iterations/neb0_image09_iter79_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 03:14:21
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 1.63 51 1.63 99 1.63
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 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 0.220 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.627 0.483 0.723- 95 1.63 100 1.65 101 1.65 92 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 0.895 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 0.871 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 0.202 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 0.666 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 0.980 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.673 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 0.620 0.673- 117 0.95 10 1.63
95 0.563 0.337 0.701- 30 1.61 31 1.63
96 0.543 0.279 0.588- 110 0.98 30 1.65
97 0.835 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 1.63
100 0.760 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.568 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 0.147 0.270 0.673- 98 0.98
114 0.104 0.619 0.654- 99 0.98
115 0.832 0.504 0.767- 100 0.97
116 0.553 0.558 0.806- 101 0.97
117 0.371 0.679 0.703- 94 0.95
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
0.303448060 0.089919810 0.609422920
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340629710 0.350916380 0.537246070
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.314815910 0.598691450 0.613274870
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338569620 0.842367720 0.538511220
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811071900 0.123675720 0.617321580
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831628120 0.354367890 0.536222570
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814792860 0.659374350 0.653789780
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834038170 0.857065410 0.545427300
0.964150320 0.390231900 0.650580830
0.542743570 0.219526120 0.653657580
0.627053980 0.483387180 0.722539100
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306012490 0.188973010 0.552774130
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352182680 0.442551270 0.595288310
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191378540 0.406024530 0.514562960
0.260968990 0.073721060 0.356579720
0.150005870 0.075079060 0.636816490
0.007642540 0.148162020 0.336411780
0.895489920 0.233176440 0.658058960
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.369955710 0.687952560 0.558841830
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372083710 0.943980120 0.592004200
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.179939240 0.870631450 0.520010750
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933068680 0.546772080 0.677320750
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780078250 0.201544800 0.556395550
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914116120 0.431266440 0.586313250
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699648380 0.437642040 0.514741580
0.752439570 0.100971920 0.360115750
0.666455450 0.100120690 0.652429360
0.501895550 0.189427200 0.338209490
0.392897590 0.149863950 0.663393790
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822004150 0.720068420 0.587353480
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882985140 0.979557160 0.594087100
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686959120 0.909114200 0.519504380
0.769855280 0.625497020 0.360065400
0.672784540 0.574372130 0.666052100
0.513820880 0.684917630 0.334504850
0.399674810 0.619649130 0.672649120
0.562612240 0.337389770 0.700997230
0.542549290 0.278651040 0.587698120
0.834652370 0.784867980 0.699823480
0.121124930 0.366984230 0.671646560
0.156250650 0.650326440 0.620898240
0.760326040 0.435426180 0.761320060
0.523859060 0.568183980 0.766099280
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
0.612536050 0.234227410 0.563739690
0.080303890 0.018092630 0.618293270
0.772385980 0.862389770 0.696723360
0.146562490 0.269669130 0.672772360
0.104399930 0.619233990 0.654244680
0.831701360 0.503760110 0.766864440
0.552727490 0.557867450 0.805652510
0.370742900 0.678875590 0.702805440
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
0.30344806 0.08991981 0.60942292
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34062971 0.35091638 0.53724607
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31481591 0.59869145 0.61327487
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33856962 0.84236772 0.53851122
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81107190 0.12367572 0.61732158
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83162812 0.35436789 0.53622257
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81479286 0.65937435 0.65378978
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83403817 0.85706541 0.54542730
0.96415032 0.39023190 0.65058083
0.54274357 0.21952612 0.65365758
0.62705398 0.48338718 0.72253910
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30601249 0.18897301 0.55277413
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35218268 0.44255127 0.59528831
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19137854 0.40602453 0.51456296
0.26096899 0.07372106 0.35657972
0.15000587 0.07507906 0.63681649
0.00764254 0.14816202 0.33641178
0.89548992 0.23317644 0.65805896
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.36995571 0.68795256 0.55884183
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37208371 0.94398012 0.59200420
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.17993924 0.87063145 0.52001075
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93306868 0.54677208 0.67732075
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78007825 0.20154480 0.55639555
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91411612 0.43126644 0.58631325
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69964838 0.43764204 0.51474158
0.75243957 0.10097192 0.36011575
0.66645545 0.10012069 0.65242936
0.50189555 0.18942720 0.33820949
0.39289759 0.14986395 0.66339379
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82200415 0.72006842 0.58735348
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88298514 0.97955716 0.59408710
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68695912 0.90911420 0.51950438
0.76985528 0.62549702 0.36006540
0.67278454 0.57437213 0.66605210
0.51382088 0.68491763 0.33450485
0.39967481 0.61964913 0.67264912
0.56261224 0.33738977 0.70099723
0.54254929 0.27865104 0.58769812
0.83465237 0.78486798 0.69982348
0.12112493 0.36698423 0.67164656
0.15625065 0.65032644 0.62089824
0.76032604 0.43542618 0.76132006
0.52385906 0.56818398 0.76609928
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
0.61253605 0.23422741 0.56373969
0.08030389 0.01809263 0.61829327
0.77238598 0.86238977 0.69672336
0.14656249 0.26966913 0.67277236
0.10439993 0.61923399 0.65424468
0.83170136 0.50376011 0.76686444
0.55272749 0.55786745 0.80565251
0.37074290 0.67887559 0.70280544
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95689500 0.87620740 14.27736515
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31920490 3.41944150 12.58642901
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.06766697 5.83384107 14.36760741
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.29913072 8.20830062 12.61606854
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90334414 1.20513579 14.46241243
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10365052 3.45307412 12.56245078
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93960236 6.42515467 15.31677775
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12713482 8.35151962 12.77809625
9.39498925 3.80254451 15.24159950
5.28866702 2.13913276 15.31368061
6.11021464 4.71027937 16.92741482
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98188363 1.84141348 12.95021543
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43178073 4.31236119 13.94622403
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86485373 3.95643295 12.05501637
2.54296535 0.71836160 8.35383557
1.46170520 0.73159439 14.91913295
0.07447136 1.44373813 7.88134753
8.72594034 2.27214585 15.41679474
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.60496682 6.70362989 13.09236756
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62570274 9.19844436 13.86928496
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75338554 8.48371145 12.18264545
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09211980 5.32792211 15.86805379
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60133209 1.96391703 13.03505690
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90743999 4.20239820 13.73595920
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81759770 4.26452408 12.05920102
7.33201195 0.98390270 8.43667655
6.49415517 0.97560804 15.28490627
4.89063085 1.84583925 7.92346370
3.82851984 1.46032229 15.54177743
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.00987148 7.01657711 13.76032938
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60408976 9.54511843 13.91808247
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69394949 8.85869968 12.17078237
7.50171620 6.09504312 8.43549697
6.55582785 5.59686583 15.60405546
5.00683508 6.67405656 7.83667258
3.89455924 6.03805941 15.75860834
5.48227370 3.28763388 16.42273879
5.28677390 2.71526490 13.76840349
8.13311978 7.64800475 16.39524055
1.18028008 3.57601177 15.73512068
1.52255633 6.33698894 14.54620528
7.40886024 4.24293203 17.83596274
5.10465032 5.53656652 17.94792878
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
5.96874728 2.28238684 13.20711306
0.78250680 0.17630038 14.48517688
7.52637615 8.40340188 16.32261193
1.42815180 2.62774230 15.76149556
1.01730633 6.03401415 15.32743500
8.10436420 4.90879972 17.96585470
5.38595354 5.43603895 18.87456920
3.61263746 6.61518099 16.46510095
--------------------------------------------------------------------------------------------------------
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) : 0.4224000E+04 (-0.2387688E+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 = 46137.98594187
-Hartree energ DENC = -76243.20266339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93072141
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00907594
eigenvalues EBANDS = -1943.78306412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.99992813 eV
energy without entropy = 4223.99085219 energy(sigma->0) = 4223.99690282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654376E+04 (-0.4555907E+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 = 46137.98594187
-Hartree energ DENC = -76243.20266339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93072141
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02004449
eigenvalues EBANDS = -6598.16995728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.37599648 eV
energy without entropy = -430.39604098 energy(sigma->0) = -430.38267798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126536E+03 (-0.5104932E+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 = 46137.98594187
-Hartree energ DENC = -76243.20266339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93072141
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19009082
eigenvalues EBANDS = -7110.99360510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.02959797 eV
energy without entropy = -943.21968880 energy(sigma->0) = -943.09296158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222370E+02 (-0.1217873E+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 = 46137.98594187
-Hartree energ DENC = -76243.20266339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93072141
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19384930
eigenvalues EBANDS = -7123.22106083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25329523 eV
energy without entropy = -955.44714452 energy(sigma->0) = -955.31791166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4028547E+00 (-0.4023314E+00)
number of electron 560.0000391 magnetization
augmentation part 51.8825871 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -76243.20266339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93072141
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19368033
eigenvalues EBANDS = -7123.62374654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65614991 eV
energy without entropy = -955.84983024 energy(sigma->0) = -955.72071002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080262E+03 (-0.4717068E+02)
number of electron 560.0000330 magnetization
augmentation part 42.2410923 magnetization
Broyden mixing:
rms(total) = 0.37621E+01 rms(broyden)= 0.37598E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -77566.34057963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79610934
PAW double counting = 45906.05728594 -45509.42614707
entropy T*S EENTRO = 0.06480108
eigenvalues EBANDS = -5752.48457174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.62998923 eV
energy without entropy = -847.69479031 energy(sigma->0) = -847.65158959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5454291E+00 (-0.1465591E+01)
number of electron 560.0000328 magnetization
augmentation part 41.5598016 magnetization
Broyden mixing:
rms(total) = 0.14740E+01 rms(broyden)= 0.14738E+01
rms(prec ) = 0.15043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
1.2825 1.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -77785.78280555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94284137
PAW double counting = 65536.19648777 -65139.24486718
entropy T*S EENTRO = 0.10738178
eigenvalues EBANDS = -5544.00671118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08456012 eV
energy without entropy = -847.19194191 energy(sigma->0) = -847.12035405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3474097E+00 (-0.1630841E+00)
number of electron 560.0000330 magnetization
augmentation part 41.7747784 magnetization
Broyden mixing:
rms(total) = 0.60830E+00 rms(broyden)= 0.60822E+00
rms(prec ) = 0.62690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
1.0705 1.0705 2.3658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -77900.81711898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97118131
PAW double counting = 75792.68740493 -75395.77102012
entropy T*S EENTRO = 0.05248692
eigenvalues EBANDS = -5432.56319734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73715041 eV
energy without entropy = -846.78963734 energy(sigma->0) = -846.75464605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.9502272E-01 (-0.6797320E-01)
number of electron 560.0000330 magnetization
augmentation part 41.7044162 magnetization
Broyden mixing:
rms(total) = 0.13624E+00 rms(broyden)= 0.13607E+00
rms(prec ) = 0.15068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
2.4631 1.1357 1.1357 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78021.24008881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25736920
PAW double counting = 83035.69517312 -82639.33720787
entropy T*S EENTRO = 0.07690227
eigenvalues EBANDS = -5316.79738847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64212769 eV
energy without entropy = -846.71902996 energy(sigma->0) = -846.66776178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.1418292E-01 (-0.1638004E-01)
number of electron 560.0000331 magnetization
augmentation part 41.6710964 magnetization
Broyden mixing:
rms(total) = 0.14238E+00 rms(broyden)= 0.14184E+00
rms(prec ) = 0.16593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2299
2.4786 1.2835 1.0471 0.8965 0.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78049.38912831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15814118
PAW double counting = 83194.00905008 -82797.65424565
entropy T*S EENTRO = 0.11563272
eigenvalues EBANDS = -5289.57050765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62794477 eV
energy without entropy = -846.74357750 energy(sigma->0) = -846.66648901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) : 0.2586837E-01 (-0.1048379E-01)
number of electron 560.0000329 magnetization
augmentation part 41.6662803 magnetization
Broyden mixing:
rms(total) = 0.10558E+00 rms(broyden)= 0.10487E+00
rms(prec ) = 0.11738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
2.5302 1.2527 1.0825 0.9150 0.9150 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78057.57194662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28057815
PAW double counting = 83087.91023148 -82691.52395871
entropy T*S EENTRO = 0.13385949
eigenvalues EBANDS = -5281.53395307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60207640 eV
energy without entropy = -846.73593590 energy(sigma->0) = -846.64669623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) : 0.3298164E-02 (-0.9718089E-02)
number of electron 560.0000330 magnetization
augmentation part 41.6726220 magnetization
Broyden mixing:
rms(total) = 0.70129E-01 rms(broyden)= 0.69789E-01
rms(prec ) = 0.89865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
2.5454 1.8177 1.0142 1.0142 1.0032 0.4844 0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78068.74864733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41150461
PAW double counting = 83036.77785852 -82640.35007628
entropy T*S EENTRO = 0.13520609
eigenvalues EBANDS = -5270.52773670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59877824 eV
energy without entropy = -846.73398432 energy(sigma->0) = -846.64384693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.1300237E-02 (-0.1438759E-01)
number of electron 560.0000329 magnetization
augmentation part 41.6736088 magnetization
Broyden mixing:
rms(total) = 0.10690E+00 rms(broyden)= 0.10618E+00
rms(prec ) = 0.13242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0425
2.5669 1.4896 1.0858 1.0858 1.0661 0.4575 0.3701 0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78081.30039543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55877441
PAW double counting = 82740.39742739 -82343.90691321
entropy T*S EENTRO = 0.14170758
eigenvalues EBANDS = -5258.19119161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59747800 eV
energy without entropy = -846.73918558 energy(sigma->0) = -846.64471386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) : 0.1460938E-01 (-0.8255501E-02)
number of electron 560.0000329 magnetization
augmentation part 41.6709725 magnetization
Broyden mixing:
rms(total) = 0.31782E-01 rms(broyden)= 0.30732E-01
rms(prec ) = 0.44290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
2.4832 2.3145 1.0250 1.0250 1.0273 1.0273 0.3939 0.3939 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78085.23411785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58738814
PAW double counting = 82795.36503081 -82398.87855613
entropy T*S EENTRO = 0.14212673
eigenvalues EBANDS = -5254.26785319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58286863 eV
energy without entropy = -846.72499536 energy(sigma->0) = -846.63024420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.6011782E-03 (-0.2589820E-02)
number of electron 560.0000329 magnetization
augmentation part 41.6694964 magnetization
Broyden mixing:
rms(total) = 0.47571E-01 rms(broyden)= 0.47337E-01
rms(prec ) = 0.64357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
2.5370 2.5370 1.0052 1.0052 1.0503 1.0503 0.6792 0.5421 0.3678 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78101.79957436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70864456
PAW double counting = 82532.92766918 -82136.38770944
entropy T*S EENTRO = 0.14692498
eigenvalues EBANDS = -5237.88253759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58346980 eV
energy without entropy = -846.73039478 energy(sigma->0) = -846.63244480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.2336303E-02 (-0.9536568E-03)
number of electron 560.0000329 magnetization
augmentation part 41.6663110 magnetization
Broyden mixing:
rms(total) = 0.33262E-01 rms(broyden)= 0.33182E-01
rms(prec ) = 0.43710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
2.5765 2.5765 1.1525 1.1525 1.0675 1.0675 0.8054 0.4848 0.4848 0.3810
0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78112.06809432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76645018
PAW double counting = 82465.20493507 -82068.64328296
entropy T*S EENTRO = 0.14698296
eigenvalues EBANDS = -5227.69123729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58113350 eV
energy without entropy = -846.72811646 energy(sigma->0) = -846.63012782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3415447E-04 (-0.4183442E-03)
number of electron 560.0000329 magnetization
augmentation part 41.6685145 magnetization
Broyden mixing:
rms(total) = 0.19452E-01 rms(broyden)= 0.19327E-01
rms(prec ) = 0.25021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
2.6713 2.4693 1.2421 1.2421 1.0904 1.0904 0.8775 0.5442 0.5442 0.4579
0.3715 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78118.98682866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77979077
PAW double counting = 82461.20036162 -82064.62676264
entropy T*S EENTRO = 0.14708208
eigenvalues EBANDS = -5220.79792369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58116766 eV
energy without entropy = -846.72824974 energy(sigma->0) = -846.63019502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.1410483E-02 (-0.1910977E-03)
number of electron 560.0000329 magnetization
augmentation part 41.6691805 magnetization
Broyden mixing:
rms(total) = 0.11558E-01 rms(broyden)= 0.11444E-01
rms(prec ) = 0.16357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
2.9682 2.5444 1.3360 1.3360 1.1361 1.1361 0.7972 0.7972 0.7583 0.5121
0.4318 0.3745 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78125.04218157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79312304
PAW double counting = 82478.91897624 -82082.34102678
entropy T*S EENTRO = 0.14829876
eigenvalues EBANDS = -5214.76288069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58257814 eV
energy without entropy = -846.73087690 energy(sigma->0) = -846.63201106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2874174E-02 (-0.2097696E-03)
number of electron 560.0000329 magnetization
augmentation part 41.6687774 magnetization
Broyden mixing:
rms(total) = 0.85036E-02 rms(broyden)= 0.84485E-02
rms(prec ) = 0.12469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
3.5542 2.5715 1.5748 1.3472 1.3472 1.0654 0.9268 0.9268 0.6522 0.6522
0.4521 0.4521 0.3708 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78133.76806168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82778591
PAW double counting = 82469.61386033 -82073.02921361
entropy T*S EENTRO = 0.15009444
eigenvalues EBANDS = -5206.08303057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58545231 eV
energy without entropy = -846.73554675 energy(sigma->0) = -846.63548379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3282160E-02 (-0.1239153E-03)
number of electron 560.0000329 magnetization
augmentation part 41.6679067 magnetization
Broyden mixing:
rms(total) = 0.74452E-02 rms(broyden)= 0.74351E-02
rms(prec ) = 0.94493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
3.8684 2.6016 2.1270 1.1006 1.1006 1.1064 1.1064 1.0676 0.7235 0.7235
0.5173 0.5173 0.4178 0.3743 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78140.76709411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84712442
PAW double counting = 82487.14339656 -82090.55852342
entropy T*S EENTRO = 0.15021155
eigenvalues EBANDS = -5199.10696233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58873447 eV
energy without entropy = -846.73894602 energy(sigma->0) = -846.63880499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1805534E-02 (-0.5684840E-04)
number of electron 560.0000329 magnetization
augmentation part 41.6681346 magnetization
Broyden mixing:
rms(total) = 0.51241E-02 rms(broyden)= 0.50745E-02
rms(prec ) = 0.65917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
4.1967 2.6029 2.2447 1.2505 1.2505 1.0991 1.0991 1.0345 0.7511 0.7511
0.7538 0.5459 0.5459 0.4291 0.3733 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78143.78524352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84885181
PAW double counting = 82507.35396055 -82110.77177660
entropy T*S EENTRO = 0.14986282
eigenvalues EBANDS = -5196.08930792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59054001 eV
energy without entropy = -846.74040282 energy(sigma->0) = -846.64049428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1516606E-02 (-0.2618613E-04)
number of electron 560.0000329 magnetization
augmentation part 41.6676686 magnetization
Broyden mixing:
rms(total) = 0.45345E-02 rms(broyden)= 0.45290E-02
rms(prec ) = 0.56758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
5.5507 2.6570 2.3360 1.4541 1.4541 0.9724 0.9724 1.0830 0.9391 0.9391
0.7160 0.7160 0.5326 0.5326 0.3733 0.4289 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78146.18234548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85554410
PAW double counting = 82516.32059703 -82119.74205584
entropy T*S EENTRO = 0.15009067
eigenvalues EBANDS = -5193.69699997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59205661 eV
energy without entropy = -846.74214729 energy(sigma->0) = -846.64208684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.1082718E-02 (-0.1054083E-04)
number of electron 560.0000329 magnetization
augmentation part 41.6675911 magnetization
Broyden mixing:
rms(total) = 0.21988E-02 rms(broyden)= 0.21819E-02
rms(prec ) = 0.26237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
6.4090 2.7162 2.5323 1.7052 1.2320 1.2320 1.0116 1.0116 1.0006 0.8767
0.8767 0.7582 0.7582 0.5380 0.5380 0.3733 0.4287 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78148.12753933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85687585
PAW double counting = 82519.37402365 -82122.79628640
entropy T*S EENTRO = 0.15011576
eigenvalues EBANDS = -5191.75344172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59313933 eV
energy without entropy = -846.74325509 energy(sigma->0) = -846.64317791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.5054755E-03 (-0.7679529E-05)
number of electron 560.0000329 magnetization
augmentation part 41.6675150 magnetization
Broyden mixing:
rms(total) = 0.11816E-02 rms(broyden)= 0.11740E-02
rms(prec ) = 0.14338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
6.9063 2.8339 2.4802 2.0783 1.2922 1.2922 1.0753 1.0753 0.9642 0.9642
0.7249 0.7249 0.8351 0.8351 0.5393 0.5393 0.2159 0.3733 0.4289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78148.60172012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85529427
PAW double counting = 82522.43215345 -82125.85532111
entropy T*S EENTRO = 0.14981965
eigenvalues EBANDS = -5191.27698381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59364480 eV
energy without entropy = -846.74346445 energy(sigma->0) = -846.64358469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.2734817E-03 (-0.3142008E-05)
number of electron 560.0000329 magnetization
augmentation part 41.6676149 magnetization
Broyden mixing:
rms(total) = 0.11346E-02 rms(broyden)= 0.11318E-02
rms(prec ) = 0.12617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
7.0788 3.0573 2.5139 1.7878 1.7878 1.0964 1.0964 1.0957 1.0957 0.9906
0.9906 0.7361 0.7361 0.7615 0.7615 0.2159 0.5359 0.5359 0.3733 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78148.83291532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85422915
PAW double counting = 82521.11418534 -82124.53691922
entropy T*S EENTRO = 0.14976031
eigenvalues EBANDS = -5191.04537141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59391829 eV
energy without entropy = -846.74367859 energy(sigma->0) = -846.64383839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9313724E-04 (-0.9658503E-06)
number of electron 560.0000329 magnetization
augmentation part 41.6675477 magnetization
Broyden mixing:
rms(total) = 0.90619E-03 rms(broyden)= 0.90458E-03
rms(prec ) = 0.11576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
7.1937 3.1230 2.5313 1.8975 1.8975 1.2374 1.2374 1.1050 1.1050 0.9235
0.9235 0.7546 0.7546 0.8526 0.8526 0.7651 0.2159 0.5378 0.5378 0.3733
0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78148.90788935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85467912
PAW double counting = 82521.78534055 -82125.20841652
entropy T*S EENTRO = 0.14973302
eigenvalues EBANDS = -5190.97057110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59401142 eV
energy without entropy = -846.74374444 energy(sigma->0) = -846.64392243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4266073E-04 (-0.6610333E-06)
number of electron 560.0000329 magnetization
augmentation part 41.6675717 magnetization
Broyden mixing:
rms(total) = 0.39380E-03 rms(broyden)= 0.39115E-03
rms(prec ) = 0.52835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
7.8396 3.6472 2.5089 2.5089 1.7748 1.2151 1.2151 1.2511 1.2511 0.9511
0.9511 0.7490 0.7490 0.9083 0.9083 0.8718 0.8718 0.2159 0.5374 0.5374
0.3733 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78148.95708215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85504280
PAW double counting = 82521.58428936 -82125.00728484
entropy T*S EENTRO = 0.14975935
eigenvalues EBANDS = -5190.92189147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59405408 eV
energy without entropy = -846.74381343 energy(sigma->0) = -846.64397387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.5156534E-04 (-0.4671825E-06)
number of electron 560.0000329 magnetization
augmentation part 41.6675196 magnetization
Broyden mixing:
rms(total) = 0.32357E-03 rms(broyden)= 0.31937E-03
rms(prec ) = 0.38589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
7.9548 3.8592 2.6528 2.5083 1.6382 1.6382 1.2356 1.2356 1.0824 1.0824
0.9609 0.9609 0.7510 0.7510 0.8641 0.8641 0.7707 0.7707 0.2159 0.5372
0.5372 0.3733 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78148.98853735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85536680
PAW double counting = 82520.23687287 -82123.65973692
entropy T*S EENTRO = 0.14971220
eigenvalues EBANDS = -5190.89089612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59410565 eV
energy without entropy = -846.74381785 energy(sigma->0) = -846.64400972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.5988513E-05 (-0.2078477E-06)
number of electron 560.0000329 magnetization
augmentation part 41.6675196 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.98594187
-Hartree energ DENC = -78148.98455578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85527621
PAW double counting = 82520.20100113 -82123.62375918
entropy T*S EENTRO = 0.14967395
eigenvalues EBANDS = -5190.89486083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59411164 eV
energy without entropy = -846.74378559 energy(sigma->0) = -846.64400296
--------------------------------------------------------------------------------------------------------
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 -90.0892 2 -90.1094 3 -90.1493 4 -89.9217 5 -89.9665
6 -90.1059 7 -90.2665 8 -90.0504 9 -90.0655 10 -89.6161
11 -89.9214 12 -90.2135 13 -90.1038 14 -90.0137 15 -90.2154
16 -90.0709 17 -90.9566 18 -89.9256 19 -90.1846 20 -90.0749
21 -90.2491 22 -90.0110 23 -89.9991 24 -90.5354 25 -89.9265
26 -90.3310 27 -90.0868 28 -91.0819 29 -90.6517 30 -90.4001
31 -90.1274 32 -75.4758 33 -76.0698 34 -75.9853 35 -76.0190
36 -76.4703 37 -75.9470 38 -75.9804 39 -75.6597 40 -75.9877
41 -76.1275 42 -76.0087 43 -75.7391 44 -75.9698 45 -76.2297
46 -75.9455 47 -76.4806 48 -75.4590 49 -75.9389 50 -75.9406
51 -75.8428 52 -76.4571 53 -76.0725 54 -75.9970 55 -76.1155
56 -75.9952 57 -76.0862 58 -76.0050 59 -76.1573 60 -75.9416
61 -75.9130 62 -76.3414 63 -75.4648 64 -76.2521 65 -75.9475
66 -76.6999 67 -76.5035 68 -76.1997 69 -75.9489 70 -76.3821
71 -76.0077 72 -76.1974 73 -76.0013 74 -76.3405 75 -76.0111
76 -76.5031 77 -76.0607 78 -76.1940 79 -75.4634 80 -75.8749
81 -75.9301 82 -76.3845 83 -76.5084 84 -75.9871 85 -75.9790
86 -76.7104 87 -76.0182 88 -76.3203 89 -76.0143 90 -76.2447
91 -75.9482 92 -76.0189 93 -75.9603 94 -75.7000 95 -76.2622
96 -76.2112 97 -76.1457 98 -76.1420 99 -75.7408 100 -75.8431
101 -75.9174 102 -38.9559 103 -40.7012 104 -38.9692 105 -40.6802
106 -38.9381 107 -40.7288 108 -38.9567 109 -40.7349 110 -40.2031
111 -40.1969 112 -40.4174 113 -40.0016 114 -39.7659 115 -40.1610
116 -40.2241 117 -40.1590
E-fermi : -2.3064 XC(G=0): -6.1316 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1944 2.00000
2 -21.6812 2.00000
3 -21.6191 2.00000
4 -21.5254 2.00000
5 -21.4987 2.00000
6 -21.3752 2.00000
7 -21.3733 2.00000
8 -21.3471 2.00000
9 -21.3167 2.00000
10 -21.2802 2.00000
11 -21.2683 2.00000
12 -21.2509 2.00000
13 -21.1713 2.00000
14 -21.1100 2.00000
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27 -20.4419 2.00000
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101 -8.5368 2.00000
102 -8.4982 2.00000
103 -8.4102 2.00000
104 -8.3536 2.00000
105 -8.2975 2.00000
106 -8.2275 2.00000
107 -8.1393 2.00000
108 -8.1179 2.00000
109 -8.0330 2.00000
110 -8.0192 2.00000
111 -8.0109 2.00000
112 -7.9882 2.00000
113 -7.9000 2.00000
114 -7.8802 2.00000
115 -7.8724 2.00000
116 -7.8331 2.00000
117 -7.8159 2.00000
118 -7.7999 2.00000
119 -7.7433 2.00000
120 -7.7171 2.00000
121 -7.6928 2.00000
122 -7.6458 2.00000
123 -7.6453 2.00000
124 -7.6036 2.00000
125 -7.5543 2.00000
126 -7.5303 2.00000
127 -7.5094 2.00000
128 -7.4756 2.00000
129 -7.4596 2.00000
130 -7.4227 2.00000
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135 -7.3296 2.00000
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146 -5.6623 2.00000
147 -5.6602 2.00000
148 -5.5851 2.00000
149 -5.4963 2.00000
150 -5.4634 2.00000
151 -5.4188 2.00000
152 -5.4031 2.00000
153 -5.3811 2.00000
154 -5.3464 2.00000
155 -5.3310 2.00000
156 -5.2831 2.00000
157 -5.2702 2.00000
158 -5.2677 2.00000
159 -5.2408 2.00000
160 -5.2130 2.00000
161 -5.1907 2.00000
162 -5.1541 2.00000
163 -5.1356 2.00000
164 -5.1225 2.00000
165 -5.1050 2.00000
166 -5.0833 2.00000
167 -5.0267 2.00000
168 -4.9915 2.00000
169 -4.9570 2.00000
170 -4.9279 2.00000
171 -4.9039 2.00000
172 -4.8845 2.00000
173 -4.8665 2.00000
174 -4.8276 2.00000
175 -4.8217 2.00000
176 -4.8056 2.00000
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178 -4.7544 2.00000
179 -4.7069 2.00000
180 -4.6989 2.00000
181 -4.6660 2.00000
182 -4.6418 2.00000
183 -4.6340 2.00000
184 -4.6162 2.00000
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186 -4.5597 2.00000
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191 -4.4919 2.00000
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194 -4.4118 2.00000
195 -4.4000 2.00000
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199 -4.3239 2.00000
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204 -4.1556 2.00000
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206 -4.1253 2.00000
207 -4.1100 2.00000
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214 -3.9021 2.00000
215 -3.8817 2.00000
216 -3.8628 2.00000
217 -3.8344 2.00000
218 -3.8057 2.00000
219 -3.7796 2.00000
220 -3.7683 2.00000
221 -3.7579 2.00000
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224 -3.6833 2.00000
225 -3.6561 2.00000
226 -3.6252 2.00000
227 -3.6123 2.00000
228 -3.5930 2.00000
229 -3.5901 2.00000
230 -3.5681 2.00000
231 -3.5575 2.00000
232 -3.5485 2.00000
233 -3.5369 2.00000
234 -3.4820 2.00000
235 -3.4733 2.00000
236 -3.4208 2.00000
237 -3.4106 2.00000
238 -3.4002 2.00000
239 -3.3735 2.00000
240 -3.3643 2.00000
241 -3.3568 2.00000
242 -3.3145 2.00000
243 -3.2948 2.00000
244 -3.2727 2.00000
245 -3.2470 2.00000
246 -3.2138 2.00000
247 -3.1906 2.00000
248 -3.1645 2.00000
249 -3.1533 2.00000
250 -3.1465 2.00000
251 -3.1212 2.00000
252 -3.1014 2.00000
253 -3.0790 2.00000
254 -3.0440 2.00000
255 -3.0165 2.00001
256 -3.0012 2.00001
257 -2.9941 2.00001
258 -2.9619 2.00004
259 -2.9585 2.00004
260 -2.9424 2.00007
261 -2.9305 2.00009
262 -2.9011 2.00022
263 -2.8809 2.00037
264 -2.8553 2.00073
265 -2.8488 2.00085
266 -2.8075 2.00226
267 -2.7519 2.00717
268 -2.7308 2.01056
269 -2.6940 2.01942
270 -2.6641 2.02974
271 -2.6567 2.03271
272 -2.6085 2.05436
273 -2.5556 2.07078
274 -2.5476 2.07080
275 -2.5042 2.04792
276 -2.4878 2.02521
277 -2.4574 1.95517
278 -2.4320 1.86426
279 -2.4066 1.74154
280 -2.3965 1.68346
281 2.6944 -0.00000
282 3.1090 0.00000
283 3.6540 0.00000
284 4.0500 0.00000
285 4.3648 0.00000
286 4.3837 0.00000
287 4.4661 0.00000
288 4.5806 0.00000
289 4.6609 0.00000
290 4.8628 0.00000
291 4.9946 0.00000
292 5.0771 0.00000
293 5.1046 0.00000
294 5.2607 0.00000
295 5.2962 0.00000
296 5.3514 0.00000
297 5.3970 0.00000
298 5.4553 0.00000
299 5.5098 0.00000
300 5.5576 0.00000
301 5.5778 0.00000
302 5.7398 0.00000
303 5.7868 0.00000
304 5.8252 0.00000
305 5.8843 0.00000
306 5.9593 0.00000
307 6.0301 0.00000
308 6.1281 0.00000
309 6.1461 0.00000
310 6.2369 0.00000
311 6.2435 0.00000
312 6.2783 0.00000
313 6.3315 0.00000
314 6.3784 0.00000
315 6.4264 0.00000
316 6.4402 0.00000
317 6.4769 0.00000
318 6.5016 0.00000
319 6.5530 0.00000
320 6.5699 0.00000
321 6.6184 0.00000
322 6.6306 0.00000
323 6.6401 0.00000
324 6.7096 0.00000
325 6.7318 0.00000
326 6.7860 0.00000
327 6.7957 0.00000
328 6.8201 0.00000
329 6.8570 0.00000
330 6.8953 0.00000
331 6.9264 0.00000
332 6.9445 0.00000
333 6.9566 0.00000
334 7.0076 0.00000
335 7.0224 0.00000
336 7.0738 0.00000
337 7.1051 0.00000
338 7.1207 0.00000
339 7.1328 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1753 2.00000
2 -21.7166 2.00000
3 -21.5866 2.00000
4 -21.5282 2.00000
5 -21.4605 2.00000
6 -21.4487 2.00000
7 -21.4053 2.00000
8 -21.3368 2.00000
9 -21.2784 2.00000
10 -21.2584 2.00000
11 -21.2330 2.00000
12 -21.1898 2.00000
13 -21.1523 2.00000
14 -21.1374 2.00000
15 -21.1214 2.00000
16 -21.0796 2.00000
17 -21.0260 2.00000
18 -20.9715 2.00000
19 -20.7898 2.00000
20 -20.7720 2.00000
21 -20.7387 2.00000
22 -20.7162 2.00000
23 -20.6576 2.00000
24 -20.6204 2.00000
25 -20.4979 2.00000
26 -20.4777 2.00000
27 -20.4472 2.00000
28 -20.4253 2.00000
29 -20.4081 2.00000
30 -20.3680 2.00000
31 -20.2701 2.00000
32 -20.2321 2.00000
33 -20.1756 2.00000
34 -20.1577 2.00000
35 -20.1525 2.00000
36 -20.1461 2.00000
37 -20.1216 2.00000
38 -20.0614 2.00000
39 -20.0412 2.00000
40 -20.0187 2.00000
41 -19.9785 2.00000
42 -19.9417 2.00000
43 -19.9086 2.00000
44 -19.8883 2.00000
45 -19.8713 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 57535.13916 57665.86730-69063.20959 33.40626 287.31209 -224.47325
Hartree 67665.09253 67399.58324-56915.61552 38.50553 278.85299 -107.23982
E(xc) -2611.29309 -2609.23944 -2610.98120 0.90396 -0.07432 -0.51367
Local ************************118087.08099 -46.99103 -567.14736 291.02466
n-local -802.02754 -794.42214 -778.42842 -8.68812 -1.23068 -2.09301
augment 337.12790 330.78125 328.80384 -0.50231 0.22996 2.72935
Kinetic 10562.77333 10460.84111 10427.47737 -10.39476 2.44131 41.22309
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3656245 -24.7708162 -41.2753485 6.2395340 0.3839862 0.6573478
in kB -11.0669625 -17.8409732 -29.7282245 4.4939722 0.2765629 0.4734492
external PRESSURE = -19.5453868 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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-.620E+02 -.105E+03 -.482E+03 0.701E+02 0.130E+03 0.476E+03 -.811E+01 -.243E+02 0.532E+01 -.177E-02 -.705E-03 -.914E-03
-.720E-01 0.700E+02 0.696E+03 0.491E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.484E-03 -.515E-04 -.516E-03
0.902E+01 0.619E+02 -.125E+03 -.132E+02 -.776E+02 0.111E+03 0.531E+01 0.155E+02 0.123E+02 -.232E-02 -.824E-03 -.395E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.395E-03 -.338E-03 -.192E-03
-.200E+01 -.147E+03 -.322E+03 -.519E+01 0.168E+03 0.336E+03 0.717E+01 -.211E+02 -.140E+02 0.447E-03 0.124E-03 -.382E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.924E-03 -.271E-03 -.438E-02
0.227E+02 0.223E+03 -.891E+03 -.291E+02 -.247E+03 0.906E+03 0.637E+01 0.240E+02 -.147E+02 0.868E-03 -.118E-04 0.110E-02
-.147E+02 -.618E+02 0.290E+03 0.181E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.345E-03 -.721E-04 -.464E-02
0.814E+02 0.119E+03 -.991E+03 -.943E+02 -.122E+03 0.102E+04 0.129E+02 0.248E+01 -.287E+02 0.783E-03 -.190E-03 0.301E-02
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 0.294E-04 -.244E-03 0.426E-02
0.443E+02 -.574E+02 -.112E+03 -.555E+02 0.696E+02 0.128E+03 0.110E+02 -.122E+02 -.154E+02 0.613E-03 0.496E-03 -.533E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.317E-03 0.426E-03 -.241E-02
0.126E+02 0.354E+01 -.492E+03 -.139E+02 -.182E+02 0.481E+03 0.128E+01 0.147E+02 0.107E+02 -.807E-03 0.610E-03 -.184E-02
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0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.446E-03 0.648E-03 -.667E-03
0.488E+02 0.641E+02 -.180E+03 -.628E+02 -.774E+02 0.165E+03 0.131E+02 0.135E+02 0.174E+02 -.137E-02 0.532E-03 -.393E-02
0.126E+01 -.920E+02 0.655E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.707E-03 0.152E-03 -.795E-03
0.277E+02 0.170E+02 -.389E+03 -.379E+02 -.104E+02 0.402E+03 0.102E+02 -.662E+01 -.122E+02 0.247E-03 0.277E-03 -.352E-02
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.102E-02 0.149E-03 -.446E-02
0.895E+02 -.115E+03 -.653E+03 -.109E+03 0.115E+03 0.634E+03 0.197E+02 -.705E+00 0.190E+02 0.228E-02 -.739E-03 0.122E-02
-.235E+02 -.525E+02 0.302E+03 0.292E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 0.158E-03 0.364E-03 -.447E-02
0.183E+02 -.124E+03 -.858E+03 0.105E+02 0.103E+03 0.857E+03 -.287E+02 0.206E+02 0.804E+00 0.532E-03 0.135E-03 0.335E-02
0.849E+02 0.912E+02 -.918E+03 -.941E+02 -.947E+02 0.932E+03 0.926E+01 0.352E+01 -.141E+02 0.109E-02 -.158E-02 0.354E-02
0.134E+02 -.237E+02 -.509E+03 -.343E+02 0.499E+02 0.502E+03 0.209E+02 -.262E+02 0.682E+01 0.264E-02 -.133E-02 -.118E-02
-.779E+02 -.169E+03 -.945E+03 0.107E+03 0.163E+03 0.970E+03 -.287E+02 0.618E+01 -.253E+02 -.341E-03 0.608E-03 0.198E-02
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0.711E+02 -.146E+03 -.679E+03 -.830E+02 0.167E+03 0.652E+03 0.118E+02 -.218E+02 0.268E+02 -.257E-02 0.104E-02 0.184E-03
-.111E+03 0.107E+03 -.919E+03 0.108E+03 -.144E+03 0.931E+03 0.280E+01 0.365E+02 -.121E+02 0.720E-03 -.138E-02 0.386E-02
0.155E+03 -.134E+03 -.845E+03 -.186E+03 0.154E+03 0.828E+03 0.311E+02 -.199E+02 0.171E+02 0.931E-03 -.107E-02 0.519E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.165E-03 -.726E-03 0.268E-03
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.135E-03 -.148E-03 0.585E-03
-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.577E-04 -.162E-03 0.448E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.147E-03 0.181E-03 0.623E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.175E-03 -.552E-03 0.427E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.196E-04 -.181E-03 0.599E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.489E-05 0.100E-03 0.583E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.643E-04 0.218E-03 0.701E-03
-.279E+02 0.394E+02 -.284E+02 0.333E+02 -.427E+02 0.238E+02 -.531E+01 0.332E+01 0.465E+01 0.460E-03 -.234E-03 -.533E-03
0.450E+02 0.539E+02 -.942E+02 -.508E+02 -.585E+02 0.908E+02 0.574E+01 0.460E+01 0.340E+01 -.335E-03 0.301E-04 -.319E-04
0.495E+02 -.743E+02 -.147E+03 -.546E+02 0.809E+02 0.147E+03 0.508E+01 -.655E+01 0.390E+00 0.591E-04 0.975E-04 0.302E-03
-.259E+02 0.746E+02 -.160E+03 0.282E+02 -.823E+02 0.160E+03 -.223E+01 0.779E+01 -.333E+00 -.190E-03 -.132E-03 0.544E-03
0.227E+02 -.705E+01 -.193E+03 -.271E+02 0.469E+01 0.200E+03 0.433E+01 0.236E+01 -.638E+01 -.739E-03 -.223E-03 0.851E-03
-.759E+02 -.540E+02 -.162E+03 0.820E+02 0.595E+02 0.163E+03 -.610E+01 -.550E+01 -.121E+01 0.755E-05 -.233E-03 0.606E-03
-.697E+01 -.550E+01 -.195E+03 0.913E+01 0.479E+01 0.203E+03 -.218E+01 0.707E+00 -.789E+01 0.340E-04 -.160E-03 0.559E-03
0.368E+02 -.754E+02 -.206E+03 -.393E+02 0.810E+02 0.213E+03 0.238E+01 -.524E+01 -.672E+01 -.195E-03 0.704E-03 0.148E-02
-----------------------------------------------------------------------------------------------
-.941E+02 -.837E+02 0.469E+02 0.490E-12 0.668E-12 0.517E-11 0.941E+02 0.837E+02 -.468E+02 0.314E-02 -.795E-02 -.142E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.043380 0.010035 0.038531
3.58065 1.22216 7.20237 -0.058034 -0.052856 0.028910
2.95690 0.87621 14.27737 -0.025066 0.011079 0.039218
0.91763 3.88766 3.51309 -0.025084 -0.008561 0.094383
0.84938 3.73618 10.84339 -0.197236 0.284714 -0.641328
3.36384 3.62790 5.36278 0.018293 0.007051 0.075779
3.31920 3.41944 12.58643 -0.011573 -0.036974 -0.049742
1.19462 6.16473 8.95528 -0.035689 -0.154436 0.100356
3.63807 6.09720 7.19090 0.026837 0.018822 0.108390
3.06767 5.83384 14.36761 0.164028 0.031140 0.276821
1.04515 8.74535 3.44062 0.021706 -0.006568 0.100643
0.79931 8.55019 10.86674 0.170864 0.017537 -0.076820
3.44327 8.50887 5.35962 -0.006113 -0.041208 0.107305
3.29913 8.20830 12.61607 0.001078 0.049110 -0.003320
6.02722 1.70194 9.06670 0.053372 -0.094572 -0.217489
8.41137 0.97806 7.22696 0.067159 0.005155 0.012456
7.90334 1.20514 14.46241 0.023144 0.005977 -0.002708
5.75312 3.60997 3.48643 0.012429 0.015555 0.093851
5.78579 4.15253 10.80634 -0.191185 0.881358 -0.319949
8.19149 3.40094 5.38287 0.024430 0.005395 0.094380
8.10365 3.45307 12.56245 -0.000936 -0.000874 0.028461
6.09912 6.62892 9.02959 -0.064191 -0.057968 0.125300
8.47371 5.90592 7.15372 -0.010370 0.032612 0.086218
7.93960 6.42515 15.31678 0.022068 0.026793 0.002872
5.82431 8.48726 3.46446 -0.002968 0.014492 0.093816
5.68854 9.02657 10.85883 0.336045 -0.640696 0.519823
8.28989 8.29991 5.31138 0.006488 -0.007978 0.134441
8.12713 8.35152 12.77810 0.030100 0.011550 0.010619
9.39499 3.80254 15.24160 0.011802 -0.017781 -0.019870
5.28867 2.13913 15.31368 -0.017478 -0.040794 -0.007957
6.11021 4.71028 16.92741 -0.136015 0.061841 0.030169
0.63546 0.18203 2.42785 -0.013786 -0.007553 -0.033966
0.73207 0.31376 10.27931 -0.134473 0.038509 -0.141305
2.87554 2.37976 6.29488 -0.006384 0.044152 -0.024540
2.98188 1.84141 12.95022 0.018278 -0.008966 0.013236
1.44258 2.65182 2.52740 0.006920 0.005403 -0.044150
1.45982 2.72874 9.72879 -0.027585 -0.071991 -0.039713
4.01271 4.80434 6.28263 0.006884 -0.110695 -0.061083
3.43178 4.31236 13.94622 0.007845 0.029688 0.039990
4.47080 3.04400 4.31939 0.059777 -0.023019 -0.055259
4.30768 3.68722 11.26732 -0.506147 -0.667762 1.361926
2.10813 4.27747 4.56105 -0.072167 0.018972 -0.059201
1.86485 3.95643 12.05502 -0.007026 0.000710 -0.006457
2.54297 0.71836 8.35384 0.044139 0.000430 -0.029858
1.46171 0.73159 14.91913 0.010084 -0.006888 -0.030017
0.07447 1.44374 7.88135 -0.020629 0.030621 -0.047498
8.72594 2.27215 15.41679 -0.016630 0.010227 -0.000340
0.43282 5.10407 2.57692 0.003011 -0.001089 -0.021901
0.62879 5.16990 10.11027 -0.217393 0.101192 -0.312121
2.94232 7.26556 6.29074 -0.023905 0.084250 -0.069710
3.60497 6.70363 13.09237 0.021127 -0.018925 -0.012899
1.55355 7.46494 2.50534 0.000596 -0.013776 -0.035828
1.34154 7.61766 9.66182 -0.020247 0.086429 0.088277
4.04763 9.70253 6.29233 0.017169 -0.064685 -0.047137
3.62570 9.19844 13.86928 0.002518 -0.030689 -0.017158
4.58206 7.92083 4.35471 0.066057 0.006868 -0.047287
4.22387 8.51366 11.33720 0.422567 0.304523 -0.530653
2.21342 9.14452 4.50882 -0.071923 0.020166 -0.059827
1.75339 8.48371 12.18265 0.018330 -0.008303 0.006931
2.63791 5.65983 8.40368 0.018663 0.020748 -0.052481
0.21787 6.29261 7.66720 0.007795 0.046111 -0.048920
9.09212 5.32792 15.86805 0.010822 -0.014193 0.006289
5.37499 9.65934 2.45523 0.032252 -0.019992 -0.030814
5.54627 0.81586 10.35004 0.083812 -0.041027 0.233039
7.90330 1.93310 6.01566 -0.023566 0.066085 -0.033820
7.60133 1.96392 13.03506 -0.004252 0.009380 -0.016312
6.27660 2.34148 2.54339 -0.003169 -0.009343 -0.037412
6.35765 3.19769 9.61702 0.058672 -0.044722 0.197782
8.50401 4.36893 6.64983 -0.002788 -0.108984 -0.089060
8.90744 4.20240 13.73596 0.005578 0.003434 0.008071
9.43985 3.24281 4.36181 0.097390 -0.017699 -0.078950
9.16057 3.21527 11.41894 1.103754 -0.295138 -1.731292
6.91752 3.98328 4.56456 -0.073952 0.021160 -0.056407
6.81760 4.26452 12.05920 -0.014384 0.008246 -0.004611
7.33201 0.98390 8.43668 -0.099319 0.031628 0.060728
6.49416 0.97561 15.28491 0.022607 -0.021939 -0.006856
4.89063 1.84584 7.92346 0.036671 0.017084 0.048224
3.82852 1.46032 15.54178 -0.013959 -0.025423 -0.014230
5.33828 4.79881 2.48351 0.016409 0.010134 -0.050623
5.66636 5.67604 10.26968 -0.181508 0.022210 -0.318689
7.98832 6.81285 5.89714 -0.018848 0.074577 -0.068742
8.00987 7.01658 13.76033 0.000789 0.012195 0.004113
6.31671 7.20436 2.52549 0.008164 -0.000643 -0.032266
6.25662 8.12866 9.63391 -0.012216 0.112314 -0.054213
8.60621 9.23844 6.60336 0.005806 -0.079153 -0.065269
8.60409 9.54512 13.91808 -0.001806 0.001844 -0.022195
9.53717 8.16664 4.29089 0.095555 -0.003903 -0.076269
9.06503 8.10797 11.39279 -0.947009 0.206802 1.984283
7.01990 8.89665 4.49628 -0.083015 0.053156 -0.079464
6.69395 8.85870 12.17078 0.002246 0.006220 0.008602
7.50172 6.09504 8.43550 0.005070 -0.017931 -0.031216
6.55583 5.59687 15.60406 0.010444 -0.026353 -0.021454
5.00684 6.67406 7.83667 -0.034627 0.014078 -0.085146
3.89456 6.03806 15.75861 0.062315 -0.384215 -0.693866
5.48227 3.28763 16.42274 0.053769 0.017380 0.025508
5.28677 2.71526 13.76840 0.006272 0.021963 -0.032061
8.13312 7.64800 16.39524 0.022453 -0.015615 0.001189
1.18028 3.57601 15.73512 -0.019952 -0.004809 -0.002191
1.52256 6.33699 14.54621 -0.039527 0.016976 -0.007787
7.40886 4.24293 17.83596 0.101273 -0.041713 0.040924
5.10465 5.53657 17.94793 0.117108 -0.064305 0.080117
0.94317 1.12583 2.52410 -0.000674 -0.004651 0.006131
1.88421 2.93589 1.71068 0.007033 -0.012242 0.020173
0.87289 5.99837 2.57787 -0.000310 -0.007761 0.011545
1.98471 7.71363 1.67129 0.001262 -0.009617 0.034945
5.71013 0.85173 2.54231 0.001240 -0.014137 -0.011647
6.65283 2.60701 1.68821 0.002021 -0.006526 0.025818
5.71277 5.72099 2.54868 0.005487 -0.006687 0.008964
6.70632 7.45709 1.67235 0.007959 -0.011913 0.031576
5.96875 2.28239 13.20711 0.016001 0.015180 -0.001614
0.78251 0.17630 14.48518 0.022584 0.021269 0.006790
7.52638 8.40340 16.32261 0.000178 0.024866 0.006237
1.42815 2.62774 15.76150 0.003950 0.011187 -0.001422
1.01731 6.03401 15.32744 -0.018441 0.002847 -0.013046
8.10436 4.90880 17.96585 0.036575 -0.028044 -0.010305
5.38595 5.43604 18.87457 -0.021407 -0.003519 -0.081530
3.61264 6.61518 16.46510 -0.206781 0.396379 0.465119
-----------------------------------------------------------------------------------
total drift: -0.015429 -0.027998 0.032327
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5941116385 eV
energy without entropy= -846.7437855925 energy(sigma->0) = -846.64400296
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.500 2.112
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.608 0.931 0.475 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.506 2.128
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.934 0.458 2.009
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 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 0.974 0.494 2.093
31 0.622 0.952 0.471 2.045
32 1.239 2.973 0.009 4.220
33 1.232 3.000 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 2.997 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
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 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.242 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 2.963 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 2.947 0.005 4.185
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 2.968 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.240 2.982 0.010 4.232
95 1.229 3.002 0.005 4.235
96 1.247 2.977 0.011 4.235
97 1.243 2.955 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.959 0.010 4.215
100 1.244 2.955 0.011 4.210
101 1.247 2.945 0.011 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.154 0.006 0.000 0.160
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.15 239.31 16.11 363.56
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): 1058.054
User time (sec): 850.028
System time (sec): 208.026
Elapsed time (sec): 1058.595
Maximum memory used (kb): 945548.
Average memory used (kb): N/A
Minor page faults: 325740
Major page faults: 0
Voluntary context switches: 24402