -90.0493 9 -90.0651 10 -89.5942
11 -89.9208 12 -90.2171 13 -90.1035 14 -90.0038 15 -90.2156
16 -90.0713 17 -90.9607 18 -89.9251 19 -90.1845 20 -90.0747
21 -90.2489 22 -90.0100 23 -89.9984 24 -90.5298 25 -89.9260
26 -90.3283 27 -90.0864 28 -91.0799 29 -90.6489 30 -90.4100
31 -90.1200 32 -75.4757 33 -76.0750 34 -75.9855 35 -76.0182
36 -76.4697 37 -75.9485 38 -75.9802 39 -75.6471 40 -75.9873
41 -76.1342 42 -76.0085 43 -75.7391 44 -75.9709 45 -76.2449
46 -75.9470 47 -76.4793 48 -75.4582 49 -75.9375 50 -75.9403
51 -75.8315 52 -76.4565 53 -76.0709 54 -75.9970 55 -76.1153
56 -75.9947 57 -76.0789 58 -76.0045 59 -76.1562 60 -75.9413
61 -75.9124 62 -76.3316 63 -75.4642 64 -76.2524 65 -75.9477
66 -76.7071 67 -76.5028 68 -76.1996 69 -75.9488 70 -76.3785
71 -76.0075 72 -76.1950 73 -76.0010 74 -76.3363 75 -76.0116
76 -76.5032 77 -76.0611 78 -76.2021 79 -75.4622 80 -75.8740
81 -75.9294 82 -76.3728 83 -76.5077 84 -75.9855 85 -75.9788
86 -76.7190 87 -76.0176 88 -76.3213 89 -76.0137 90 -76.2467
91 -75.9476 92 -76.0153 93 -75.9598 94 -75.7286 95 -76.2765
96 -76.2076 97 -76.1396 98 -76.1474 99 -75.7353 100 -75.8047
101 -75.9231 102 -38.9553 103 -40.7006 104 -38.9685 105 -40.6795
106 -38.9375 107 -40.7280 108 -38.9559 109 -40.7341 110 -40.1978
111 -40.2204 112 -40.4004 113 -40.0148 114 -39.7623 115 -40.1373
116 -40.2474 117 -40.0054
E-fermi : -2.3057 XC(G=0): -6.1314 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1951 2.00000
2 -21.6810 2.00000
3 -21.6183 2.00000
4 -21.5236 2.00000
5 -21.4957 2.00000
6 -21.3765 2.00000
7 -21.3731 2.00000
8 -21.3466 2.00000
9 -21.3160 2.00000
10 -21.2799 2.00000
11 -21.2682 2.00000
12 -21.2508 2.00000
13 -21.1726 2.00000
14 -21.1094 2.00000
15 -21.0032 2.00000
16 -20.9627 2.00000
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20 -20.7938 2.00000
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24 -20.6884 2.00000
25 -20.5761 2.00000
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27 -20.4430 2.00000
28 -20.4005 2.00000
29 -20.3409 2.00000
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31 -20.3092 2.00000
32 -20.2759 2.00000
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35 -20.1532 2.00000
36 -20.1170 2.00000
37 -20.1004 2.00000
38 -20.0736 2.00000
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55 -19.6675 2.00000
56 -19.6642 2.00000
57 -19.6572 2.00000
58 -19.6515 2.00000
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60 -19.6364 2.00000
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63 -19.6151 2.00000
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79 -10.6221 2.00000
80 -10.4821 2.00000
81 -10.3274 2.00000
82 -9.9667 2.00000
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84 -9.8818 2.00000
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91 -9.5575 2.00000
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94 -8.8995 2.00000
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99 -8.6169 2.00000
100 -8.5679 2.00000
101 -8.5365 2.00000
102 -8.4980 2.00000
103 -8.4071 2.00000
104 -8.3461 2.00000
105 -8.2940 2.00000
106 -8.2279 2.00000
107 -8.1432 2.00000
108 -8.1179 2.00000
109 -8.0301 2.00000
110 -8.0185 2.00000
111 -8.0106 2.00000
112 -7.9877 2.00000
113 -7.8997 2.00000
114 -7.8797 2.00000
115 -7.8716 2.00000
116 -7.8321 2.00000
117 -7.8157 2.00000
118 -7.7996 2.00000
119 -7.7436 2.00000
120 -7.7172 2.00000
121 -7.6931 2.00000
122 -7.6463 2.00000
123 -7.6440 2.00000
124 -7.6032 2.00000
125 -7.5544 2.00000
126 -7.5298 2.00000
127 -7.5088 2.00000
128 -7.4753 2.00000
129 -7.4605 2.00000
130 -7.4203 2.00000
131 -7.3970 2.00000
132 -7.3948 2.00000
133 -7.3420 2.00000
134 -7.3313 2.00000
135 -7.3293 2.00000
136 -7.2384 2.00000
137 -7.1875 2.00000
138 -7.1681 2.00000
139 -6.9672 2.00000
140 -6.8633 2.00000
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142 -6.3516 2.00000
143 -6.0566 2.00000
144 -5.8094 2.00000
145 -5.7393 2.00000
146 -5.6616 2.00000
147 -5.6580 2.00000
148 -5.5822 2.00000
149 -5.4962 2.00000
150 -5.4631 2.00000
151 -5.4198 2.00000
152 -5.4031 2.00000
153 -5.3809 2.00000
154 -5.3459 2.00000
155 -5.3306 2.00000
156 -5.2841 2.00000
157 -5.2693 2.00000
158 -5.2674 2.00000
159 -5.2409 2.00000
160 -5.2134 2.00000
161 -5.1897 2.00000
162 -5.1514 2.00000
163 -5.1338 2.00000
164 -5.1222 2.00000
165 -5.1046 2.00000
166 -5.0825 2.00000
167 -5.0271 2.00000
168 -4.9905 2.00000
169 -4.9566 2.00000
170 -4.9284 2.00000
171 -4.9037 2.00000
172 -4.8842 2.00000
173 -4.8715 2.00000
174 -4.8314 2.00000
175 -4.8219 2.00000
176 -4.8058 2.00000
177 -4.7796 2.00000
178 -4.7538 2.00000
179 -4.7071 2.00000
180 -4.6984 2.00000
181 -4.6663 2.00000
182 -4.6418 2.00000
183 -4.6340 2.00000
184 -4.6166 2.00000
185 -4.5794 2.00000
186 -4.5604 2.00000
187 -4.5414 2.00000
188 -4.5343 2.00000
189 -4.5327 2.00000
190 -4.5121 2.00000
191 -4.4904 2.00000
192 -4.4406 2.00000
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194 -4.4118 2.00000
195 -4.4008 2.00000
196 -4.3915 2.00000
197 -4.3461 2.00000
198 -4.3343 2.00000
199 -4.3237 2.00000
200 -4.2726 2.00000
201 -4.2453 2.00000
202 -4.2050 2.00000
203 -4.1785 2.00000
204 -4.1556 2.00000
205 -4.1412 2.00000
206 -4.1252 2.00000
207 -4.1098 2.00000
208 -4.0753 2.00000
209 -4.0604 2.00000
210 -4.0424 2.00000
211 -4.0337 2.00000
212 -4.0159 2.00000
213 -3.9739 2.00000
214 -3.9030 2.00000
215 -3.8812 2.00000
216 -3.8632 2.00000
217 -3.8368 2.00000
218 -3.8056 2.00000
219 -3.7804 2.00000
220 -3.7688 2.00000
221 -3.7578 2.00000
222 -3.7286 2.00000
223 -3.7074 2.00000
224 -3.6827 2.00000
225 -3.6561 2.00000
226 -3.6232 2.00000
227 -3.6110 2.00000
228 -3.5903 2.00000
229 -3.5854 2.00000
230 -3.5706 2.00000
231 -3.5574 2.00000
232 -3.5495 2.00000
233 -3.5374 2.00000
234 -3.4831 2.00000
235 -3.4737 2.00000
236 -3.4205 2.00000
237 -3.4098 2.00000
238 -3.4005 2.00000
239 -3.3742 2.00000
240 -3.3641 2.00000
241 -3.3566 2.00000
242 -3.3130 2.00000
243 -3.2942 2.00000
244 -3.2729 2.00000
245 -3.2470 2.00000
246 -3.2131 2.00000
247 -3.1892 2.00000
248 -3.1642 2.00000
249 -3.1525 2.00000
250 -3.1474 2.00000
251 -3.1213 2.00000
252 -3.1008 2.00000
253 -3.0784 2.00000
254 -3.0452 2.00000
255 -3.0181 2.00001
256 -3.0012 2.00001
257 -2.9936 2.00001
258 -2.9612 2.00004
259 -2.9580 2.00004
260 -2.9404 2.00007
261 -2.9301 2.00009
262 -2.8991 2.00022
263 -2.8805 2.00037
264 -2.8553 2.00071
265 -2.8485 2.00085
266 -2.8011 2.00257
267 -2.7513 2.00715
268 -2.7309 2.01043
269 -2.6942 2.01918
270 -2.6614 2.03054
271 -2.6566 2.03249
272 -2.6036 2.05626
273 -2.5535 2.07086
274 -2.5464 2.07077
275 -2.5047 2.04917
276 -2.4895 2.02907
277 -2.4570 1.95605
278 -2.4309 1.86264
279 -2.4046 1.73412
280 -2.3959 1.68401
281 2.6949 -0.00000
282 3.1095 0.00000
283 3.6547 0.00000
284 4.0476 0.00000
285 4.3653 0.00000
286 4.3837 0.00000
287 4.4673 0.00000
288 4.5768 0.00000
289 4.6602 0.00000
290 4.8561 0.00000
291 4.9902 0.00000
292 5.0788 0.00000
293 5.1056 0.00000
294 5.2559 0.00000
295 5.2966 0.00000
296 5.3495 0.00000
297 5.3947 0.00000
298 5.4547 0.00000
299 5.5119 0.00000
300 5.5529 0.00000
301 5.5788 0.00000
302 5.7365 0.00000
303 5.7853 0.00000
304 5.8260 0.00000
305 5.8837 0.00000
306 5.9594 0.00000
307 6.0285 0.00000
308 6.1284 0.00000
309 6.1474 0.00000
310 6.2373 0.00000
311 6.2421 0.00000
312 6.2787 0.00000
313 6.3302 0.00000
314 6.3786 0.00000
315 6.4270 0.00000
316 6.4396 0.00000
317 6.4767 0.00000
318 6.4990 0.00000
319 6.5504 0.00000
320 6.5699 0.00000
321 6.6186 0.00000
322 6.6298 0.00000
323 6.6404 0.00000
324 6.7106 0.00000
325 6.7307 0.00000
326 6.7852 0.00000
327 6.7958 0.00000
328 6.8199 0.00000
329 6.8575 0.00000
330 6.8955 0.00000
331 6.9221 0.00000
332 6.9456 0.00000
333 6.9570 0.00000
334 7.0078 0.00000
335 7.0227 0.00000
336 7.0734 0.00000
337 7.1050 0.00000
338 7.1210 0.00000
339 7.1290 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1760 2.00000
2 -21.7158 2.00000
3 -21.5862 2.00000
4 -21.5277 2.00000
5 -21.4596 2.00000
6 -21.4450 2.00000
7 -21.4051 2.00000
8 -21.3387 2.00000
9 -21.2782 2.00000
10 -21.2579 2.00000
11 -21.2325 2.00000
12 -21.1892 2.00000
13 -21.1520 2.00000
14 -21.1380 2.00000
15 -21.1216 2.00000
16 -21.0812 2.00000
17 -21.0250 2.00000
18 -20.9717 2.00000
19 -20.7874 2.00000
20 -20.7716 2.00000
21 -20.7382 2.00000
22 -20.7156 2.00000
23 -20.6593 2.00000
24 -20.6210 2.00000
25 -20.4959 2.00000
26 -20.4776 2.00000
27 -20.4486 2.00000
28 -20.4259 2.00000
29 -20.4107 2.00000
30 -20.3681 2.00000
31 -20.2681 2.00000
32 -20.2360 2.00000
33 -20.1751 2.00000
34 -20.1643 2.00000
35 -20.1521 2.00000
36 -20.1445 2.00000
37 -20.1205 2.00000
38 -20.0606 2.00000
39 -20.0322 2.00000
40 -20.0146 2.00000
41 -19.9763 2.00000
42 -19.9367 2.00000
43 -19.9080 2.00000
44 -19.8866 2.00000
45 -19.8687 2.00000
46 -19.8560 2.00000
47 -19.8299 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 57542.89384 57674.86422-69071.92941 33.92921 287.00976 -221.03444
Hartree 67673.04740 67407.93839-56923.68012 38.36271 279.06750 -106.02565
E(xc) -2611.28213 -2609.21583 -2610.96783 0.89799 -0.07697 -0.51528
Local ************************118103.55911 -47.06230 -567.38705 286.90814
n-local -801.89335 -794.27576 -778.18729 -8.65342 -1.13447 -2.02439
augment 337.13095 330.74768 328.80414 -0.51109 0.24076 2.70703
Kinetic 10562.93528 10460.41094 10427.43793 -10.35366 2.48243 41.04715
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2401155 -24.9287636 -41.3662763 6.6094409 0.2019705 1.0625558
in kB -10.9765657 -17.9547335 -29.7937146 4.7603945 0.1454676 0.7652970
external PRESSURE = -19.5750046 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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-.622E+02 -.105E+03 -.482E+03 0.703E+02 0.130E+03 0.476E+03 -.812E+01 -.243E+02 0.533E+01 -.413E-03 -.627E-03 -.325E-03
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0.889E+01 0.617E+02 -.125E+03 -.131E+02 -.775E+02 0.111E+03 0.531E+01 0.154E+02 0.123E+02 -.388E-03 -.213E-03 -.217E-03
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.805E-03 -.317E-03 0.102E-02
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0.227E+02 0.223E+03 -.891E+03 -.290E+02 -.247E+03 0.906E+03 0.635E+01 0.240E+02 -.147E+02 0.102E-03 0.285E-03 -.254E-03
-.146E+02 -.618E+02 0.290E+03 0.181E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.955E-04 0.687E-04 0.127E-03
0.814E+02 0.119E+03 -.991E+03 -.943E+02 -.122E+03 0.102E+04 0.128E+02 0.257E+01 -.287E+02 0.124E-03 0.260E-03 -.224E-04
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.500E-03 -.181E-03 0.134E-02
0.444E+02 -.573E+02 -.112E+03 -.555E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.803E-04 -.109E-03 -.542E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.688E-03 -.969E-04 0.942E-03
0.122E+02 0.347E+01 -.492E+03 -.135E+02 -.181E+02 0.481E+03 0.126E+01 0.147E+02 0.107E+02 -.426E-03 0.186E-03 -.568E-03
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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 0.328E-03 0.869E-04 0.720E-03
0.486E+02 0.640E+02 -.180E+03 -.626E+02 -.773E+02 0.165E+03 0.130E+02 0.135E+02 0.174E+02 -.548E-03 0.300E-03 -.251E-03
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.108E-02 0.459E-03 0.787E-03
0.276E+02 0.169E+02 -.389E+03 -.378E+02 -.104E+02 0.402E+03 0.102E+02 -.657E+01 -.122E+02 -.125E-03 0.329E-03 -.560E-03
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.793E-03 -.115E-03 0.374E-03
0.889E+02 -.115E+03 -.653E+03 -.108E+03 0.115E+03 0.634E+03 0.196E+02 -.618E+00 0.191E+02 0.598E-03 -.476E-03 -.113E-03
-.235E+02 -.525E+02 0.302E+03 0.292E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.250E-03 0.797E-04 0.219E-03
0.184E+02 -.125E+03 -.861E+03 0.100E+02 0.104E+03 0.861E+03 -.284E+02 0.207E+02 0.181E+00 -.213E-03 -.234E-03 0.484E-03
0.852E+02 0.920E+02 -.918E+03 -.944E+02 -.956E+02 0.932E+03 0.921E+01 0.360E+01 -.140E+02 0.190E-03 -.643E-03 0.479E-03
0.135E+02 -.233E+02 -.509E+03 -.344E+02 0.496E+02 0.502E+03 0.209E+02 -.263E+02 0.683E+01 0.373E-03 -.580E-03 -.567E-03
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0.718E+02 -.146E+03 -.680E+03 -.836E+02 0.167E+03 0.653E+03 0.118E+02 -.218E+02 0.269E+02 -.276E-03 -.227E-03 0.384E-05
-.111E+03 0.107E+03 -.920E+03 0.108E+03 -.144E+03 0.932E+03 0.284E+01 0.365E+02 -.119E+02 0.301E-03 -.102E-02 0.590E-03
0.154E+03 -.135E+03 -.845E+03 -.185E+03 0.155E+03 0.828E+03 0.309E+02 -.200E+02 0.170E+02 -.141E-03 -.678E-03 0.684E-03
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-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.139E-03 0.114E-03 0.105E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.416E-04 0.379E-04 0.397E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.996E-04 -.988E-04 0.121E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.768E-04 -.115E-03 0.141E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.152E-03 -.156E-03 0.189E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.775E-04 0.907E-04 0.125E-03
-.278E+02 0.396E+02 -.285E+02 0.331E+02 -.429E+02 0.238E+02 -.529E+01 0.334E+01 0.464E+01 0.235E-04 -.387E-04 -.107E-03
0.451E+02 0.540E+02 -.941E+02 -.509E+02 -.586E+02 0.907E+02 0.575E+01 0.462E+01 0.342E+01 0.389E-04 0.180E-03 0.204E-05
0.496E+02 -.741E+02 -.147E+03 -.547E+02 0.806E+02 0.147E+03 0.507E+01 -.652E+01 0.413E+00 0.727E-04 -.298E-04 -.449E-05
-.259E+02 0.746E+02 -.160E+03 0.281E+02 -.825E+02 0.160E+03 -.222E+01 0.781E+01 -.331E+00 -.398E-04 0.135E-04 0.551E-04
0.228E+02 -.689E+01 -.193E+03 -.272E+02 0.452E+01 0.200E+03 0.433E+01 0.238E+01 -.638E+01 -.225E-03 -.174E-03 0.266E-03
-.759E+02 -.540E+02 -.162E+03 0.820E+02 0.596E+02 0.163E+03 -.610E+01 -.552E+01 -.123E+01 -.120E-03 -.289E-03 0.331E-04
-.691E+01 -.524E+01 -.196E+03 0.909E+01 0.449E+01 0.204E+03 -.218E+01 0.738E+00 -.794E+01 -.660E-04 -.964E-04 -.187E-03
0.358E+02 -.749E+02 -.204E+03 -.380E+02 0.798E+02 0.211E+03 0.219E+01 -.501E+01 -.637E+01 -.566E-04 0.153E-03 0.338E-03
-----------------------------------------------------------------------------------------------
-.933E+02 -.844E+02 0.474E+02 0.995E-12 0.242E-12 -.853E-12 0.932E+02 0.844E+02 -.474E+02 0.494E-03 -.532E-02 0.154E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.041032 0.012576 0.034571
3.58065 1.22216 7.20237 -0.057314 -0.053118 0.027881
2.95689 0.87638 14.27805 0.023015 0.004262 0.001088
0.91763 3.88766 3.51309 -0.025342 -0.008114 0.093619
0.84938 3.73618 10.84339 -0.205607 0.287967 -0.641460
3.36384 3.62790 5.36278 0.018548 0.007457 0.075033
3.31973 3.42024 12.58510 -0.032938 -0.017843 0.025479
1.19462 6.16473 8.95528 -0.036095 -0.153231 0.101314
3.63807 6.09720 7.19090 0.027173 0.019136 0.108926
3.07123 5.83491 14.37107 -0.003162 -0.026732 0.016310
1.04515 8.74535 3.44062 0.021259 -0.006336 0.100218
0.79931 8.55019 10.86674 0.188521 0.001769 -0.057982
3.44327 8.50887 5.35962 -0.006086 -0.041640 0.106546
3.29937 8.20751 12.61663 0.031840 0.028069 -0.034801
6.02722 1.70194 9.06670 0.053866 -0.094344 -0.217807
8.41137 0.97806 7.22696 0.065935 0.004200 0.011073
7.90438 1.20348 14.46123 -0.003004 0.025487 0.020151
5.75312 3.60997 3.48643 0.012668 0.015725 0.093316
5.78579 4.15253 10.80634 -0.183266 0.884452 -0.324371
8.19149 3.40094 5.38287 0.024649 0.006017 0.093795
8.10356 3.45165 12.56272 -0.004628 0.051354 0.011195
6.09912 6.62892 9.02959 -0.063970 -0.056942 0.126206
8.47371 5.90592 7.15372 -0.010197 0.032972 0.086722
7.93882 6.42265 15.31599 0.022260 0.043810 -0.002985
5.82431 8.48726 3.46446 -0.002702 0.014557 0.093509
5.68854 9.02657 10.85883 0.322219 -0.646521 0.514696
8.28989 8.29991 5.31138 0.006684 -0.008448 0.133698
8.12680 8.35146 12.77753 0.029768 -0.035443 0.023322
9.39568 3.80075 15.24171 -0.036603 0.008136 -0.021065
5.28944 2.13881 15.31441 0.005491 -0.032226 -0.064377
6.10511 4.71065 16.92419 -0.018827 0.106071 0.118112
0.63546 0.18203 2.42785 -0.013104 -0.007397 -0.033237
0.73207 0.31376 10.27931 -0.131508 0.033898 -0.131413
2.87554 2.37976 6.29488 -0.006392 0.043744 -0.024107
2.98205 1.84237 12.95065 0.017583 -0.018364 0.027725
1.44258 2.65182 2.52740 0.007100 0.005298 -0.044037
1.45982 2.72874 9.72879 -0.026253 -0.073285 -0.039444
4.01271 4.80434 6.28263 0.006923 -0.111001 -0.061191
3.43335 4.31339 13.94660 0.002625 -0.015621 -0.010684
4.47080 3.04400 4.31939 0.059669 -0.023160 -0.054962
4.30768 3.68722 11.26732 -0.496287 -0.663442 1.338824
2.10813 4.27747 4.56105 -0.071909 0.018695 -0.059004
1.86447 3.95678 12.05517 0.005926 -0.002080 -0.002173
2.54297 0.71836 8.35384 0.042971 0.000504 -0.028801
1.46236 0.73194 14.91944 0.018637 0.007844 -0.007169
0.07447 1.44374 7.88135 -0.019533 0.030154 -0.045561
8.72680 2.27001 15.41604 -0.012637 0.008644 -0.004415
0.43282 5.10407 2.57692 0.003456 -0.001219 -0.021539
0.62879 5.16990 10.11027 -0.217126 0.100902 -0.313785
2.94232 7.26556 6.29074 -0.023829 0.084227 -0.069799
3.60845 6.70479 13.09610 0.021148 -0.014706 -0.028377
1.55355 7.46494 2.50534 0.000786 -0.013715 -0.035828
1.34154 7.61766 9.66182 -0.021888 0.087710 0.085054
4.04763 9.70253 6.29233 0.017224 -0.064314 -0.046786
3.62581 9.19825 13.86772 -0.007648 0.029567 0.031254
4.58206 7.92083 4.35471 0.066029 0.006931 -0.047149
4.22387 8.51366 11.33720 0.417023 0.301300 -0.527262
2.21342 9.14452 4.50882 -0.071631 0.020101 -0.059666
1.75422 8.47969 12.18305 -0.033108 0.009253 -0.025221
2.63791 5.65983 8.40368 0.019047 0.020471 -0.052772
0.21787 6.29261 7.66720 0.007558 0.045755 -0.049313
9.09126 5.32665 15.86835 0.024093 -0.035441 -0.003319
5.37499 9.65934 2.45523 0.032440 -0.020016 -0.030609
5.54627 0.81586 10.35004 0.085042 -0.039381 0.233367
7.90330 1.93310 6.01566 -0.023156 0.065801 -0.033311
7.60230 1.96295 13.03376 -0.010171 -0.030529 0.004074
6.27660 2.34148 2.54339 -0.003090 -0.009386 -0.037274
6.35765 3.19769 9.61702 0.056938 -0.046074 0.196937
8.50401 4.36893 6.64983 -0.002748 -0.109343 -0.089414
8.90797 4.20098 13.73621 -0.000901 -0.002723 0.000035
9.43985 3.24281 4.36181 0.097448 -0.017801 -0.078678
9.16057 3.21527 11.41894 1.105370 -0.295766 -1.734453
6.91752 3.98328 4.56456 -0.073718 0.020821 -0.056258
6.81743 4.26440 12.05898 0.011122 -0.007833 0.010246
7.33201 0.98390 8.43668 -0.098794 0.031684 0.060707
6.49513 0.97469 15.28540 0.022776 -0.004997 -0.016180
4.89063 1.84584 7.92346 0.036492 0.016968 0.048308
3.83065 1.45843 15.54222 -0.038386 -0.029901 -0.015552
5.33828 4.79881 2.48351 0.016334 0.009897 -0.050525
5.66636 5.67604 10.26968 -0.183186 0.020837 -0.318906
7.98832 6.81285 5.89714 -0.018597 0.074650 -0.068739
8.00966 7.01511 13.75934 0.000611 0.024376 0.003061
6.31671 7.20436 2.52549 0.008258 -0.000558 -0.032238
6.25662 8.12866 9.63391 -0.010969 0.112097 -0.056271
8.60621 9.23844 6.60336 0.006075 -0.078427 -0.064908
8.60364 9.54305 13.91809 0.007946 0.014536 -0.021378
9.53717 8.16664 4.29089 0.095701 -0.003774 -0.076176
9.06503 8.10797 11.39279 -0.943083 0.212273 1.977996
7.01990 8.89665 4.49628 -0.082889 0.053005 -0.079394
6.69352 8.85792 12.17054 0.007557 0.013065 0.014176
7.50172 6.09504 8.43550 0.005222 -0.018114 -0.031682
6.55446 5.59390 15.60082 0.011560 0.004054 -0.034465
5.00684 6.67406 7.83667 -0.034884 0.013742 -0.085615
3.89336 6.03129 15.75456 -0.013531 0.135982 0.161911
5.48102 3.28896 16.42251 0.000455 -0.067985 -0.012928
5.28841 2.71488 13.76715 0.010250 -0.000147 0.011137
8.13126 7.64651 16.39464 -0.013160 0.005904 -0.012892
1.17988 3.57419 15.73493 0.004622 0.014458 0.007931
1.52444 6.33696 14.54818 -0.025271 0.018700 -0.014628
7.40553 4.24203 17.83324 0.046584 -0.050869 0.014715
5.10517 5.53975 17.94818 0.069779 -0.048729 -0.011783
0.94317 1.12583 2.52410 -0.000677 -0.005216 0.005986
1.88421 2.93589 1.71068 0.007091 -0.012269 0.020130
0.87289 5.99837 2.57787 -0.000320 -0.008130 0.011464
1.98471 7.71363 1.67129 0.001326 -0.009693 0.034955
5.71013 0.85173 2.54231 0.001333 -0.014371 -0.011748
6.65283 2.60701 1.68821 0.002152 -0.006552 0.025700
5.71277 5.72099 2.54868 0.005649 -0.006719 0.008900
6.70632 7.45709 1.67235 0.008070 -0.012009 0.031506
5.96947 2.27935 13.20613 0.002313 0.023673 0.009545
0.78416 0.17671 14.48564 -0.003278 0.000060 -0.006130
7.52257 8.40129 16.31902 0.028913 -0.006457 0.012438
1.42627 2.62613 15.76098 0.015902 -0.014596 0.001405
1.02034 6.03249 15.32938 -0.024642 0.003581 -0.008312
8.09981 4.90778 17.96574 0.051367 -0.008094 -0.007263
5.38443 5.43629 18.87344 0.006604 -0.014175 -0.015257
3.61339 6.62263 16.46990 0.028085 -0.073860 -0.101444
-----------------------------------------------------------------------------------
total drift: -0.029180 -0.020809 0.037066
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5978103669 eV
energy without entropy= -846.7482010584 energy(sigma->0) = -846.64794060
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.499 2.111
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 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.995 0.510 2.137
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 0.619 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 0.458 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 0.426 1.909
29 0.622 0.948 0.466 2.036
30 0.625 0.973 0.493 2.091
31 0.622 0.953 0.472 2.047
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 2.993 0.007 4.239
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 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.007 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 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 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 4.198
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 2.969 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.240 2.977 0.010 4.228
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 2.959 0.010 4.214
100 1.244 2.955 0.011 4.210
101 1.247 2.946 0.011 4.205
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 0.153 0.006 0.000 0.160
116 0.154 0.006 0.000 0.161
117 0.152 0.006 0.000 0.158
--------------------------------------------------
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): 1100.153
User time (sec): 892.205
System time (sec): 207.948
Elapsed time (sec): 1100.325
Maximum memory used (kb): 944588.
Average memory used (kb): N/A
Minor page faults: 343084
Major page faults: 0
Voluntary context switches: 24509