iterations/neb0_image09_iter3_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 20:11:48
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.340 0.351 0.537- 39 1.64 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 0.318 0.598 0.614- 39 1.62 99 1.63 51 1.64 94 1.65
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.658 0.653- 92 1.64 97 1.64 82 1.66 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.215 0.653- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.630 0.479 0.720- 100 1.60 95 1.62 92 1.64 101 1.83
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.308 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.442 0.596- 10 1.62 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.657- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.688 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.936 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 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.095 0.651- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 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 0.823 0.719 0.587- 28 1.66 24 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.978 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.676 0.568 0.664- 24 1.64 31 1.64
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.617 0.675- 117 1.06 10 1.65
95 0.568 0.332 0.701- 30 1.61 31 1.62
96 0.545 0.278 0.588- 110 0.98 30 1.64
97 0.832 0.783 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.63
100 0.760 0.432 0.757- 115 0.95 31 1.60
101 0.526 0.577 0.771- 116 0.96 31 1.83
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.234 0.564- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.696- 97 0.97
113 0.145 0.267 0.672- 98 0.98
114 0.106 0.618 0.654- 99 0.98
115 0.833 0.494 0.766- 100 0.95
116 0.555 0.554 0.808- 101 0.96
117 0.373 0.694 0.705- 94 1.06
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
0.304379270 0.089558930 0.609414740
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340174110 0.350609110 0.537184520
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318072940 0.597886010 0.614161030
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339237690 0.841232590 0.538679300
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812452830 0.121866320 0.616503240
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831602060 0.353796550 0.536188350
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.816268460 0.657551130 0.652959760
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834521810 0.856502550 0.545189650
0.964372250 0.388823670 0.650528570
0.545292160 0.215433910 0.653352070
0.630046800 0.479315560 0.720111980
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.308029600 0.188586110 0.552963060
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353374250 0.441616970 0.595559180
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191163770 0.405769860 0.514674740
0.260968990 0.073721060 0.356579720
0.150842060 0.075988100 0.636782650
0.007642540 0.148162020 0.336411780
0.895841390 0.231377210 0.657452240
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374056000 0.687956290 0.559898990
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371502270 0.942794480 0.592197020
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180538060 0.868266470 0.519857190
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935571030 0.546728290 0.676687310
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780823630 0.200230830 0.555745750
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.913836720 0.430446840 0.586413590
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699542560 0.437243920 0.514776520
0.752439570 0.100971920 0.360115750
0.668172040 0.095375930 0.651480550
0.501895550 0.189427200 0.338209490
0.395030910 0.147532310 0.663457570
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823168800 0.719401100 0.586882970
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885354080 0.978493000 0.593343120
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687141550 0.908967470 0.519524810
0.769855280 0.625497020 0.360065400
0.676114890 0.568221870 0.663729840
0.513820880 0.684917630 0.334504850
0.399368160 0.617041890 0.675197160
0.568290810 0.331721770 0.701263000
0.545183910 0.277970050 0.588201020
0.831553750 0.782565480 0.699342410
0.120906360 0.364752440 0.671779520
0.160058080 0.651151260 0.621505140
0.760020990 0.432108460 0.757191230
0.525557320 0.576596300 0.770548840
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
0.613733910 0.233732950 0.563574920
0.081287850 0.018839490 0.618307740
0.770272120 0.860744220 0.695522540
0.145472470 0.267113370 0.672437440
0.105797770 0.617567750 0.653744650
0.832853820 0.493647530 0.765515980
0.555045410 0.553775270 0.808309980
0.372706610 0.694219510 0.704950930
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
0.30437927 0.08955893 0.60941474
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34017411 0.35060911 0.53718452
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31807294 0.59788601 0.61416103
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33923769 0.84123259 0.53867930
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81245283 0.12186632 0.61650324
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83160206 0.35379655 0.53618835
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81626846 0.65755113 0.65295976
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83452181 0.85650255 0.54518965
0.96437225 0.38882367 0.65052857
0.54529216 0.21543391 0.65335207
0.63004680 0.47931556 0.72011198
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30802960 0.18858611 0.55296306
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35337425 0.44161697 0.59555918
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19116377 0.40576986 0.51467474
0.26096899 0.07372106 0.35657972
0.15084206 0.07598810 0.63678265
0.00764254 0.14816202 0.33641178
0.89584139 0.23137721 0.65745224
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37405600 0.68795629 0.55989899
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37150227 0.94279448 0.59219702
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18053806 0.86826647 0.51985719
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93557103 0.54672829 0.67668731
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78082363 0.20023083 0.55574575
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91383672 0.43044684 0.58641359
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69954256 0.43724392 0.51477652
0.75243957 0.10097192 0.36011575
0.66817204 0.09537593 0.65148055
0.50189555 0.18942720 0.33820949
0.39503091 0.14753231 0.66345757
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82316880 0.71940110 0.58688297
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88535408 0.97849300 0.59334312
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68714155 0.90896747 0.51952481
0.76985528 0.62549702 0.36006540
0.67611489 0.56822187 0.66372984
0.51382088 0.68491763 0.33450485
0.39936816 0.61704189 0.67519716
0.56829081 0.33172177 0.70126300
0.54518391 0.27797005 0.58820102
0.83155375 0.78256548 0.69934241
0.12090636 0.36475244 0.67177952
0.16005808 0.65115126 0.62150514
0.76002099 0.43210846 0.75719123
0.52555732 0.57659630 0.77054884
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
0.61373391 0.23373295 0.56357492
0.08128785 0.01883949 0.61830774
0.77027212 0.86074422 0.69552254
0.14547247 0.26711337 0.67243744
0.10579777 0.61756775 0.65374465
0.83285382 0.49364753 0.76551598
0.55504541 0.55377527 0.80830998
0.37270661 0.69421951 0.70495093
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96596901 0.87269087 14.27717352
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31476538 3.41644736 12.58498704
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09940451 5.82599260 14.38836808
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30564061 8.19723955 12.62000626
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91680036 1.18750442 14.44324063
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10339659 3.44750680 12.56164908
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95398108 6.40738863 15.29733231
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13184756 8.34603493 12.77252866
9.39715180 3.78882226 15.24037517
5.31350130 2.09925696 15.30652322
6.13937763 4.67060420 16.87055303
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
3.00153899 1.83764340 12.95464162
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44339177 4.30325707 13.95256989
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86276095 3.95395136 12.05763511
2.54296535 0.71836160 8.35383557
1.46985330 0.74045236 14.91834015
0.07447136 1.44373813 7.88134753
8.72936517 2.25461357 15.40258069
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64492136 6.70366624 13.11713437
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62003700 9.18689111 13.87380228
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75922063 8.46066633 12.17904789
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11650350 5.32749541 15.85321376
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60859531 1.95111328 13.01983359
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90471743 4.19441175 13.73830993
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81656656 4.26064467 12.06001958
7.33201195 0.98390270 8.43667655
6.51088217 0.92937358 15.26267785
4.89063085 1.84583925 7.92346370
3.84930760 1.43760204 15.54327164
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02122020 7.01007453 13.74930642
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62717347 9.53474891 13.90065275
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69572715 8.85726990 12.17126100
7.50171620 6.09504312 8.43549697
6.58827984 5.53693573 15.54965030
5.00683508 6.67405656 7.83667258
3.89157115 6.01265363 15.81830300
5.53760751 3.23240308 16.42896516
5.31244648 2.70862912 13.78018527
8.10292584 7.62556846 16.38397019
1.17815026 3.55426450 15.73823563
1.55965715 6.34502625 14.56042354
7.40588773 4.21060311 17.73923384
5.12119870 5.61853886 18.05217165
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
5.98041961 2.27756866 13.20325288
0.79209482 0.18357802 14.48551587
7.50577802 8.38736712 16.29447950
1.41753030 2.60283815 15.75364916
1.03092733 6.01777778 15.31572046
8.11559414 4.81025950 17.93426341
5.40854009 5.39616344 18.93682755
3.63177247 6.76469706 16.51536480
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4234448E+04 (-0.2386045E+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 = 46177.72077016
-Hartree energ DENC = -76287.47943757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68708966
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01079787
eigenvalues EBANDS = -1928.55128515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.44785136 eV
energy without entropy = 4234.43705349 energy(sigma->0) = 4234.44425207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660712E+04 (-0.4560181E+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 = 46177.72077016
-Hartree energ DENC = -76287.47943757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68708966
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01085304
eigenvalues EBANDS = -6589.26310140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.26390971 eV
energy without entropy = -426.27476275 energy(sigma->0) = -426.26752739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5160138E+03 (-0.5137705E+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 = 46177.72077016
-Hartree energ DENC = -76287.47943757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68708966
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01249093
eigenvalues EBANDS = -7105.27855915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.27772958 eV
energy without entropy = -942.29022051 energy(sigma->0) = -942.28189322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1238272E+02 (-0.1233726E+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 = 46177.72077016
-Hartree energ DENC = -76287.47943757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68708966
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01242332
eigenvalues EBANDS = -7117.66121249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.66045053 eV
energy without entropy = -954.67287385 energy(sigma->0) = -954.66459163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4086710E+00 (-0.4081484E+00)
number of electron 560.0000422 magnetization
augmentation part 51.8682598 magnetization
Broyden mixing:
rms(total) = 0.81211E+01 rms(broyden)= 0.81155E+01
rms(prec ) = 0.84333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -76287.47943757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68708966
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01239464
eigenvalues EBANDS = -7118.06985478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.06912149 eV
energy without entropy = -955.08151613 energy(sigma->0) = -955.07325304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080472E+03 (-0.4709323E+02)
number of electron 560.0000355 magnetization
augmentation part 42.2134800 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01
rms(prec ) = 0.37977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -77602.65309101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.52611922
PAW double counting = 45880.26593534 -45483.60822219
entropy T*S EENTRO = 0.01167966
eigenvalues EBANDS = -5755.00227172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02190955 eV
energy without entropy = -847.03358920 energy(sigma->0) = -847.02580276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4859147E+00 (-0.1440228E+01)
number of electron 560.0000353 magnetization
augmentation part 41.5392515 magnetization
Broyden mixing:
rms(total) = 0.14610E+01 rms(broyden)= 0.14608E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.2763 1.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -77818.33118749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.55538718
PAW double counting = 65494.55773929 -65097.54884185
entropy T*S EENTRO = 0.01275790
eigenvalues EBANDS = -5550.21979104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53599485 eV
energy without entropy = -846.54875275 energy(sigma->0) = -846.54024749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3646680E+00 (-0.9456175E-01)
number of electron 560.0000356 magnetization
augmentation part 41.7501174 magnetization
Broyden mixing:
rms(total) = 0.59755E+00 rms(broyden)= 0.59753E+00
rms(prec ) = 0.61585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
1.0859 1.0859 2.5099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -77924.44734591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.51549205
PAW double counting = 75478.42408009 -75081.46703159
entropy T*S EENTRO = 0.01854663
eigenvalues EBANDS = -5447.65300924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17132683 eV
energy without entropy = -846.18987345 energy(sigma->0) = -846.17750903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.8456101E-01 (-0.4241753E-01)
number of electron 560.0000356 magnetization
augmentation part 41.6775181 magnetization
Broyden mixing:
rms(total) = 0.95889E-01 rms(broyden)= 0.95735E-01
rms(prec ) = 0.11144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.5164 1.2912 1.0238 1.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78062.25999326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44905978
PAW double counting = 83389.44565453 -82993.05124275
entropy T*S EENTRO = 0.03386022
eigenvalues EBANDS = -5315.14204548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08676582 eV
energy without entropy = -846.12062604 energy(sigma->0) = -846.09805256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.4641234E-02 (-0.9140618E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6391543 magnetization
Broyden mixing:
rms(total) = 0.12050E+00 rms(broyden)= 0.11992E+00
rms(prec ) = 0.13254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.5263 1.4989 1.0322 1.0322 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78089.59973718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91796683
PAW double counting = 82958.27529511 -82561.84738817
entropy T*S EENTRO = 0.04136885
eigenvalues EBANDS = -5288.31685363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09140705 eV
energy without entropy = -846.13277590 energy(sigma->0) = -846.10519667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.2306595E-01 (-0.1439838E-02)
number of electron 560.0000356 magnetization
augmentation part 41.6441194 magnetization
Broyden mixing:
rms(total) = 0.62993E-01 rms(broyden)= 0.62822E-01
rms(prec ) = 0.75450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
2.5371 1.6019 1.0226 1.0226 0.4713 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78098.73535054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03823476
PAW double counting = 82806.41739016 -82409.94831432
entropy T*S EENTRO = 0.05317659
eigenvalues EBANDS = -5279.33141890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06834110 eV
energy without entropy = -846.12151769 energy(sigma->0) = -846.08606663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.1243528E-01 (-0.8903437E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6489987 magnetization
Broyden mixing:
rms(total) = 0.65294E-01 rms(broyden)= 0.65107E-01
rms(prec ) = 0.84998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
2.5397 1.6079 1.0217 1.0217 0.5000 0.5000 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78108.59093342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10439533
PAW double counting = 82691.47215716 -82294.96707738
entropy T*S EENTRO = 0.08318215
eigenvalues EBANDS = -5269.59557080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05590582 eV
energy without entropy = -846.13908797 energy(sigma->0) = -846.08363320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.4112485E-02 (-0.2634053E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6478085 magnetization
Broyden mixing:
rms(total) = 0.51396E-01 rms(broyden)= 0.51373E-01
rms(prec ) = 0.67990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1029
2.5577 1.8573 1.0290 1.0290 0.7439 0.7439 0.4415 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78108.07457620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10684654
PAW double counting = 82693.39980447 -82296.89443032
entropy T*S EENTRO = 0.06764530
eigenvalues EBANDS = -5270.10324925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06001831 eV
energy without entropy = -846.12766361 energy(sigma->0) = -846.08256674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) : 0.3056917E-02 (-0.2774540E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6482849 magnetization
Broyden mixing:
rms(total) = 0.52650E-01 rms(broyden)= 0.52415E-01
rms(prec ) = 0.63176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.5392 2.2639 1.0081 1.0081 1.0420 1.0420 0.4658 0.4987 0.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78122.45183787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19725475
PAW double counting = 82540.23937310 -82143.68164767
entropy T*S EENTRO = 0.05858484
eigenvalues EBANDS = -5255.85662969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05696139 eV
energy without entropy = -846.11554623 energy(sigma->0) = -846.07648967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.2027917E-02 (-0.1109940E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6493238 magnetization
Broyden mixing:
rms(total) = 0.48493E-01 rms(broyden)= 0.47946E-01
rms(prec ) = 0.56928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
2.6649 2.4493 0.4690 1.0727 1.0727 0.8991 0.8991 0.7606 0.4564 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78141.33954844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30131712
PAW double counting = 82373.02836844 -81976.41933993
entropy T*S EENTRO = 0.04904948
eigenvalues EBANDS = -5237.11272129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05493347 eV
energy without entropy = -846.10398296 energy(sigma->0) = -846.07128330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1265864E-02 (-0.7862853E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6532545 magnetization
Broyden mixing:
rms(total) = 0.26740E-01 rms(broyden)= 0.26367E-01
rms(prec ) = 0.32482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
2.6883 2.5228 0.4704 1.1338 1.1338 1.0730 1.0730 0.7600 0.7600 0.4386
0.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78150.36181017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34041110
PAW double counting = 82325.95533239 -81929.32017012
entropy T*S EENTRO = 0.04907454
eigenvalues EBANDS = -5228.15444649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05366761 eV
energy without entropy = -846.10274215 energy(sigma->0) = -846.07002579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.2572227E-02 (-0.5654152E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6509161 magnetization
Broyden mixing:
rms(total) = 0.29412E-01 rms(broyden)= 0.29347E-01
rms(prec ) = 0.35150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
3.0134 2.5136 0.4710 1.4009 0.9389 0.9389 1.0401 1.0401 0.7041 0.7041
0.4453 0.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78157.11319591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37740234
PAW double counting = 82329.19597962 -81932.56169592
entropy T*S EENTRO = 0.04724027
eigenvalues EBANDS = -5221.43991138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05623984 eV
energy without entropy = -846.10348011 energy(sigma->0) = -846.07198659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1992344E-02 (-0.1443215E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6515036 magnetization
Broyden mixing:
rms(total) = 0.22562E-01 rms(broyden)= 0.22555E-01
rms(prec ) = 0.27117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
3.2550 2.5837 1.9999 0.4713 0.9511 0.9511 1.0818 1.0818 1.0191 0.7727
0.7727 0.4446 0.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78166.32660389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40060402
PAW double counting = 82338.11773144 -81941.46995859
entropy T*S EENTRO = 0.04561346
eigenvalues EBANDS = -5212.26355977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05823218 eV
energy without entropy = -846.10384564 energy(sigma->0) = -846.07343667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) :-0.8046543E-02 (-0.3224898E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6500522 magnetization
Broyden mixing:
rms(total) = 0.23576E-01 rms(broyden)= 0.23571E-01
rms(prec ) = 0.27925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
4.0589 2.5747 2.2621 0.4713 0.9349 0.9349 1.1446 1.0847 1.0847 0.8564
0.7091 0.7091 0.4439 0.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78177.80965259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42899564
PAW double counting = 82381.80478310 -81985.15705530
entropy T*S EENTRO = 0.04375320
eigenvalues EBANDS = -5200.81504392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06627872 eV
energy without entropy = -846.11003192 energy(sigma->0) = -846.08086312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.6854522E-02 (-0.5303951E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6497803 magnetization
Broyden mixing:
rms(total) = 0.31547E-01 rms(broyden)= 0.31540E-01
rms(prec ) = 0.36881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
4.0524 2.5719 2.2294 0.9328 0.9328 1.2119 1.0859 1.0859 0.9042 0.7275
0.7275 0.4441 0.4441 0.4711 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78183.17925821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44446999
PAW double counting = 82395.88918408 -81999.24177879
entropy T*S EENTRO = 0.04294788
eigenvalues EBANDS = -5195.46663934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07313325 eV
energy without entropy = -846.11608113 energy(sigma->0) = -846.08744921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.1158028E-02 (-0.3859441E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6505336 magnetization
Broyden mixing:
rms(total) = 0.34714E-01 rms(broyden)= 0.34713E-01
rms(prec ) = 0.39604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
4.0404 2.5680 2.2224 0.4712 0.9334 0.9334 1.2356 1.0832 1.0832 0.9037
0.7272 0.7272 0.4442 0.4442 0.2750 0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78183.04368161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44627515
PAW double counting = 82394.02074549 -81997.37332051
entropy T*S EENTRO = 0.04323081
eigenvalues EBANDS = -5195.60316570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07197522 eV
energy without entropy = -846.11520603 energy(sigma->0) = -846.08638549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4226889E-03 (-0.1862331E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6505629 magnetization
Broyden mixing:
rms(total) = 0.34978E-01 rms(broyden)= 0.34978E-01
rms(prec ) = 0.39963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
4.0409 2.5757 2.2346 0.4713 0.6125 0.6125 0.9310 0.9310 1.2226 1.0950
1.0950 0.8936 0.7373 0.7373 0.4442 0.4442 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78182.85311359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44637010
PAW double counting = 82393.63993122 -81996.99324677
entropy T*S EENTRO = 0.04309021
eigenvalues EBANDS = -5195.79337023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07239791 eV
energy without entropy = -846.11548811 energy(sigma->0) = -846.08676131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) : 0.1296204E-03 (-0.5226310E-05)
number of electron 560.0000356 magnetization
augmentation part 41.6505236 magnetization
Broyden mixing:
rms(total) = 0.35818E-01 rms(broyden)= 0.35818E-01
rms(prec ) = 0.40718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
4.0378 2.5582 2.2788 1.3701 1.3701 0.4713 0.9290 0.9290 1.2526 1.0785
1.0785 0.9217 0.7162 0.7162 0.4443 0.4443 0.4922 0.4922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78182.86354235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44710684
PAW double counting = 82395.56659430 -81998.91996216
entropy T*S EENTRO = 0.04309818
eigenvalues EBANDS = -5195.78350425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07226829 eV
energy without entropy = -846.11536647 energy(sigma->0) = -846.08663435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) :-0.2115767E-02 (-0.4551854E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6511993 magnetization
Broyden mixing:
rms(total) = 0.42238E-01 rms(broyden)= 0.42238E-01
rms(prec ) = 0.47164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
4.2397 2.8681 2.6127 2.3740 0.4713 1.0036 1.0036 0.9344 0.9344 1.2008
1.0706 1.0706 0.9484 0.7025 0.7025 0.4446 0.4446 0.5826 0.5826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78182.82399410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44417581
PAW double counting = 82405.64069911 -82008.99340738
entropy T*S EENTRO = 0.04270337
eigenvalues EBANDS = -5195.82250201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07438405 eV
energy without entropy = -846.11708742 energy(sigma->0) = -846.08861851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.6893666E-02 (-0.3671988E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6508082 magnetization
Broyden mixing:
rms(total) = 0.24842E-01 rms(broyden)= 0.24830E-01
rms(prec ) = 0.28814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
4.1358 4.2674 2.6048 2.3786 1.0575 1.0575 0.4713 0.9247 0.9247 1.1651
1.0754 1.0754 0.9598 0.7052 0.7052 0.6081 0.6081 0.4445 0.4445 0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78183.42026906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44771352
PAW double counting = 82398.29351386 -82001.64904523
entropy T*S EENTRO = 0.04408132
eigenvalues EBANDS = -5195.22142594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06749039 eV
energy without entropy = -846.11157171 energy(sigma->0) = -846.08218416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) : 0.1677442E-02 (-0.4419240E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6499547 magnetization
Broyden mixing:
rms(total) = 0.17552E-01 rms(broyden)= 0.17536E-01
rms(prec ) = 0.20846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
4.2645 3.2911 2.5838 2.4272 1.3266 1.3266 0.4713 0.9039 0.9039 1.0746
1.0746 1.0068 1.0068 0.7494 0.7494 0.6960 0.6960 0.4446 0.4446 0.5388
0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78183.31185460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45107802
PAW double counting = 82398.15193062 -82001.50841200
entropy T*S EENTRO = 0.04480247
eigenvalues EBANDS = -5195.33129861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06581294 eV
energy without entropy = -846.11061541 energy(sigma->0) = -846.08074710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) :-0.6691232E-02 (-0.7193647E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6513779 magnetization
Broyden mixing:
rms(total) = 0.41012E-01 rms(broyden)= 0.40992E-01
rms(prec ) = 0.45110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
5.3674 4.6191 2.5943 2.3989 1.3258 1.3258 0.4713 1.0923 1.0923 0.9007
0.9007 1.1204 1.1204 1.1056 0.9432 0.6559 0.6559 0.6214 0.6214 0.4446
0.4446 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78182.68299984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44108599
PAW double counting = 82436.34594356 -82039.70051313
entropy T*S EENTRO = 0.04281817
eigenvalues EBANDS = -5195.95678007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07250418 eV
energy without entropy = -846.11532235 energy(sigma->0) = -846.08677690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.5612575E-02 (-0.2968612E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6505074 magnetization
Broyden mixing:
rms(total) = 0.28488E-01 rms(broyden)= 0.28484E-01
rms(prec ) = 0.31420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
5.7070 5.2545 2.7062 2.4420 1.2848 1.2848 0.4713 1.4198 1.4198 1.4403
0.9154 0.9154 1.0538 1.0538 0.9529 0.7017 0.7017 0.7074 0.4446 0.4446
0.5549 0.5549 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78183.89057821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45186086
PAW double counting = 82444.53818585 -82047.89683663
entropy T*S EENTRO = 0.04584710
eigenvalues EBANDS = -5194.75331172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06689160 eV
energy without entropy = -846.11273870 energy(sigma->0) = -846.08217397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.7371052E-03 (-0.5086803E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6492474 magnetization
Broyden mixing:
rms(total) = 0.22972E-01 rms(broyden)= 0.22962E-01
rms(prec ) = 0.25745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
5.4765 5.4487 2.7398 2.4243 1.2998 1.2998 0.4713 1.5299 1.5299 1.3090
0.9173 0.9173 1.0338 0.9843 0.9843 0.7471 0.7471 0.6433 0.6433 0.4446
0.4446 0.5895 0.5895 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.03959654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45082537
PAW double counting = 82443.19658949 -82046.55842894
entropy T*S EENTRO = 0.05070024
eigenvalues EBANDS = -5193.60418526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06615450 eV
energy without entropy = -846.11685473 energy(sigma->0) = -846.08305457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.7647667E-03 (-0.4044875E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6493301 magnetization
Broyden mixing:
rms(total) = 0.20316E-01 rms(broyden)= 0.20312E-01
rms(prec ) = 0.22673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
5.7316 5.6692 2.7902 2.4095 1.3302 1.3302 0.4713 1.5767 1.3951 1.3951
0.9170 0.9170 1.0244 0.9851 0.9851 0.6929 0.6929 0.7244 0.7244 0.6395
0.4446 0.4446 0.5265 0.5265 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.58128765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44658825
PAW double counting = 82428.98069419 -82032.34111230
entropy T*S EENTRO = 0.04990281
eigenvalues EBANDS = -5193.05964571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06691926 eV
energy without entropy = -846.11682207 energy(sigma->0) = -846.08355353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.1471199E-02 (-0.6633744E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6491643 magnetization
Broyden mixing:
rms(total) = 0.22838E-01 rms(broyden)= 0.22821E-01
rms(prec ) = 0.25366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
5.9062 5.6779 2.7891 2.4117 1.3420 1.3420 1.6319 0.4713 1.3646 1.3646
0.9217 0.9217 1.0136 1.0136 1.0051 0.7179 0.7179 0.7213 0.7213 0.5996
0.5996 0.4446 0.4446 0.4119 0.4119 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.81582460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44925532
PAW double counting = 82418.81477798 -82022.17743951
entropy T*S EENTRO = 0.05684733
eigenvalues EBANDS = -5192.83100573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06544806 eV
energy without entropy = -846.12229540 energy(sigma->0) = -846.08439717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4083
total energy-change (2. order) : 0.8268661E-03 (-0.8692346E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6488133 magnetization
Broyden mixing:
rms(total) = 0.24087E-01 rms(broyden)= 0.24077E-01
rms(prec ) = 0.27773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
5.9113 5.6791 2.7903 2.4122 1.3426 1.3426 1.6249 0.4713 1.3682 1.3682
0.9221 0.9221 1.0128 1.0128 1.0063 0.7092 0.7092 0.7207 0.7207 0.5948
0.5948 0.4446 0.4446 0.3894 0.3894 0.0620 0.3221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.75879727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44961715
PAW double counting = 82419.15960494 -82022.52236321
entropy T*S EENTRO = 0.06193338
eigenvalues EBANDS = -5192.89255733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06462120 eV
energy without entropy = -846.12655458 energy(sigma->0) = -846.08526566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2554157E-03 (-0.5974255E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6487469 magnetization
Broyden mixing:
rms(total) = 0.25431E-01 rms(broyden)= 0.25429E-01
rms(prec ) = 0.29287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
5.9246 5.6443 2.7812 2.4057 1.3447 1.3447 1.6457 1.3711 1.3711 0.4713
0.9286 0.9286 1.0046 1.0046 1.0075 0.7373 0.7373 0.7087 0.7087 0.2284
0.6557 0.5303 0.5303 0.4446 0.4446 0.4096 0.4096 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.78076467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44947106
PAW double counting = 82419.15967451 -82022.52227799
entropy T*S EENTRO = 0.06324356
eigenvalues EBANDS = -5192.87165339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06436578 eV
energy without entropy = -846.12760934 energy(sigma->0) = -846.08544697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.1373866E-03 (-0.1958131E-05)
number of electron 560.0000356 magnetization
augmentation part 41.6488384 magnetization
Broyden mixing:
rms(total) = 0.24670E-01 rms(broyden)= 0.24670E-01
rms(prec ) = 0.28888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
5.7533 5.9288 2.8256 2.4130 1.3005 1.3005 1.6793 1.4279 1.4279 1.1529
1.1529 0.4713 0.5988 0.9209 0.9209 1.0397 1.0397 0.9462 0.7315 0.7315
0.6132 0.6132 0.6371 0.6371 0.4446 0.4446 0.5251 0.5251 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.72705848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44874069
PAW double counting = 82419.52409340 -82022.88639617
entropy T*S EENTRO = 0.06390704
eigenvalues EBANDS = -5192.92545602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06422839 eV
energy without entropy = -846.12813543 energy(sigma->0) = -846.08553074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4092
total energy-change (2. order) :-0.1792257E-02 (-0.7179724E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6500902 magnetization
Broyden mixing:
rms(total) = 0.18822E-01 rms(broyden)= 0.18800E-01
rms(prec ) = 0.22044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
6.3997 5.7027 2.9058 2.3447 2.3447 1.2690 1.2690 0.4713 1.2560 1.2560
1.3989 1.3989 0.6814 0.9057 0.9057 1.0602 1.0602 0.8720 0.8376 0.8376
0.6759 0.6759 0.6173 0.6173 0.4446 0.4446 0.5570 0.5570 0.5021 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.73607784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44154247
PAW double counting = 82425.03977891 -82028.40032374
entropy T*S EENTRO = 0.05616689
eigenvalues EBANDS = -5192.90504849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06602065 eV
energy without entropy = -846.12218755 energy(sigma->0) = -846.08474295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3595891E-03 (-0.1075415E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6499667 magnetization
Broyden mixing:
rms(total) = 0.19834E-01 rms(broyden)= 0.19832E-01
rms(prec ) = 0.23067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
6.4525 5.6162 2.9089 2.4080 2.4080 1.2721 1.2721 0.4713 0.7100 1.2338
1.2338 1.3845 1.3845 0.9010 0.9010 1.0759 1.0759 0.8895 0.8895 0.8596
0.6620 0.6620 0.6222 0.6222 0.5614 0.5614 0.4446 0.4446 0.4684 0.4684
0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.98543190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44366271
PAW double counting = 82422.67762002 -82026.04020019
entropy T*S EENTRO = 0.05648539
eigenvalues EBANDS = -5192.65645742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06638024 eV
energy without entropy = -846.12286563 energy(sigma->0) = -846.08520870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6997595E-03 ( 0.3799155E-05)
number of electron 560.0000356 magnetization
augmentation part 41.6499546 magnetization
Broyden mixing:
rms(total) = 0.19105E-01 rms(broyden)= 0.19102E-01
rms(prec ) = 0.21699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
6.6338 5.4495 3.0456 2.3971 2.3971 1.2913 1.2913 1.4892 1.4892 0.4713
0.7437 1.1493 1.1493 1.1863 1.1863 0.9209 0.9209 0.9730 0.9730 0.8801
0.7786 0.7786 0.6815 0.6815 0.5795 0.5795 0.4446 0.4446 0.5691 0.5691
0.5011 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78186.06616629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44262551
PAW double counting = 82420.42517692 -82023.78810757
entropy T*S EENTRO = 0.05355702
eigenvalues EBANDS = -5192.57210674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06708000 eV
energy without entropy = -846.12063703 energy(sigma->0) = -846.08493234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) :-0.6282872E-03 (-0.1330404E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6499879 magnetization
Broyden mixing:
rms(total) = 0.16167E-01 rms(broyden)= 0.16161E-01
rms(prec ) = 0.18157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
6.9651 5.4035 3.2485 2.4764 2.3049 1.2892 1.2892 1.5058 1.5058 1.3338
1.3338 0.4713 0.7535 0.9136 0.9136 1.1124 1.1124 1.0477 1.0477 0.8501
0.8501 0.8121 0.8121 0.5762 0.5762 0.5767 0.5767 0.4446 0.4446 0.5887
0.5887 0.5145 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78186.40534393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44385383
PAW double counting = 82415.74271366 -82019.10741061
entropy T*S EENTRO = 0.05073804
eigenvalues EBANDS = -5192.23020042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06770829 eV
energy without entropy = -846.11844633 energy(sigma->0) = -846.08462097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.4543148E-03 (-0.1923604E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6497947 magnetization
Broyden mixing:
rms(total) = 0.12828E-01 rms(broyden)= 0.12824E-01
rms(prec ) = 0.14784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
6.9973 5.3415 3.3376 2.4608 2.4608 1.6754 1.6754 1.2633 1.2633 1.3249
1.3249 0.7578 0.4713 0.9097 0.9097 1.0878 1.0878 1.1028 1.1028 0.8497
0.8497 0.8427 0.5765 0.5765 0.6883 0.6883 0.4446 0.4446 0.5865 0.5865
0.5961 0.5961 0.4912 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78186.73689797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44662460
PAW double counting = 82412.48777739 -82015.85406422
entropy T*S EENTRO = 0.04909151
eigenvalues EBANDS = -5191.89863506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06816260 eV
energy without entropy = -846.11725411 energy(sigma->0) = -846.08452644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.4258184E-03 (-0.1221522E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6494287 magnetization
Broyden mixing:
rms(total) = 0.12537E-01 rms(broyden)= 0.12536E-01
rms(prec ) = 0.14571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
7.0777 5.2669 3.3279 2.4803 2.4803 1.8843 1.8843 1.2572 1.2572 0.7602
0.4713 1.2171 1.2171 1.1475 1.1475 0.8994 0.8994 0.9620 0.9620 0.9319
0.9319 0.7976 0.7976 0.7806 0.7806 0.5787 0.5787 0.5710 0.5710 0.4446
0.4446 0.5957 0.5957 0.5105 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78186.87317797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44807406
PAW double counting = 82411.84368536 -82015.21027226
entropy T*S EENTRO = 0.04791925
eigenvalues EBANDS = -5191.76275800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06858842 eV
energy without entropy = -846.11650767 energy(sigma->0) = -846.08456150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) :-0.4185822E-03 (-0.7016495E-05)
number of electron 560.0000356 magnetization
augmentation part 41.6494016 magnetization
Broyden mixing:
rms(total) = 0.13068E-01 rms(broyden)= 0.13067E-01
rms(prec ) = 0.15184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
7.1422 5.0965 3.3398 2.4863 2.4863 2.5255 2.5255 1.2665 1.2665 0.7620
0.4713 1.1283 1.1283 1.2283 1.2283 0.9177 0.9177 1.1151 1.1151 0.9972
0.9972 0.8168 0.8168 0.8141 0.5769 0.5769 0.4446 0.4446 0.5749 0.5749
0.6917 0.6917 0.6208 0.6208 0.4975 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78186.96128620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44802981
PAW double counting = 82411.68855833 -82015.05499694
entropy T*S EENTRO = 0.04697875
eigenvalues EBANDS = -5191.67423190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06900700 eV
energy without entropy = -846.11598576 energy(sigma->0) = -846.08466659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.8512357E-03 (-0.8227756E-06)
number of electron 560.0000356 magnetization
augmentation part 41.6492596 magnetization
Broyden mixing:
rms(total) = 0.14246E-01 rms(broyden)= 0.14245E-01
rms(prec ) = 0.16478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
7.1497 5.0274 3.3193 2.7267 2.7267 2.5173 2.5173 1.2684 1.2684 0.7623
0.4713 1.1156 1.1156 1.2116 1.2116 0.9191 0.9191 1.1068 1.1068 1.0239
1.0239 0.8150 0.8150 0.7805 0.5790 0.5790 0.7000 0.7000 0.5751 0.5751
0.4446 0.4446 0.6196 0.6196 0.4951 0.3511 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78187.18358015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44872683
PAW double counting = 82411.06911545 -82014.43561397
entropy T*S EENTRO = 0.04563013
eigenvalues EBANDS = -5191.45207767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06985824 eV
energy without entropy = -846.11548837 energy(sigma->0) = -846.08506828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2377449E-03 (-0.4662025E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6492157 magnetization
Broyden mixing:
rms(total) = 0.14717E-01 rms(broyden)= 0.14717E-01
rms(prec ) = 0.17142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
7.1717 5.0406 3.3090 2.6816 2.6816 2.5233 2.5233 1.2693 1.2693 0.7623
0.4713 1.1159 1.1159 1.2441 1.2441 1.1153 1.1153 0.9202 0.9202 0.9979
0.9979 0.7882 0.7882 0.7668 0.7668 0.5800 0.5800 0.5813 0.5813 0.4446
0.4446 0.6096 0.5634 0.5634 0.5111 0.5111 0.3511 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78187.25960390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44928278
PAW double counting = 82410.65534323 -82014.02208552
entropy T*S EENTRO = 0.04541488
eigenvalues EBANDS = -5191.37638860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07009598 eV
energy without entropy = -846.11551087 energy(sigma->0) = -846.08523428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1481012E-03 (-0.7073589E-05)
number of electron 560.0000356 magnetization
augmentation part 41.6493496 magnetization
Broyden mixing:
rms(total) = 0.15361E-01 rms(broyden)= 0.15361E-01
rms(prec ) = 0.17650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
7.1719 5.0574 3.3104 2.5551 2.5551 2.5309 2.5309 1.2678 1.2678 0.7621
0.4713 1.1212 1.1212 1.2747 1.2747 1.1159 1.1159 0.9181 0.9181 0.3422
0.9715 0.9715 0.8062 0.8062 0.7711 0.7711 0.5774 0.5774 0.4446 0.4446
0.6139 0.6139 0.5949 0.5949 0.5714 0.5714 0.5009 0.3511 0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78187.23150490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44868171
PAW double counting = 82411.11379393 -82014.48020019
entropy T*S EENTRO = 0.04559114
eigenvalues EBANDS = -5191.40425071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06994788 eV
energy without entropy = -846.11553902 energy(sigma->0) = -846.08514493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.3773665E-04 (-0.1412913E-05)
number of electron 560.0000356 magnetization
augmentation part 41.6494060 magnetization
Broyden mixing:
rms(total) = 0.16417E-01 rms(broyden)= 0.16417E-01
rms(prec ) = 0.18603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
7.2124 4.9825 3.3531 2.7856 2.7856 2.5256 2.5256 1.2720 1.2720 0.7626
0.4713 1.2926 1.2926 1.1099 1.1099 0.7261 0.7261 0.9201 0.9201 1.0997
1.0997 1.0096 1.0096 0.7832 0.7832 0.7791 0.5744 0.5744 0.6919 0.6919
0.4446 0.4446 0.5719 0.5719 0.5779 0.5779 0.5311 0.4953 0.3511 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78187.17982108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44833633
PAW double counting = 82411.39044489 -82014.75670855
entropy T*S EENTRO = 0.04564596
eigenvalues EBANDS = -5191.45574884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06991015 eV
energy without entropy = -846.11555610 energy(sigma->0) = -846.08512546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.3004898E-03 (-0.1052819E-05)
number of electron 560.0000356 magnetization
augmentation part 41.6493935 magnetization
Broyden mixing:
rms(total) = 0.15720E-01 rms(broyden)= 0.15719E-01
rms(prec ) = 0.18091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
7.2140 4.9496 2.9161 2.9161 3.3490 2.5264 2.5264 1.2753 1.2753 0.7626
0.4713 1.2963 1.2963 1.1085 1.1085 0.8958 0.8958 0.9186 0.9186 1.0976
1.0976 1.0128 1.0128 0.7873 0.7873 0.7796 0.6927 0.6927 0.5745 0.5745
0.5734 0.5734 0.4446 0.4446 0.5626 0.5626 0.5163 0.5060 0.3511 0.1781
0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78187.27449136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44863092
PAW double counting = 82411.00948150 -82014.37598842
entropy T*S EENTRO = 0.04532175
eigenvalues EBANDS = -5191.36110618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07021064 eV
energy without entropy = -846.11553238 energy(sigma->0) = -846.08531788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.2432883E-03 (-0.3586605E-05)
number of electron 560.0000356 magnetization
augmentation part 41.6493788 magnetization
Broyden mixing:
rms(total) = 0.15106E-01 rms(broyden)= 0.15106E-01
rms(prec ) = 0.17663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
7.2186 4.9803 2.8472 2.8472 3.3518 2.5298 2.5298 1.2741 1.2741 0.7625
0.4713 1.3046 1.3046 1.0948 1.0948 0.5378 0.8505 0.8505 0.9197 0.9197
1.0961 1.0961 1.0216 1.0216 0.7824 0.7824 0.7792 0.5744 0.5744 0.6841
0.6841 0.5744 0.5744 0.4446 0.4446 0.5566 0.5566 0.5631 0.5060 0.1643
0.3511 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78187.36623698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44904710
PAW double counting = 82410.54757309 -82013.91427661
entropy T*S EENTRO = 0.04510345
eigenvalues EBANDS = -5191.26960511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07045392 eV
energy without entropy = -846.11555738 energy(sigma->0) = -846.08548841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) : 0.3951683E-03 (-0.3148016E-06)
number of electron 560.0000356 magnetization
augmentation part 41.6494013 magnetization
Broyden mixing:
rms(total) = 0.14935E-01 rms(broyden)= 0.14935E-01
rms(prec ) = 0.17358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
7.2181 5.1055 2.9505 2.9505 3.3565 2.0096 2.5254 2.5254 1.2755 1.2755
0.7628 0.4713 1.3278 1.3278 1.0813 1.0813 1.0451 1.0451 0.9166 0.9166
1.0925 1.0925 1.0159 1.0159 0.7981 0.7981 0.7302 0.7127 0.7127 0.5744
0.5744 0.6200 0.6200 0.5713 0.5713 0.4446 0.4446 0.5346 0.5012 0.1636
0.3511 0.4013 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78187.26624547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44866915
PAW double counting = 82410.35747818 -82013.72406408
entropy T*S EENTRO = 0.04548351
eigenvalues EBANDS = -5191.36932119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07005876 eV
energy without entropy = -846.11554226 energy(sigma->0) = -846.08521992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.8118344E-03 (-0.8721646E-05)
number of electron 560.0000356 magnetization
augmentation part 41.6494914 magnetization
Broyden mixing:
rms(total) = 0.12649E-01 rms(broyden)= 0.12648E-01
rms(prec ) = 0.15004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
7.1878 5.5012 3.2131 3.1145 3.1145 3.3933 2.5238 2.5238 1.2752 1.2752
0.7627 0.4713 1.1261 1.1261 1.3367 1.3367 1.0869 1.0869 0.9122 0.9122
1.0853 1.0853 1.0254 1.0254 0.8016 0.8016 0.7321 0.7321 0.6641 0.6641
0.5746 0.5746 0.6299 0.6299 0.5697 0.5697 0.4446 0.4446 0.1637 0.5016
0.4624 0.4624 0.3511 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78187.10636738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44840493
PAW double counting = 82409.44222374 -82012.80897133
entropy T*S EENTRO = 0.04659780
eigenvalues EBANDS = -5191.52907583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06924692 eV
energy without entropy = -846.11584472 energy(sigma->0) = -846.08477952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 4074
total energy-change (2. order) : 0.1051994E-02 (-0.2151614E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6495261 magnetization
Broyden mixing:
rms(total) = 0.13039E-01 rms(broyden)= 0.13037E-01
rms(prec ) = 0.15287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
8.1695 7.2509 3.5788 3.2939 3.2939 3.3650 2.3851 1.5675 1.5675 0.7223
0.5424 1.1856 1.1856 1.2874 1.2874 1.1179 1.1179 1.2147 1.1034 0.7790
0.7790 0.7354 0.7354 0.9078 0.8170 0.8170 0.5723 0.5723 0.1760 0.4915
0.4915 0.3071 0.3071 0.7141 0.3711 0.4966 0.4966 0.5951 0.5951 0.5380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78186.72978480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44777116
PAW double counting = 82410.25780163 -82013.62445831
entropy T*S EENTRO = 0.04908257
eigenvalues EBANDS = -5191.90654832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06819493 eV
energy without entropy = -846.11727750 energy(sigma->0) = -846.08455578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.4551584E-02 ( 0.2222849E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6498440 magnetization
Broyden mixing:
rms(total) = 0.30441E-01 rms(broyden)= 0.30359E-01
rms(prec ) = 0.36873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
9.0435 7.3107 3.1941 3.2143 3.2143 3.4715 2.3798 0.8820 1.5486 1.5486
0.4483 1.1806 1.1806 1.2709 1.2709 1.1204 1.1204 1.2542 1.0361 0.7584
0.7584 0.9701 0.7378 0.7378 0.8417 0.8417 0.5332 0.5332 0.1765 0.2460
0.2460 0.2983 0.5215 0.5215 0.3660 0.6914 0.5914 0.5914 0.5072 0.5072
0.5907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.84607420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44688738
PAW double counting = 82411.98403601 -82015.35068885
entropy T*S EENTRO = 0.06912063
eigenvalues EBANDS = -5192.80486546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06364334 eV
energy without entropy = -846.13276397 energy(sigma->0) = -846.08668355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1927265E-02 (-0.2938652E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6500548 magnetization
Broyden mixing:
rms(total) = 0.38040E-01 rms(broyden)= 0.38013E-01
rms(prec ) = 0.46705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
9.0690 7.3789 3.2349 3.2493 3.2493 3.5155 2.4022 0.8253 1.5544 1.5544
0.5103 1.1794 1.1794 1.2549 1.2549 1.1312 1.1312 1.2553 1.0185 1.0185
0.2797 0.2797 0.7482 0.7482 0.7629 0.7629 0.8109 0.8109 0.5212 0.5212
0.2225 0.3006 0.6896 0.5135 0.5135 0.5986 0.5986 0.3793 0.5157 0.5157
0.5872 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.67465600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44580896
PAW double counting = 82412.29900076 -82015.66530529
entropy T*S EENTRO = 0.07745138
eigenvalues EBANDS = -5192.98195704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06171608 eV
energy without entropy = -846.13916746 energy(sigma->0) = -846.08753320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6475644E-03 (-0.9894653E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6498729 magnetization
Broyden mixing:
rms(total) = 0.36786E-01 rms(broyden)= 0.36783E-01
rms(prec ) = 0.46292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
9.1190 7.3777 3.1382 3.2484 3.2484 3.5161 2.4020 0.9085 1.5752 1.5752
1.1710 1.1710 0.4204 1.2544 1.2544 1.1280 1.1280 1.2586 1.0184 1.0184
0.7441 0.7441 0.0334 0.2803 0.2803 0.7676 0.7676 0.8104 0.8104 0.5210
0.5210 0.1775 0.2216 0.2918 0.6884 0.5102 0.5102 0.3822 0.5964 0.5964
0.5164 0.5164 0.5882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.67829000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44644671
PAW double counting = 82411.38759805 -82014.75408934
entropy T*S EENTRO = 0.07917020
eigenvalues EBANDS = -5192.97984528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06106851 eV
energy without entropy = -846.14023871 energy(sigma->0) = -846.08745858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) : 0.4933290E-04 (-0.2739378E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6498779 magnetization
Broyden mixing:
rms(total) = 0.36411E-01 rms(broyden)= 0.36410E-01
rms(prec ) = 0.45891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
9.0930 7.3757 3.1558 3.2284 3.2284 3.5263 2.4041 0.9065 1.5767 1.5767
1.1792 1.1792 0.4143 1.2482 1.2482 1.2885 1.1279 1.1279 1.0210 1.0210
0.8017 0.8017 0.0681 0.2648 0.2648 0.7375 0.7375 0.0492 0.7856 0.7856
0.5133 0.5133 0.1751 0.1751 0.3043 0.6882 0.3750 0.5162 0.5162 0.6091
0.6091 0.5107 0.5107 0.5840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.68278517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44653872
PAW double counting = 82411.34047304 -82014.70702019
entropy T*S EENTRO = 0.07900775
eigenvalues EBANDS = -5192.97517449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06101918 eV
energy without entropy = -846.14002693 energy(sigma->0) = -846.08735510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.6272735E-04 (-0.1890050E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6498733 magnetization
Broyden mixing:
rms(total) = 0.36070E-01 rms(broyden)= 0.36070E-01
rms(prec ) = 0.45457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
12.0781 5.9103 3.5661 3.5661 3.4257 1.9511 1.9511 1.4070 1.4070 0.6391
0.6391 1.2234 1.2234 1.1069 1.1069 0.7636 0.7636 1.0598 1.0598 0.1562
0.1562 1.0134 0.8427 0.6458 0.6458 0.4866 0.4866 0.1132 0.4117 0.4117
0.2392 0.2392 0.5879 0.5879 0.6778 0.6778 0.5869 0.5869 0.4041 0.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.68726039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44655647
PAW double counting = 82411.45455924 -82014.82111986
entropy T*S EENTRO = 0.07871424
eigenvalues EBANDS = -5192.97047276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06108191 eV
energy without entropy = -846.13979615 energy(sigma->0) = -846.08731999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.4283045E-03 ( 0.3221621E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6498490 magnetization
Broyden mixing:
rms(total) = 0.37523E-01 rms(broyden)= 0.37523E-01
rms(prec ) = 0.47425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
14.2100 5.9092 3.3736 3.3736 3.5072 1.9482 1.9482 1.4673 1.4673 1.3075
1.3075 0.6185 0.6185 1.0973 1.0973 0.7096 0.7096 0.2828 0.2828 1.0495
1.0495 0.7336 0.7336 0.9518 0.6454 0.6454 0.1432 0.1862 0.1862 0.8047
0.4377 0.4377 0.5893 0.5893 0.6489 0.6489 0.4274 0.4274 0.4049 0.5586
0.5586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.70975497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44721377
PAW double counting = 82411.03079764 -82014.39773912
entropy T*S EENTRO = 0.08030759
eigenvalues EBANDS = -5192.94941965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06065360 eV
energy without entropy = -846.14096119 energy(sigma->0) = -846.08742280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) : 0.3813530E-02 ( 0.6051412E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6498419 magnetization
Broyden mixing:
rms(total) = 0.51260E-01 rms(broyden)= 0.51238E-01
rms(prec ) = 0.64842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
12.1579 5.9005 3.3567 3.3567 3.5742 1.9430 1.9430 1.6223 1.6223 0.8518
0.8518 1.3097 1.3097 0.4307 1.1262 1.1262 0.4150 0.4150 0.7264 0.7264
0.9445 0.9445 0.0301 0.3887 0.3887 0.1259 0.7359 0.7359 0.8583 0.8583
0.5711 0.5711 0.2504 0.3510 0.3510 0.6566 0.6566 0.5881 0.5881 0.5619
0.4852 0.4852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.47286250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44687288
PAW double counting = 82412.30573145 -82015.67293101
entropy T*S EENTRO = 0.09225330
eigenvalues EBANDS = -5193.19384534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05684007 eV
energy without entropy = -846.14909337 energy(sigma->0) = -846.08759117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) : 0.3469450E-03 (-0.1477924E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6498088 magnetization
Broyden mixing:
rms(total) = 0.50477E-01 rms(broyden)= 0.50476E-01
rms(prec ) = 0.64009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
12.3445 5.9494 3.3608 3.3608 3.5712 1.9108 1.9108 1.6537 1.6537 0.8455
0.8455 1.3114 1.3114 1.1277 1.1277 0.3393 0.4526 0.4526 0.7126 0.7126
0.9385 0.9385 0.9540 0.0047 0.0249 0.3808 0.3808 0.7371 0.7371 0.1236
0.5686 0.5686 0.7893 0.2639 0.3315 0.3315 0.6486 0.6486 0.5899 0.5899
0.5602 0.5015 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.47646155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44705046
PAW double counting = 82412.31413331 -82015.68133957
entropy T*S EENTRO = 0.09214064
eigenvalues EBANDS = -5193.18995757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05649313 eV
energy without entropy = -846.14863377 energy(sigma->0) = -846.08720668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1129962E-02 ( 0.4307995E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6498065 magnetization
Broyden mixing:
rms(total) = 0.46824E-01 rms(broyden)= 0.46823E-01
rms(prec ) = 0.59248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
12.3037 6.0957 3.4431 3.4431 3.5784 1.0017 1.9184 1.9184 1.4064 1.4064
1.6201 1.6201 0.7994 0.7994 1.0705 1.0705 1.0445 1.0445 1.0332 0.3517
0.3517 0.8774 0.8774 0.0020 0.1078 0.1078 0.6384 0.6384 0.1212 0.7892
0.7892 0.2518 0.2518 0.5095 0.5095 0.7778 0.5868 0.5868 0.6659 0.6659
0.3514 0.5367 0.5367 0.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.54672308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44720585
PAW double counting = 82412.24087126 -82015.60809010
entropy T*S EENTRO = 0.08867222
eigenvalues EBANDS = -5193.11750039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05762309 eV
energy without entropy = -846.14629531 energy(sigma->0) = -846.08718050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7265677E-03 (-0.7139802E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6497456 magnetization
Broyden mixing:
rms(total) = 0.44793E-01 rms(broyden)= 0.44792E-01
rms(prec ) = 0.56624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0941
3.7613 3.7613 3.9139 3.1689 3.1689 1.8962 1.8962 1.5858 1.5858 0.6618
0.6618 1.0713 1.0713 0.2816 1.0923 1.0923 1.1621 0.9416 0.9416 1.0444
0.8526 0.8526 0.5974 0.5974 0.6721 0.6721 0.0816 0.0816 0.6788 0.6788
0.6250 0.5069 0.5069 0.3174 0.3174 0.1691 0.1691 0.2894 0.1744 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.58187111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44727228
PAW double counting = 82412.77252548 -82016.13997590
entropy T*S EENTRO = 0.08679270
eigenvalues EBANDS = -5193.08103426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05834966 eV
energy without entropy = -846.14514236 energy(sigma->0) = -846.08728056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.8822849E-03 (-0.2715418E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6497783 magnetization
Broyden mixing:
rms(total) = 0.51624E-01 rms(broyden)= 0.51622E-01
rms(prec ) = 0.64174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
4.2564 4.2564 3.9794 3.1312 3.1312 1.9509 1.9509 1.5483 1.5483 1.1224
1.1224 0.6462 0.6462 1.1963 1.1316 1.1316 0.9640 0.9640 1.0478 0.7829
0.7829 0.8252 0.8252 0.6194 0.6194 0.2492 0.2492 0.0291 0.6934 0.6381
0.6381 0.1424 0.1424 0.4472 0.4472 0.2475 0.2475 0.1629 0.2748 0.3890
0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.34817197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44578469
PAW double counting = 82416.50000080 -82019.86738804
entropy T*S EENTRO = 0.09025782
eigenvalues EBANDS = -5193.31589182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05746737 eV
energy without entropy = -846.14772519 energy(sigma->0) = -846.08755331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.2248082E-02 ( 0.2389392E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6497410 magnetization
Broyden mixing:
rms(total) = 0.43534E-01 rms(broyden)= 0.43526E-01
rms(prec ) = 0.53662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
3.9563 3.4091 3.4091 3.0331 3.0331 2.0115 2.0115 1.7426 1.7426 0.7640
0.7640 0.4396 1.1710 1.1710 1.0760 1.0760 1.1453 1.1453 1.0229 1.0229
0.9386 0.9386 0.7897 0.7897 0.5377 0.5377 0.7225 0.7225 0.5288 0.5288
0.6093 0.6093 0.0714 0.0714 0.4719 0.3576 0.3576 0.2192 0.2192 0.1533
0.1533 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.48753573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44584277
PAW double counting = 82416.89445972 -82020.26220346
entropy T*S EENTRO = 0.08289564
eigenvalues EBANDS = -5193.17111553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05971546 eV
energy without entropy = -846.14261110 energy(sigma->0) = -846.08734734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) :-0.1998030E-02 ( 0.2676946E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6497430 magnetization
Broyden mixing:
rms(total) = 0.36858E-01 rms(broyden)= 0.36845E-01
rms(prec ) = 0.44917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
3.4309 3.4309 3.9936 3.0158 3.0158 1.7808 1.7808 2.0123 2.0123 0.7351
0.7351 1.2275 1.2275 0.3570 1.0514 1.0514 1.2041 1.1146 1.0251 1.0251
0.9346 0.9346 0.5467 0.5467 0.7897 0.7897 0.0688 0.0688 0.1714 0.1714
0.5402 0.5402 0.7188 0.7188 0.1690 0.1690 0.2413 0.3426 0.3426 0.5909
0.5909 0.5237 0.5237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.60981287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44529536
PAW double counting = 82417.53017913 -82020.89801393
entropy T*S EENTRO = 0.07655388
eigenvalues EBANDS = -5193.04385621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06171349 eV
energy without entropy = -846.13826737 energy(sigma->0) = -846.08723145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1449854E-03 (-0.1169355E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6498553 magnetization
Broyden mixing:
rms(total) = 0.39859E-01 rms(broyden)= 0.39859E-01
rms(prec ) = 0.48380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
3.9859 3.2465 3.2465 2.6002 2.6002 1.4135 1.8382 1.8382 2.0201 2.0201
0.8336 0.8336 1.2296 1.2296 1.0772 1.0772 1.2344 1.2344 1.0196 1.0196
0.9071 0.9071 0.7946 0.7946 0.5044 0.5044 0.5558 0.5558 0.0059 0.1013
0.1013 0.7145 0.7145 0.2168 0.2168 0.5884 0.5884 0.4365 0.4365 0.5083
0.5083 0.1598 0.2999 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.58577681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44504245
PAW double counting = 82417.56872174 -82020.93645562
entropy T*S EENTRO = 0.07822458
eigenvalues EBANDS = -5193.06926598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06156850 eV
energy without entropy = -846.13979308 energy(sigma->0) = -846.08764336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5315807E-05 (-0.1467776E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6498553 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.72077016
-Hartree energ DENC = -78185.57629507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44494172
PAW double counting = 82417.63504451 -82021.00276457
entropy T*S EENTRO = 0.07823299
eigenvalues EBANDS = -5193.07867455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06157382 eV
energy without entropy = -846.13980681 energy(sigma->0) = -846.08765148
--------------------------------------------------------------------------------------------------------
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 -90.1252 2 -90.1826 3 -90.0567 4 -89.9619 5 -89.8764
6 -90.1674 7 -90.1598 8 -90.0350 9 -90.1330 10 -89.5714
11 -89.9333 12 -90.2125 13 -90.1535 14 -89.9788 15 -90.2761
16 -90.1584 17 -90.9264 18 -89.9792 19 -90.1787 20 -90.1347
21 -90.2106 22 -90.0766 23 -90.0608 24 -90.5502 25 -89.9561
26 -90.3557 27 -90.1281 28 -91.0455 29 -90.6434 30 -90.3740
31 -90.3533 32 -75.4815 33 -76.0933 34 -76.0735 35 -75.8220
36 -76.5113 37 -75.9098 38 -76.0714 39 -75.5525 40 -76.0526
41 -76.0554 42 -76.0581 43 -75.5380 44 -76.0458 45 -76.1470
46 -76.0477 47 -76.4656 48 -75.5204 49 -75.8253 50 -76.0289
51 -75.7809 52 -76.4880 53 -76.0369 54 -76.0824 55 -76.0061
56 -76.0362 57 -76.0682 58 -76.0343 59 -76.1126 60 -75.9881
61 -75.9482 62 -76.3162 63 -75.5180 64 -76.2860 65 -76.0581
66 -76.6579 67 -76.5613 68 -76.2294 69 -76.0338 70 -76.3491
71 -76.0608 72 -76.1181 73 -76.0439 74 -76.3084 75 -76.1198
76 -76.4874 77 -76.1496 78 -76.1449 79 -75.5535 80 -75.9179
81 -76.0197 82 -76.3836 83 -76.5520 84 -76.0483 85 -76.0732
86 -76.7014 87 -76.0321 88 -76.3197 89 -76.0213 90 -76.2372
91 -76.0386 92 -76.1373 93 -76.0582 94 -75.6748 95 -76.3671
96 -76.0839 97 -76.1396 98 -76.0865 99 -75.5421 100 -76.1491
101 -75.5071 102 -38.9648 103 -40.7296 104 -39.0091 105 -40.6974
106 -38.9818 107 -40.7730 108 -39.0198 109 -40.7644 110 -40.1463
111 -40.1541 112 -40.3961 113 -39.9316 114 -39.6098 115 -40.6940
116 -39.9939 117 -39.1756
E-fermi : -2.1636 XC(G=0): -6.1393 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1732 2.00000
2 -21.7207 2.00000
3 -21.5806 2.00000
4 -21.5459 2.00000
5 -21.5284 2.00000
6 -21.4046 2.00000
7 -21.3885 2.00000
8 -21.3581 2.00000
9 -21.3459 2.00000
10 -21.3310 2.00000
11 -21.3258 2.00000
12 -21.2959 2.00000
13 -21.1891 2.00000
14 -21.1461 2.00000
15 -21.0039 2.00000
16 -20.9342 2.00000
17 -20.8835 2.00000
18 -20.8533 2.00000
19 -20.8474 2.00000
20 -20.8410 2.00000
21 -20.8254 2.00000
22 -20.7957 2.00000
23 -20.7808 2.00000
24 -20.6858 2.00000
25 -20.5387 2.00000
26 -20.4944 2.00000
27 -20.4187 2.00000
28 -20.3736 2.00000
29 -20.3516 2.00000
30 -20.3489 2.00000
31 -20.3305 2.00000
32 -20.3077 2.00000
33 -20.2289 2.00000
34 -20.2073 2.00000
35 -20.1528 2.00000
36 -20.1388 2.00000
37 -20.1150 2.00000
38 -20.0858 2.00000
39 -20.0710 2.00000
40 -20.0320 2.00000
41 -19.9500 2.00000
42 -19.9305 2.00000
43 -19.8991 2.00000
44 -19.8740 2.00000
45 -19.8431 2.00000
46 -19.8036 2.00000
47 -19.7757 2.00000
48 -19.7694 2.00000
49 -19.7644 2.00000
50 -19.7520 2.00000
51 -19.7474 2.00000
52 -19.7369 2.00000
53 -19.7291 2.00000
54 -19.7221 2.00000
55 -19.7047 2.00000
56 -19.7007 2.00000
57 -19.6780 2.00000
58 -19.6763 2.00000
59 -19.6735 2.00000
60 -19.6629 2.00000
61 -19.6521 2.00000
62 -19.6392 2.00000
63 -19.6176 2.00000
64 -19.6107 2.00000
65 -19.5827 2.00000
66 -19.5738 2.00000
67 -19.5480 2.00000
68 -19.4842 2.00000
69 -19.4133 2.00000
70 -19.2626 2.00000
71 -11.5542 2.00000
72 -11.1107 2.00000
73 -11.0023 2.00000
74 -10.8170 2.00000
75 -10.7971 2.00000
76 -10.7363 2.00000
77 -10.7257 2.00000
78 -10.6835 2.00000
79 -10.6386 2.00000
80 -10.4226 2.00000
81 -10.3368 2.00000
82 -10.0132 2.00000
83 -9.9887 2.00000
84 -9.8639 2.00000
85 -9.8137 2.00000
86 -9.7712 2.00000
87 -9.7577 2.00000
88 -9.7192 2.00000
89 -9.6314 2.00000
90 -9.6121 2.00000
91 -9.5214 2.00000
92 -9.2387 2.00000
93 -8.9758 2.00000
94 -8.9470 2.00000
95 -8.8494 2.00000
96 -8.8375 2.00000
97 -8.7740 2.00000
98 -8.7156 2.00000
99 -8.6079 2.00000
100 -8.5999 2.00000
101 -8.5614 2.00000
102 -8.4863 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57568.99850 57777.32083-69168.78757 39.43276 281.02643 -220.55627
Hartree 67700.10801 67480.71235-56997.13433 38.83385 296.10290 -126.46301
E(xc) -2610.87771 -2608.70976 -2610.58837 0.86697 -0.01700 -0.55058
Local ************************118269.53331 -51.56053 -582.88347 311.61489
n-local -802.13654 -792.99178 -778.23283 -8.36877 -2.30433 -0.75167
augment 337.18387 330.26330 328.96261 -0.53895 0.41316 2.50975
Kinetic 10563.64225 10452.68888 10429.28917 -9.82927 4.66533 38.56678
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.2600524 -26.9743375 -43.3608155 8.8360666 -2.9969911 4.3698861
in kB -10.2706835 -19.4280410 -31.2302647 6.3641031 -2.1585578 3.1473739
external PRESSURE = -20.3096631 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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.826E+02 -.908E+02 0.229E+02 0.497E-12 -.369E-12 -.114E-12 0.832E+02 0.900E+02 -.452E+02 -.547E+00 0.856E+00 0.223E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.008084 0.102359 0.175073
3.58065 1.22216 7.20237 -0.072448 -0.060019 0.033980
2.96597 0.87269 14.27717 -0.005379 0.000743 -0.016278
0.91763 3.88766 3.51309 -0.043199 -0.002978 0.068693
0.84938 3.73618 10.84339 -0.135966 0.344314 -0.518905
3.36384 3.62790 5.36278 -0.000098 0.011348 0.005947
3.31477 3.41645 12.58499 -0.071106 0.035089 0.015919
1.19462 6.16473 8.95528 -0.093630 -0.194502 0.261464
3.63807 6.09720 7.19090 -0.023080 0.003404 0.142284
3.09940 5.82599 14.38837 0.021848 0.078944 0.252348
1.04515 8.74535 3.44062 -0.041599 0.054592 0.057386
0.79931 8.55019 10.86674 0.266405 -0.097800 -0.033821
3.44327 8.50887 5.35962 -0.016135 -0.033615 -0.003902
3.30564 8.19724 12.62001 -0.016992 0.038406 0.045146
6.02722 1.70194 9.06670 0.024604 -0.047444 -0.122197
8.41137 0.97806 7.22696 0.082927 -0.018222 0.001110
7.91680 1.18750 14.44324 -0.006743 0.005914 -0.006617
5.75312 3.60997 3.48643 0.037921 0.007345 0.118433
5.78579 4.15253 10.80634 -0.259191 0.819029 -0.200326
8.19149 3.40094 5.38287 0.032450 0.050410 0.006132
8.10340 3.44751 12.56165 0.001857 0.002553 -0.011275
6.09912 6.62892 9.02959 -0.064936 -0.064101 0.184868
8.47371 5.90592 7.15372 0.065079 0.034735 0.105441
7.95398 6.40739 15.29733 0.108335 0.102203 -0.050362
5.82431 8.48726 3.46446 0.026695 0.043937 0.116326
5.68854 9.02657 10.85883 0.315364 -0.645001 0.633602
8.28989 8.29991 5.31138 0.019626 0.013841 -0.021009
8.13185 8.34603 12.77253 0.013272 0.023341 -0.000756
9.39715 3.78882 15.24038 0.067455 0.012554 -0.114073
5.31350 2.09926 15.30652 -0.085601 -0.086193 -0.080908
6.13938 4.67060 16.87055 -2.294198 1.814141 1.325488
0.63546 0.18203 2.42785 0.030903 0.009309 0.032825
0.73207 0.31376 10.27931 -0.134130 0.024236 -0.128116
2.87554 2.37976 6.29488 0.002145 0.035240 -0.015806
3.00154 1.83764 12.95464 0.014488 -0.025916 -0.022410
1.44258 2.65182 2.52740 0.016323 0.031392 -0.038342
1.45982 2.72874 9.72879 -0.027196 -0.168207 -0.131428
4.01271 4.80434 6.28263 0.015666 -0.100443 -0.057089
3.44339 4.30326 13.95257 0.052952 0.107147 0.103985
4.47080 3.04400 4.31939 0.050821 -0.011817 -0.040836
4.30768 3.68722 11.26732 -0.457325 -0.659219 1.340102
2.10813 4.27747 4.56105 -0.055873 0.012880 -0.036281
1.86276 3.95395 12.05764 -0.009449 0.022995 -0.020030
2.54297 0.71836 8.35384 0.055738 -0.005153 -0.067015
1.46985 0.74045 14.91834 -0.000225 0.005568 0.032631
0.07447 1.44374 7.88135 -0.059603 0.015749 -0.080885
8.72937 2.25461 15.40258 -0.018606 0.049881 0.056796
0.43282 5.10407 2.57692 0.029217 0.009327 0.016854
0.62879 5.16990 10.11027 -0.215302 0.136182 -0.389267
2.94232 7.26556 6.29074 -0.011534 0.071523 -0.054982
3.64492 6.70367 13.11713 0.043931 -0.038615 0.003186
1.55355 7.46494 2.50534 0.011029 -0.020561 -0.034934
1.34154 7.61766 9.66182 -0.030452 0.097214 0.015957
4.04763 9.70253 6.29233 0.019711 -0.051620 -0.028878
3.62004 9.18689 13.87380 0.012691 0.003438 0.003857
4.58206 7.92083 4.35471 0.043626 0.010910 -0.017985
4.22387 8.51366 11.33720 0.443419 0.284833 -0.542037
2.21342 9.14452 4.50882 -0.039367 0.012497 -0.025698
1.75922 8.46067 12.17905 -0.023545 0.006553 -0.023618
2.63791 5.65983 8.40368 0.071793 0.029392 -0.112481
0.21787 6.29261 7.66720 -0.038744 0.051499 -0.099846
9.11650 5.32750 15.85321 0.012571 -0.044778 0.102538
5.37499 9.65934 2.45523 0.044719 -0.003023 0.000732
5.54627 0.81586 10.35004 0.097812 -0.040556 0.191663
7.90330 1.93310 6.01566 -0.024981 0.049261 -0.007649
7.60860 1.95111 13.01983 0.017685 -0.016607 0.004225
6.27660 2.34148 2.54339 -0.002725 0.010879 -0.038558
6.35765 3.19769 9.61702 0.069925 -0.073435 0.136309
8.50401 4.36893 6.64983 -0.010798 -0.114578 -0.095822
8.90472 4.19441 13.73831 -0.027353 -0.005090 -0.018196
9.43985 3.24281 4.36181 0.089420 -0.018782 -0.048823
9.16057 3.21527 11.41894 1.099255 -0.292340 -1.782139
6.91752 3.98328 4.56456 -0.081545 0.007180 -0.047545
6.81657 4.26064 12.06002 0.002091 0.013753 -0.015400
7.33201 0.98390 8.43668 -0.077275 0.024293 0.029743
6.51088 0.92937 15.26268 0.019060 -0.003638 0.030467
4.89063 1.84584 7.92346 0.040425 0.006879 0.030444
3.84931 1.43760 15.54327 -0.013567 -0.023557 0.025995
5.33828 4.79881 2.48351 0.018598 0.017795 -0.031856
5.66636 5.67604 10.26968 -0.163519 0.063461 -0.362573
7.98832 6.81285 5.89714 -0.032425 0.057251 -0.036172
8.02122 7.01007 13.74931 -0.014953 -0.010580 -0.025535
6.31671 7.20436 2.52549 0.008784 -0.001428 -0.038151
6.25662 8.12866 9.63391 0.002295 0.095395 -0.097657
8.60621 9.23844 6.60336 0.006804 -0.052025 -0.038825
8.62717 9.53475 13.90065 -0.006632 0.011999 0.002277
9.53717 8.16664 4.29089 0.091528 -0.013813 -0.028048
9.06503 8.10797 11.39279 -0.858914 0.193214 1.821446
7.01990 8.89665 4.49628 -0.089477 0.035855 -0.062360
6.69573 8.85727 12.17126 -0.001420 -0.005729 -0.019163
7.50172 6.09504 8.43550 -0.010531 -0.013181 -0.051396
6.58828 5.53694 15.54965 -0.315595 0.127292 -0.086454
5.00684 6.67406 7.83667 -0.024349 0.015864 -0.093917
3.89157 6.01265 15.81830 -0.638219 2.037476 1.789713
5.53761 3.23240 16.42897 -0.336220 -0.020415 -0.027403
5.31245 2.70863 13.78019 0.016599 0.051956 -0.017313
8.10293 7.62557 16.38397 0.013321 0.007066 0.024879
1.17815 3.55426 15.73824 0.001210 -0.002409 0.021726
1.55966 6.34503 14.56042 -0.097194 0.061992 -0.092462
7.40589 4.21060 17.73923 0.493111 -1.124316 0.761420
5.12120 5.61854 18.05217 1.116143 -1.149811 -2.886549
0.94317 1.12583 2.52410 -0.012081 -0.078512 -0.008107
1.88421 2.93589 1.71068 -0.002623 -0.019685 0.029383
0.87289 5.99837 2.57787 -0.007465 -0.034885 0.003467
1.98471 7.71363 1.67129 -0.009539 -0.011376 0.043234
5.71013 0.85173 2.54231 -0.006176 -0.054991 -0.020676
6.65283 2.60701 1.68821 -0.001237 -0.014220 0.029558
5.71277 5.72099 2.54868 0.005615 -0.013320 0.001710
6.70632 7.45709 1.67235 0.002078 -0.016638 0.036788
5.98042 2.27757 13.20325 0.024764 -0.016880 -0.013416
0.79209 0.18358 14.48552 0.008571 -0.003286 -0.003794
7.50578 8.38737 16.29448 -0.001872 0.005221 0.007018
1.41753 2.60284 15.75365 0.012224 -0.009378 -0.009599
1.03093 6.01778 15.31572 -0.022764 -0.007577 0.041885
8.11559 4.81026 17.93426 0.805873 0.757403 0.223081
5.40854 5.39616 18.93683 0.387742 -0.315397 0.909386
3.63177 6.76470 16.51536 0.744675 -2.320790 -2.200969
-----------------------------------------------------------------------------------
total drift: -0.009057 0.000568 -0.020390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0615738167 eV
energy without entropy= -846.1398068087 energy(sigma->0) = -846.08765148
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.116
4 0.627 0.982 0.503 2.112
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.102
7 0.608 0.931 0.473 2.012
8 0.620 0.983 0.518 2.120
9 0.619 0.978 0.513 2.110
10 0.630 0.983 0.498 2.111
11 0.626 0.983 0.505 2.114
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.101
14 0.628 1.000 0.528 2.157
15 0.620 0.983 0.518 2.121
16 0.618 0.983 0.522 2.123
17 0.621 0.952 0.475 2.048
18 0.628 0.982 0.501 2.111
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.134
23 0.620 0.988 0.524 2.133
24 0.618 0.937 0.461 2.016
25 0.629 0.982 0.500 2.111
26 0.615 0.966 0.502 2.083
27 0.617 0.980 0.518 2.116
28 0.599 0.891 0.432 1.922
29 0.622 0.948 0.465 2.035
30 0.627 0.978 0.497 2.101
31 0.618 0.930 0.452 2.000
32 1.238 2.982 0.009 4.230
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.229
35 1.235 2.975 0.006 4.215
36 1.238 2.975 0.010 4.223
37 1.234 3.001 0.006 4.240
38 1.233 2.997 0.005 4.235
39 1.236 2.993 0.006 4.235
40 1.235 2.993 0.006 4.233
41 1.234 2.976 0.005 4.215
42 1.234 2.994 0.005 4.233
43 1.236 3.004 0.006 4.246
44 1.235 2.992 0.006 4.233
45 1.238 2.969 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.979 0.009 4.227
49 1.232 2.999 0.005 4.236
50 1.235 2.989 0.006 4.229
51 1.239 2.986 0.006 4.232
52 1.238 2.974 0.010 4.221
53 1.233 3.003 0.005 4.241
54 1.233 2.994 0.005 4.232
55 1.241 2.985 0.007 4.232
56 1.235 2.994 0.006 4.235
57 1.232 3.006 0.005 4.244
58 1.234 2.995 0.005 4.234
59 1.234 2.995 0.005 4.234
60 1.236 2.990 0.006 4.232
61 1.233 3.003 0.005 4.242
62 1.242 2.950 0.006 4.198
63 1.239 2.977 0.009 4.226
64 1.235 2.992 0.006 4.232
65 1.234 2.999 0.006 4.238
66 1.243 2.988 0.007 4.238
67 1.238 2.974 0.010 4.222
68 1.236 2.989 0.006 4.231
69 1.233 3.003 0.005 4.242
70 1.242 2.997 0.007 4.246
71 1.230 3.010 0.005 4.244
72 1.233 3.022 0.006 4.260
73 1.233 2.999 0.005 4.236
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.241 2.951 0.007 4.199
77 1.231 3.006 0.005 4.242
78 1.242 2.971 0.007 4.221
79 1.239 2.978 0.009 4.226
80 1.234 3.001 0.006 4.240
81 1.235 2.996 0.006 4.237
82 1.228 2.965 0.004 4.197
83 1.238 2.974 0.010 4.222
84 1.233 2.998 0.006 4.238
85 1.232 3.001 0.005 4.238
86 1.234 2.949 0.005 4.188
87 1.229 3.015 0.004 4.248
88 1.237 2.958 0.006 4.201
89 1.233 2.999 0.005 4.237
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.239 2.970 0.006 4.216
93 1.231 3.008 0.005 4.243
94 1.243 2.906 0.008 4.157
95 1.229 3.004 0.005 4.238
96 1.247 2.977 0.011 4.235
97 1.243 2.955 0.011 4.208
98 1.247 2.953 0.011 4.212
99 1.243 2.953 0.010 4.207
100 1.243 2.989 0.011 4.243
101 1.254 2.873 0.011 4.137
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.159 0.006 0.000 0.166
116 0.161 0.006 0.000 0.168
117 0.129 0.004 0.000 0.133
--------------------------------------------------
tot 108.14 239.23 16.09 363.46
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1118.274
User time (sec): 848.653
System time (sec): 269.621
Elapsed time (sec): 1119.910
Maximum memory used (kb): 958676.
Average memory used (kb): N/A
Minor page faults: 405807
Major page faults: 0
Voluntary context switches: 45014