iterations/neb0_image09_iter2_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 19:49:53
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 94 1.63 99 1.63 51 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 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 0.657 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 0.834 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 1.63 96 1.64 76 1.67
31 0.632 0.478 0.720- 100 1.59 95 1.61 92 1.64 101 1.86
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 0.371 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 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.823 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 0.400 0.616 0.675- 117 1.09 10 1.63
95 0.568 0.332 0.701- 30 1.61 31 1.61
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 0.621- 114 0.98 10 1.63
100 0.760 0.432 0.757- 115 0.94 31 1.59
101 0.526 0.576 0.772- 116 0.92 31 1.86
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 0.493 0.765- 100 0.94
116 0.555 0.554 0.808- 101 0.92
117 0.372 0.696 0.705- 94 1.09
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
0.304390980 0.089527340 0.609454420
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340242570 0.350645290 0.537163520
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318136280 0.597885810 0.614118400
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339196520 0.841248180 0.538640110
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812447330 0.121875510 0.616509260
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831539590 0.353804120 0.536189860
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.816176360 0.657482340 0.652988310
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834475230 0.856502050 0.545184880
0.964293990 0.388819140 0.650556680
0.545382480 0.215494930 0.653417020
0.631765940 0.478003100 0.719918530
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.308059420 0.188625300 0.552957880
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353318500 0.441625420 0.595561100
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191139740 0.405746890 0.514705330
0.260968990 0.073721060 0.356579720
0.150848010 0.076028640 0.636768160
0.007642540 0.148162020 0.336411780
0.895848860 0.231362260 0.657430720
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374009420 0.687937210 0.559897540
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371470800 0.942801400 0.592206540
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180541960 0.868285590 0.519874820
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935658070 0.546815430 0.676648800
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780790730 0.200241960 0.555741930
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.913808000 0.430473480 0.586420810
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699518670 0.437241520 0.514786180
0.752439570 0.100971920 0.360115750
0.668160950 0.095357110 0.651475370
0.501895550 0.189427200 0.338209490
0.395008130 0.147500730 0.663449720
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823099560 0.719417800 0.586896530
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885353930 0.978490750 0.593342310
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687117600 0.908985030 0.519536010
0.769855280 0.625497020 0.360065400
0.676315600 0.568111160 0.663824460
0.513820880 0.684917630 0.334504850
0.399663000 0.615760760 0.674622810
0.568467590 0.331752740 0.701327120
0.545178280 0.278016020 0.588227830
0.831567250 0.782599720 0.699344420
0.120924410 0.364737640 0.671762640
0.160051970 0.651179530 0.621486140
0.760398920 0.432456320 0.756999020
0.525969020 0.576469440 0.771547520
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
0.613722360 0.233786330 0.563601870
0.081270670 0.018871260 0.618300720
0.770295620 0.860765560 0.695527850
0.145442010 0.267104560 0.672422330
0.105676820 0.617595580 0.653695260
0.832753490 0.492889320 0.765411460
0.554928800 0.553821300 0.807668840
0.372423160 0.695682580 0.705322360
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
0.30439098 0.08952734 0.60945442
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34024257 0.35064529 0.53716352
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31813628 0.59788581 0.61411840
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33919652 0.84124818 0.53864011
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81244733 0.12187551 0.61650926
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83153959 0.35380412 0.53618986
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81617636 0.65748234 0.65298831
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83447523 0.85650205 0.54518488
0.96429399 0.38881914 0.65055668
0.54538248 0.21549493 0.65341702
0.63176594 0.47800310 0.71991853
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30805942 0.18862530 0.55295788
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35331850 0.44162542 0.59556110
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19113974 0.40574689 0.51470533
0.26096899 0.07372106 0.35657972
0.15084801 0.07602864 0.63676816
0.00764254 0.14816202 0.33641178
0.89584886 0.23136226 0.65743072
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37400942 0.68793721 0.55989754
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37147080 0.94280140 0.59220654
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18054196 0.86828559 0.51987482
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93565807 0.54681543 0.67664880
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78079073 0.20024196 0.55574193
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91380800 0.43047348 0.58642081
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69951867 0.43724152 0.51478618
0.75243957 0.10097192 0.36011575
0.66816095 0.09535711 0.65147537
0.50189555 0.18942720 0.33820949
0.39500813 0.14750073 0.66344972
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82309956 0.71941780 0.58689653
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88535393 0.97849075 0.59334231
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68711760 0.90898503 0.51953601
0.76985528 0.62549702 0.36006540
0.67631560 0.56811116 0.66382446
0.51382088 0.68491763 0.33450485
0.39966300 0.61576076 0.67462281
0.56846759 0.33175274 0.70132712
0.54517828 0.27801602 0.58822783
0.83156725 0.78259972 0.69934442
0.12092441 0.36473764 0.67176264
0.16005197 0.65117953 0.62148614
0.76039892 0.43245632 0.75699902
0.52596902 0.57646944 0.77154752
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
0.61372236 0.23378633 0.56360187
0.08127067 0.01887126 0.61830072
0.77029562 0.86076556 0.69552785
0.14544201 0.26710456 0.67242233
0.10567682 0.61759558 0.65369526
0.83275349 0.49288932 0.76541146
0.55492880 0.55382130 0.80766884
0.37242316 0.69568258 0.70532236
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96608311 0.87238305 14.27810313
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31543248 3.41679991 12.58449505
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10002172 5.82599066 14.38736936
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30523943 8.19739147 12.61908813
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91674677 1.18759397 14.44338166
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10278786 3.44758056 12.56168446
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95308363 6.40671832 15.29800117
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13139367 8.34603006 12.77241691
9.39638921 3.78877812 15.24103372
5.31438141 2.09985156 15.30804485
6.15612948 4.65781517 16.86602095
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
3.00182957 1.83802528 12.95452027
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44284853 4.30333941 13.95261487
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86252679 3.95372754 12.05835177
2.54296535 0.71836160 8.35383557
1.46991128 0.74084740 14.91800069
0.07447136 1.44373813 7.88134753
8.72943796 2.25446790 15.40207653
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64446747 6.70348031 13.11710040
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.61973035 9.18695854 13.87402531
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75925863 8.46085264 12.17946092
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11735164 5.32834453 15.85231156
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60827473 1.95122174 13.01974410
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90443757 4.19467134 13.73847908
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81633377 4.26062129 12.06024589
7.33201195 0.98390270 8.43667655
6.51077411 0.92919019 15.26255650
4.89063085 1.84583925 7.92346370
3.84908562 1.43729431 15.54308774
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02054550 7.01023726 13.74962410
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62717201 9.53472699 13.90063377
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69549377 8.85744101 12.17152339
7.50171620 6.09504312 8.43549697
6.59023563 5.53585694 15.55186703
5.00683508 6.67405656 7.83667258
3.89444416 6.00016989 15.80484731
5.53933011 3.23270486 16.43046734
5.31239162 2.70907706 13.78081337
8.10305739 7.62590210 16.38401728
1.17832615 3.55412028 15.73784017
1.55959761 6.34530172 14.55997841
7.40957040 4.21399277 17.73473080
5.12521044 5.61730269 18.07556840
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
5.98030707 2.27808881 13.20388426
0.79192742 0.18388760 14.48535141
7.50600702 8.38757506 16.29460390
1.41723349 2.60275231 15.75329517
1.02974875 6.01804896 15.31456337
8.11461649 4.80287126 17.93181475
5.40740380 5.39661197 18.92180713
3.62901045 6.77895368 16.52406655
--------------------------------------------------------------------------------------------------------
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) : 0.4235347E+04 (-0.2386207E+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 = 46180.88073879
-Hartree energ DENC = -76288.30305723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.74340105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01007053
eigenvalues EBANDS = -1930.04448325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.34658629 eV
energy without entropy = 4235.33651576 energy(sigma->0) = 4235.34322945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661388E+04 (-0.4560985E+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 = 46180.88073879
-Hartree energ DENC = -76288.30305723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.74340105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00875890
eigenvalues EBANDS = -6591.43089886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.04114095 eV
energy without entropy = -426.04989985 energy(sigma->0) = -426.04406058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5160707E+03 (-0.5138293E+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 = 46180.88073879
-Hartree energ DENC = -76288.30305723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.74340105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01622225
eigenvalues EBANDS = -7107.50901832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.11179706 eV
energy without entropy = -942.12801931 energy(sigma->0) = -942.11720448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238201E+02 (-0.1233678E+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 = 46180.88073879
-Hartree energ DENC = -76288.30305723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.74340105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01602375
eigenvalues EBANDS = -7119.89083379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.49381103 eV
energy without entropy = -954.50983478 energy(sigma->0) = -954.49915228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4087978E+00 (-0.4082735E+00)
number of electron 560.0000435 magnetization
augmentation part 51.8809133 magnetization
Broyden mixing:
rms(total) = 0.81269E+01 rms(broyden)= 0.81213E+01
rms(prec ) = 0.84393E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -76288.30305723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.74340105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01590369
eigenvalues EBANDS = -7120.29951155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.90260885 eV
energy without entropy = -954.91851253 energy(sigma->0) = -954.90791007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082110E+03 (-0.4712750E+02)
number of electron 560.0000366 magnetization
augmentation part 42.2217033 magnetization
Broyden mixing:
rms(total) = 0.37688E+01 rms(broyden)= 0.37665E+01
rms(prec ) = 0.38018E+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 = 46180.88073879
-Hartree energ DENC = -77604.37338732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.63621478
PAW double counting = 45898.62787006 -45501.99411974
entropy T*S EENTRO = 0.01169044
eigenvalues EBANDS = -5756.19782200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69164400 eV
energy without entropy = -846.70333444 energy(sigma->0) = -846.69554081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4927507E+00 (-0.1446360E+01)
number of electron 560.0000364 magnetization
augmentation part 41.5451869 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.2759 1.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -77819.92104884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.67921636
PAW double counting = 65544.86006626 -65147.88169226
entropy T*S EENTRO = 0.01179654
eigenvalues EBANDS = -5551.54514115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19889331 eV
energy without entropy = -846.21068985 energy(sigma->0) = -846.20282549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3660401E+00 (-0.9540274E-01)
number of electron 560.0000367 magnetization
augmentation part 41.7575921 magnetization
Broyden mixing:
rms(total) = 0.59863E+00 rms(broyden)= 0.59861E+00
rms(prec ) = 0.61683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
1.0856 1.0856 2.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -77925.48585522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.62748007
PAW double counting = 75528.15115740 -75131.22459733
entropy T*S EENTRO = 0.01337679
eigenvalues EBANDS = -5449.51232468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83285318 eV
energy without entropy = -845.84622998 energy(sigma->0) = -845.83731211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7815259E-01 (-0.4294571E-01)
number of electron 560.0000366 magnetization
augmentation part 41.6829125 magnetization
Broyden mixing:
rms(total) = 0.87907E-01 rms(broyden)= 0.87858E-01
rms(prec ) = 0.10131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
2.5190 1.3793 1.0334 1.0334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78062.03770958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56765975
PAW double counting = 83451.36042648 -83055.00186379
entropy T*S EENTRO = 0.01466421
eigenvalues EBANDS = -5318.25578744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75470059 eV
energy without entropy = -845.76936481 energy(sigma->0) = -845.75958866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6837873E-02 (-0.6724532E-02)
number of electron 560.0000366 magnetization
augmentation part 41.6433634 magnetization
Broyden mixing:
rms(total) = 0.60081E-01 rms(broyden)= 0.60036E-01
rms(prec ) = 0.72223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
2.5503 1.6204 1.0200 1.0200 0.6848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78089.51511219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09385086
PAW double counting = 82984.19235958 -82587.79313283
entropy T*S EENTRO = 0.01930176
eigenvalues EBANDS = -5291.34303969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74786272 eV
energy without entropy = -845.76716448 energy(sigma->0) = -845.75429664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1070029E-01 (-0.9052992E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6558452 magnetization
Broyden mixing:
rms(total) = 0.46771E-01 rms(broyden)= 0.46649E-01
rms(prec ) = 0.60517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
2.5435 1.6534 1.0112 1.0112 0.7754 0.7754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78104.96293007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22167844
PAW double counting = 82778.17124916 -82381.68793523
entropy T*S EENTRO = 0.02859349
eigenvalues EBANDS = -5276.10572801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73716243 eV
energy without entropy = -845.76575592 energy(sigma->0) = -845.74669359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.5262426E-02 (-0.9044284E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6554535 magnetization
Broyden mixing:
rms(total) = 0.53783E-01 rms(broyden)= 0.53451E-01
rms(prec ) = 0.62876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
2.5243 2.1935 1.0335 1.0335 0.9608 0.9608 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78113.56153933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26850844
PAW double counting = 82683.65363578 -82287.15078500
entropy T*S EENTRO = 0.03267394
eigenvalues EBANDS = -5267.57230362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73190000 eV
energy without entropy = -845.76457395 energy(sigma->0) = -845.74279132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5642694E-02 (-0.4823087E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6555322 magnetization
Broyden mixing:
rms(total) = 0.59717E-01 rms(broyden)= 0.59632E-01
rms(prec ) = 0.67666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
2.5133 2.5133 1.0834 1.0834 0.9490 0.9490 0.4890 0.4890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78131.31978662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39307610
PAW double counting = 82463.52745285 -82066.97200838
entropy T*S EENTRO = 0.03710125
eigenvalues EBANDS = -5249.99000229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72625731 eV
energy without entropy = -845.76335856 energy(sigma->0) = -845.73862439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.5098584E-02 (-0.7259488E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6589751 magnetization
Broyden mixing:
rms(total) = 0.22483E-01 rms(broyden)= 0.22209E-01
rms(prec ) = 0.30027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
2.6287 2.5491 1.1204 1.1204 0.9530 0.7924 0.5949 0.5949 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78143.70310022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44965150
PAW double counting = 82402.53970039 -82005.95717969
entropy T*S EENTRO = 0.04199808
eigenvalues EBANDS = -5237.69013856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72115873 eV
energy without entropy = -845.76315680 energy(sigma->0) = -845.73515809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.9587584E-03 (-0.3321069E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6598881 magnetization
Broyden mixing:
rms(total) = 0.21721E-01 rms(broyden)= 0.21641E-01
rms(prec ) = 0.29694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1451
2.6971 2.5331 0.5362 1.1254 1.1254 0.9574 0.7224 0.7224 0.6014 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78151.74912293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47849135
PAW double counting = 82392.61950221 -81996.02598353
entropy T*S EENTRO = 0.04970279
eigenvalues EBANDS = -5229.69069964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72019997 eV
energy without entropy = -845.76990276 energy(sigma->0) = -845.73676756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.7484936E-03 (-0.1325011E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6598003 magnetization
Broyden mixing:
rms(total) = 0.20719E-01 rms(broyden)= 0.20715E-01
rms(prec ) = 0.28372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
2.7057 2.5460 0.9641 1.1146 1.1146 0.9182 0.9182 0.6285 0.6285 0.4067
0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78150.72220242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47811526
PAW double counting = 82380.99394308 -81984.39894570
entropy T*S EENTRO = 0.04622392
eigenvalues EBANDS = -5230.71599238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72094846 eV
energy without entropy = -845.76717238 energy(sigma->0) = -845.73635644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) :-0.5120480E-03 (-0.5001933E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6591236 magnetization
Broyden mixing:
rms(total) = 0.18822E-01 rms(broyden)= 0.18814E-01
rms(prec ) = 0.26292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
1.6819 2.8744 2.5084 1.3640 0.9584 0.9584 1.0371 1.0371 0.7300 0.7300
0.4664 0.4664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78150.85110465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48307265
PAW double counting = 82384.33080858 -81987.73478422
entropy T*S EENTRO = 0.04329890
eigenvalues EBANDS = -5230.59066155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72146051 eV
energy without entropy = -845.76475941 energy(sigma->0) = -845.73589348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) :-0.2984440E-02 (-0.3265257E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6581549 magnetization
Broyden mixing:
rms(total) = 0.16274E-01 rms(broyden)= 0.16182E-01
rms(prec ) = 0.20494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
2.0034 3.1770 2.5133 1.7606 1.1194 1.1194 1.0096 1.0096 0.9612 0.7018
0.7018 0.4543 0.4543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78158.93875113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51537445
PAW double counting = 82448.78936520 -82052.17724400
entropy T*S EENTRO = 0.03406238
eigenvalues EBANDS = -5222.54516163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72444495 eV
energy without entropy = -845.75850733 energy(sigma->0) = -845.73579908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) :-0.5261621E-02 (-0.7985664E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6568218 magnetization
Broyden mixing:
rms(total) = 0.23388E-01 rms(broyden)= 0.23343E-01
rms(prec ) = 0.25755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
3.5235 2.1899 2.5183 2.0683 1.1445 1.1445 1.0545 1.0545 0.9404 0.7561
0.7561 0.4545 0.4545 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78166.56711863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54416211
PAW double counting = 82500.42421228 -82103.80521391
entropy T*S EENTRO = 0.02798215
eigenvalues EBANDS = -5214.95164035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72970657 eV
energy without entropy = -845.75768872 energy(sigma->0) = -845.73903395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) :-0.5506980E-02 (-0.4534461E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6568797 magnetization
Broyden mixing:
rms(total) = 0.32951E-01 rms(broyden)= 0.32932E-01
rms(prec ) = 0.35857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
3.4848 2.3374 2.5265 1.9872 1.1839 1.1839 1.0603 1.0603 0.9720 0.7455
0.7455 0.4568 0.4568 0.5410 0.5410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78168.50411479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55066339
PAW double counting = 82519.83650119 -82123.21690186
entropy T*S EENTRO = 0.02537640
eigenvalues EBANDS = -5213.02464766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73521355 eV
energy without entropy = -845.76058995 energy(sigma->0) = -845.74367235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2341981E-02 (-0.6343716E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6566592 magnetization
Broyden mixing:
rms(total) = 0.43653E-01 rms(broyden)= 0.43651E-01
rms(prec ) = 0.46963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
3.4721 2.3243 2.5186 1.9592 1.1925 1.1925 1.0591 1.0591 0.9645 0.7409
0.7409 0.6182 0.6182 0.4560 0.4560 0.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78167.80768678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55075175
PAW double counting = 82522.57933722 -82125.95922214
entropy T*S EENTRO = 0.02502230
eigenvalues EBANDS = -5213.72366766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73755553 eV
energy without entropy = -845.76257783 energy(sigma->0) = -845.74589630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1950585E-03 (-0.5213908E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6568184 magnetization
Broyden mixing:
rms(total) = 0.45366E-01 rms(broyden)= 0.45366E-01
rms(prec ) = 0.48600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
3.4744 2.3171 2.5199 1.9553 1.1960 1.1960 1.0582 1.0582 0.9652 0.7448
0.7448 0.6140 0.6140 0.4562 0.4562 0.1854 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78167.93934985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55137852
PAW double counting = 82521.96239746 -82125.34354561
entropy T*S EENTRO = 0.02500559
eigenvalues EBANDS = -5213.59154647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73775059 eV
energy without entropy = -845.76275618 energy(sigma->0) = -845.74608579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.2897686E-03 (-0.1918465E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6570319 magnetization
Broyden mixing:
rms(total) = 0.44559E-01 rms(broyden)= 0.44559E-01
rms(prec ) = 0.47714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
3.9760 2.5473 1.4725 1.4725 1.8270 1.8270 1.1029 1.1029 1.1228 1.0681
0.7294 0.7294 0.8579 0.8579 0.7041 0.7041 0.4551 0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78168.44587459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55117573
PAW double counting = 82517.22209496 -82120.60574103
entropy T*S EENTRO = 0.02511121
eigenvalues EBANDS = -5213.08213688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73746082 eV
energy without entropy = -845.76257203 energy(sigma->0) = -845.74583123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) : 0.5047407E-02 (-0.1240325E-02)
number of electron 560.0000367 magnetization
augmentation part 41.6588627 magnetization
Broyden mixing:
rms(total) = 0.35495E-01 rms(broyden)= 0.35459E-01
rms(prec ) = 0.37858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
4.1554 1.4925 1.4925 2.5325 2.2860 1.1488 1.1488 1.1418 1.1418 0.9259
0.9359 0.9359 0.7035 0.7035 0.7085 0.7085 0.4559 0.4559 0.4181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78177.35754474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56778308
PAW double counting = 82471.60119010 -82075.01415901
entropy T*S EENTRO = 0.03528265
eigenvalues EBANDS = -5204.16287529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73241342 eV
energy without entropy = -845.76769607 energy(sigma->0) = -845.74417430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2397063E-03 (-0.1209340E-02)
number of electron 560.0000367 magnetization
augmentation part 41.6562740 magnetization
Broyden mixing:
rms(total) = 0.32752E-01 rms(broyden)= 0.32718E-01
rms(prec ) = 0.35077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
4.4089 2.5665 2.4226 1.5212 1.5212 1.1059 1.1059 1.0365 1.0365 0.8813
0.8813 0.9214 0.7960 0.7960 0.6222 0.6222 0.4550 0.4550 0.6088 0.6088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78180.58836532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57635904
PAW double counting = 82491.46141304 -82094.87419805
entropy T*S EENTRO = 0.04058208
eigenvalues EBANDS = -5200.94635369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73265312 eV
energy without entropy = -845.77323520 energy(sigma->0) = -845.74618048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4403986E-03 (-0.1147985E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6570230 magnetization
Broyden mixing:
rms(total) = 0.32747E-01 rms(broyden)= 0.32738E-01
rms(prec ) = 0.35450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
4.7175 1.5476 1.5476 2.5789 2.4660 0.9822 0.9822 1.0045 1.0045 1.1073
1.1073 0.9559 0.9559 0.8855 0.7044 0.7044 0.7031 0.7031 0.4552 0.4552
0.4258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78181.87799717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57361326
PAW double counting = 82495.63508625 -82099.04562296
entropy T*S EENTRO = 0.04305932
eigenvalues EBANDS = -5199.65826119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73221272 eV
energy without entropy = -845.77527204 energy(sigma->0) = -845.74656583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.1843629E-02 (-0.6976891E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6573563 magnetization
Broyden mixing:
rms(total) = 0.35206E-01 rms(broyden)= 0.35193E-01
rms(prec ) = 0.38080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
4.7160 1.5503 1.5503 2.5773 2.4703 1.0048 1.0048 1.0025 1.0025 1.1115
1.1115 0.9670 0.9670 0.8888 0.6960 0.6960 0.7036 0.7036 0.4552 0.4552
0.4045 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78184.58226884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57521701
PAW double counting = 82492.97670954 -82096.39024820
entropy T*S EENTRO = 0.04919364
eigenvalues EBANDS = -5196.95688202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73036909 eV
energy without entropy = -845.77956274 energy(sigma->0) = -845.74676697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.9079971E-03 (-0.1056826E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6571223 magnetization
Broyden mixing:
rms(total) = 0.31455E-01 rms(broyden)= 0.31447E-01
rms(prec ) = 0.33723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
4.7117 1.5501 1.5501 2.5808 2.4654 0.9993 0.9993 0.9993 0.9993 1.1116
1.1116 0.9640 0.9640 0.8874 0.6928 0.6928 0.7057 0.7057 0.4552 0.4552
0.4177 0.1336 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78185.55934098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57582191
PAW double counting = 82492.00610685 -82095.42081980
entropy T*S EENTRO = 0.05198174
eigenvalues EBANDS = -5195.98112059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72946110 eV
energy without entropy = -845.78144284 energy(sigma->0) = -845.74678834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.8814127E-04 (-0.3839804E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6570118 magnetization
Broyden mixing:
rms(total) = 0.29380E-01 rms(broyden)= 0.29379E-01
rms(prec ) = 0.31766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
4.7843 2.5576 2.5035 1.5466 1.5466 1.0078 1.0078 0.9933 0.9933 1.1005
1.1005 0.9917 0.9917 0.8529 0.6983 0.6983 0.6964 0.6964 0.4582 0.4582
0.4551 0.4551 0.3934 0.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78185.43544441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57577362
PAW double counting = 82491.16747438 -82094.58192002
entropy T*S EENTRO = 0.05202254
eigenvalues EBANDS = -5196.10536512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72954924 eV
energy without entropy = -845.78157177 energy(sigma->0) = -845.74689008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.5799405E-03 (-0.1817898E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6569994 magnetization
Broyden mixing:
rms(total) = 0.31408E-01 rms(broyden)= 0.31405E-01
rms(prec ) = 0.34154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
4.8467 2.5314 2.5314 1.5565 1.5565 0.8228 0.8228 1.1346 1.1346 1.1373
1.1373 1.0853 1.0853 0.9813 0.9813 0.8556 0.7899 0.7899 0.7242 0.7242
0.5172 0.5172 0.4554 0.4554 0.4965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78184.93431073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57530412
PAW double counting = 82495.18468634 -82098.59773965
entropy T*S EENTRO = 0.05078342
eigenvalues EBANDS = -5196.60676245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73012918 eV
energy without entropy = -845.78091260 energy(sigma->0) = -845.74705699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4074
total energy-change (2. order) :-0.1035579E-02 (-0.4912597E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6567962 magnetization
Broyden mixing:
rms(total) = 0.36320E-01 rms(broyden)= 0.36315E-01
rms(prec ) = 0.39662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
4.9674 2.5414 2.5414 1.5554 1.5554 1.6620 1.6620 0.8456 0.8456 1.0187
1.0187 1.0716 1.0716 1.0101 1.0101 0.8463 0.7366 0.7366 0.7399 0.7399
0.5622 0.5622 0.4554 0.4554 0.4925 0.4925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78184.67437127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57721793
PAW double counting = 82504.20910720 -82107.62023397
entropy T*S EENTRO = 0.05107486
eigenvalues EBANDS = -5196.87186930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73116476 eV
energy without entropy = -845.78223962 energy(sigma->0) = -845.74818971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5932777E-03 (-0.1555813E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6571390 magnetization
Broyden mixing:
rms(total) = 0.41876E-01 rms(broyden)= 0.41870E-01
rms(prec ) = 0.45799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
4.9680 2.5455 2.5455 1.5557 1.5557 1.6642 1.6642 0.8521 0.8521 1.0087
1.0087 1.0725 1.0725 1.0079 1.0079 0.8497 0.7270 0.7270 0.7334 0.7334
0.5670 0.5670 0.4555 0.4555 0.4713 0.4713 0.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78185.40439699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57866695
PAW double counting = 82511.67236485 -82115.08204173
entropy T*S EENTRO = 0.05631373
eigenvalues EBANDS = -5196.14938807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73057148 eV
energy without entropy = -845.78688521 energy(sigma->0) = -845.74934272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2304250E-03 (-0.4427837E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6572221 magnetization
Broyden mixing:
rms(total) = 0.40867E-01 rms(broyden)= 0.40867E-01
rms(prec ) = 0.44643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
5.0324 2.5423 2.5423 1.5543 1.5543 1.5128 1.5128 0.8146 0.8146 1.1057
1.1057 0.6284 1.0695 1.0695 0.9649 0.9649 0.8476 0.7949 0.7949 0.7389
0.7389 0.5800 0.5800 0.4551 0.4551 0.4598 0.4443 0.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78185.42900283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57788582
PAW double counting = 82511.19040174 -82114.59881984
entropy T*S EENTRO = 0.05522548
eigenvalues EBANDS = -5196.12440204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73080190 eV
energy without entropy = -845.78602738 energy(sigma->0) = -845.74921040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.7676782E-03 ( 0.9285030E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6571432 magnetization
Broyden mixing:
rms(total) = 0.38533E-01 rms(broyden)= 0.38532E-01
rms(prec ) = 0.41866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
5.3296 2.0228 2.5702 2.5702 1.5619 1.5619 1.5284 1.5284 1.2747 1.2747
0.7954 0.7954 1.0705 1.0705 0.8747 0.8747 0.8977 0.8977 0.8040 0.6932
0.6932 0.6334 0.6334 0.4553 0.4553 0.5085 0.5085 0.5148 0.5148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78185.44402571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57739070
PAW double counting = 82505.65487635 -82109.06303238
entropy T*S EENTRO = 0.05171369
eigenvalues EBANDS = -5196.10640203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73156958 eV
energy without entropy = -845.78328328 energy(sigma->0) = -845.74880748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4668
total energy-change (2. order) : 0.5238430E-03 (-0.1056947E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6572658 magnetization
Broyden mixing:
rms(total) = 0.29329E-01 rms(broyden)= 0.29320E-01
rms(prec ) = 0.31699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
5.8259 3.2211 2.7101 2.5474 1.5664 1.5664 1.5445 1.5445 1.2145 1.2145
0.7958 0.7958 1.1035 1.1035 0.8151 0.8151 0.9589 0.8565 0.8565 0.8284
0.8284 0.7077 0.7077 0.5546 0.5546 0.4553 0.4553 0.5179 0.4979 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.06818778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57357138
PAW double counting = 82495.18809487 -82098.59382250
entropy T*S EENTRO = 0.05025567
eigenvalues EBANDS = -5194.47886715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73104574 eV
energy without entropy = -845.78130141 energy(sigma->0) = -845.74779763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.3250957E-03 (-0.2854202E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6561560 magnetization
Broyden mixing:
rms(total) = 0.16958E-01 rms(broyden)= 0.16880E-01
rms(prec ) = 0.18423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
5.9915 3.5196 2.8961 2.5068 1.5621 1.5621 1.5132 1.5132 1.1913 1.1913
0.7999 0.7999 1.1235 1.1235 0.9355 0.9355 0.9071 0.7425 0.7425 0.7433
0.7433 0.7306 0.7306 0.5552 0.5552 0.5674 0.5674 0.4553 0.4553 0.4860
0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.66276208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57363256
PAW double counting = 82487.24566479 -82090.64867018
entropy T*S EENTRO = 0.04868073
eigenvalues EBANDS = -5192.88582642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73137084 eV
energy without entropy = -845.78005156 energy(sigma->0) = -845.74759774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.6930616E-03 (-0.1414084E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6566204 magnetization
Broyden mixing:
rms(total) = 0.18897E-01 rms(broyden)= 0.18881E-01
rms(prec ) = 0.20827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
5.9818 3.4531 2.8872 2.5071 1.5623 1.5623 1.5211 1.5211 1.1893 1.1893
0.7996 0.7996 1.1201 1.1201 0.7611 0.7611 0.9355 0.9355 0.9079 0.7379
0.7379 0.7312 0.7312 0.5537 0.5537 0.5672 0.5672 0.4552 0.4552 0.4852
0.4852 0.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.99630006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57197672
PAW double counting = 82486.45570714 -82089.85891637
entropy T*S EENTRO = 0.04721676
eigenvalues EBANDS = -5193.54965786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73206390 eV
energy without entropy = -845.77928065 energy(sigma->0) = -845.74780282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1165113E-03 (-0.3267737E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6565568 magnetization
Broyden mixing:
rms(total) = 0.20288E-01 rms(broyden)= 0.20288E-01
rms(prec ) = 0.22232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
5.9806 3.4468 2.8867 2.5072 1.5623 1.5623 1.5219 1.5219 1.1894 1.1894
0.7995 0.7995 1.1198 1.1198 0.7620 0.7620 0.9351 0.9351 0.9083 0.7380
0.7380 0.7313 0.7313 0.5536 0.5536 0.5675 0.5675 0.4552 0.4552 0.4849
0.4849 0.0844 0.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.04010864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57188119
PAW double counting = 82485.53697645 -82088.94026735
entropy T*S EENTRO = 0.04698005
eigenvalues EBANDS = -5193.50555190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73218041 eV
energy without entropy = -845.77916046 energy(sigma->0) = -845.74784043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.6797908E-04 (-0.1979411E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6565923 magnetization
Broyden mixing:
rms(total) = 0.20343E-01 rms(broyden)= 0.20343E-01
rms(prec ) = 0.22330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
5.9841 3.2294 2.8924 2.5024 1.5640 1.5640 1.4990 1.4990 1.1987 1.1987
0.7979 0.7979 0.5137 1.1374 1.1374 0.7820 0.7820 0.9290 0.9290 0.9251
0.7225 0.7225 0.7304 0.7304 0.5501 0.5501 0.5576 0.5576 0.4552 0.4552
0.4811 0.4811 0.2369 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.01681930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57174999
PAW double counting = 82485.17545287 -82088.57859983
entropy T*S EENTRO = 0.04680848
eigenvalues EBANDS = -5193.52875038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73224839 eV
energy without entropy = -845.77905687 energy(sigma->0) = -845.74785121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.2221062E-03 (-0.9311701E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6566023 magnetization
Broyden mixing:
rms(total) = 0.20531E-01 rms(broyden)= 0.20530E-01
rms(prec ) = 0.22426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
5.9802 3.1671 2.8917 2.5027 1.5645 1.5645 1.4999 1.4999 1.1989 1.1989
0.7977 0.7977 0.6200 1.1366 1.1366 0.9296 0.9296 0.9227 0.7814 0.7814
0.7238 0.7238 0.7308 0.7308 0.5497 0.5497 0.5581 0.5581 0.4552 0.4552
0.4822 0.4822 0.1139 0.2573 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.07302343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57199364
PAW double counting = 82485.92650078 -82089.33016470
entropy T*S EENTRO = 0.04740457
eigenvalues EBANDS = -5193.47264691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73202628 eV
energy without entropy = -845.77943085 energy(sigma->0) = -845.74782780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.1598290E-04 (-0.1457556E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6565882 magnetization
Broyden mixing:
rms(total) = 0.20524E-01 rms(broyden)= 0.20524E-01
rms(prec ) = 0.22399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
6.0617 3.5494 2.9130 2.4985 1.5608 1.5608 1.5252 1.1983 1.1983 0.7985
0.7985 1.2774 1.1909 1.1909 0.6389 0.6389 0.9378 0.9336 0.9336 0.7811
0.7811 0.7018 0.7018 0.7300 0.7300 0.5528 0.5528 0.5637 0.5637 0.4552
0.4552 0.4843 0.4843 0.1740 0.3067 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.06929250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57203280
PAW double counting = 82486.00735157 -82089.41105111
entropy T*S EENTRO = 0.04745952
eigenvalues EBANDS = -5193.47642035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73201030 eV
energy without entropy = -845.77946982 energy(sigma->0) = -845.74783014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2277804E-03 ( 0.5942014E-08)
number of electron 560.0000367 magnetization
augmentation part 41.6565873 magnetization
Broyden mixing:
rms(total) = 0.20759E-01 rms(broyden)= 0.20758E-01
rms(prec ) = 0.22716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
6.2965 2.9591 2.5040 2.5040 2.4611 1.5544 1.5544 1.5705 1.5705 1.1247
1.1247 1.1414 1.1414 0.7941 0.7941 1.1114 1.1114 0.8822 0.8822 0.9897
0.9446 0.9446 0.7215 0.7215 0.5640 0.5640 0.5742 0.5742 0.6309 0.5729
0.5729 0.4553 0.4553 0.4892 0.4892 0.1815 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.03533039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57190528
PAW double counting = 82485.04571342 -82088.44939095
entropy T*S EENTRO = 0.04689233
eigenvalues EBANDS = -5193.50993755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73223808 eV
energy without entropy = -845.77913041 energy(sigma->0) = -845.74786885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.9254596E-03 (-0.1534527E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6567519 magnetization
Broyden mixing:
rms(total) = 0.22794E-01 rms(broyden)= 0.22787E-01
rms(prec ) = 0.25413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
6.3523 2.7700 2.7700 2.9389 1.5541 1.5541 2.4510 1.5069 1.5069 1.2139
1.2139 1.5115 0.7935 0.7935 1.2720 1.2720 1.2044 0.8766 0.8766 1.0264
0.9239 0.9239 0.5534 0.5534 0.6945 0.6945 0.6802 0.6802 0.5751 0.5751
0.5550 0.5550 0.4553 0.4553 0.4872 0.4872 0.1785 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.49862213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57289143
PAW double counting = 82492.36743755 -82095.76797886
entropy T*S EENTRO = 0.05085409
eigenvalues EBANDS = -5194.05380447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73131262 eV
energy without entropy = -845.78216671 energy(sigma->0) = -845.74826398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) : 0.2674224E-02 ( 0.8928021E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6566392 magnetization
Broyden mixing:
rms(total) = 0.27185E-01 rms(broyden)= 0.27146E-01
rms(prec ) = 0.31939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
6.3291 2.7936 2.7936 2.9375 1.5541 1.5541 2.4487 1.5574 1.5574 1.2012
1.2012 1.5170 0.7934 0.7934 1.2650 1.2650 1.1971 0.8717 0.8717 1.0262
0.9312 0.9312 0.5532 0.5532 0.6911 0.6911 0.6688 0.6688 0.5761 0.5761
0.5561 0.5561 0.4553 0.4553 0.4851 0.4851 0.0583 0.1783 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.74159901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57751274
PAW double counting = 82492.65217775 -82096.05430303
entropy T*S EENTRO = 0.06363254
eigenvalues EBANDS = -5193.82396916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72863839 eV
energy without entropy = -845.79227094 energy(sigma->0) = -845.74984924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7262560E-04 (-0.1915200E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6563334 magnetization
Broyden mixing:
rms(total) = 0.25780E-01 rms(broyden)= 0.25777E-01
rms(prec ) = 0.30781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
6.3351 2.7901 2.7901 2.9375 2.4472 1.5541 1.5541 1.5589 1.5589 1.2008
1.2008 1.5154 0.7934 0.7934 1.2659 1.2659 1.2067 0.8717 0.8717 1.0217
0.9329 0.9329 0.5523 0.5523 0.6906 0.6906 0.6696 0.6696 0.5759 0.5759
0.5553 0.5553 0.4553 0.4553 0.4858 0.4858 0.0164 0.0809 0.1781 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.71684205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57754526
PAW double counting = 82492.68604647 -82096.08821364
entropy T*S EENTRO = 0.06455882
eigenvalues EBANDS = -5193.84957041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72856577 eV
energy without entropy = -845.79312459 energy(sigma->0) = -845.75008538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) : 0.3944295E-04 (-0.4324386E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6563439 magnetization
Broyden mixing:
rms(total) = 0.25597E-01 rms(broyden)= 0.25597E-01
rms(prec ) = 0.30631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1202
6.3298 2.8007 2.8007 2.9357 2.4509 1.5541 1.5541 1.5659 1.5659 1.6230
1.2001 1.2001 0.7934 0.7934 1.2350 1.2350 1.1828 0.8702 0.8702 1.0207
0.9351 0.9351 0.5537 0.5537 0.6887 0.6887 0.6729 0.6729 0.5760 0.5760
0.5522 0.5522 0.4553 0.4553 0.4858 0.4858 0.0196 0.0010 0.0945 0.1783
0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.71691818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57755942
PAW double counting = 82492.68585121 -82096.08801874
entropy T*S EENTRO = 0.06456161
eigenvalues EBANDS = -5193.84947143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72852633 eV
energy without entropy = -845.79308794 energy(sigma->0) = -845.75004686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.7744088E-04 (-0.2774261E-06)
number of electron 560.0000368 magnetization
augmentation part 41.6563362 magnetization
Broyden mixing:
rms(total) = 0.25620E-01 rms(broyden)= 0.25620E-01
rms(prec ) = 0.30602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
6.3280 2.8260 2.8260 2.9414 2.4471 1.5541 1.5541 1.5939 1.5939 1.6631
1.1929 1.1929 0.7934 0.7934 1.2355 1.2355 1.1486 0.8663 0.8663 1.0317
0.9366 0.9366 0.5567 0.5567 0.6865 0.6865 0.6668 0.6668 0.5764 0.5764
0.5461 0.5461 0.4553 0.4553 0.4873 0.4873 0.0580 0.0027 0.1644 0.1644
0.1759 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.68124967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57756991
PAW double counting = 82492.44510396 -82095.84727504
entropy T*S EENTRO = 0.06420964
eigenvalues EBANDS = -5193.88487235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72860377 eV
energy without entropy = -845.79281341 energy(sigma->0) = -845.75000698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.5202673E-03 ( 0.9679954E-06)
number of electron 560.0000368 magnetization
augmentation part 41.6563952 magnetization
Broyden mixing:
rms(total) = 0.26992E-01 rms(broyden)= 0.26990E-01
rms(prec ) = 0.32655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
6.4233 3.0383 3.0383 2.9803 2.4655 1.5542 1.5542 1.7248 1.7248 1.8625
1.1969 1.1969 0.7932 0.7932 1.1899 1.1306 1.1306 1.0039 1.0039 0.9813
0.8098 0.8098 0.8475 0.8475 0.7094 0.7094 0.5336 0.5336 0.5745 0.5745
0.6228 0.6228 0.5943 0.5943 0.4553 0.4553 0.4810 0.4810 0.0705 0.0027
0.1510 0.2152 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.76179365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57683519
PAW double counting = 82491.48168154 -82094.88391098
entropy T*S EENTRO = 0.06675249
eigenvalues EBANDS = -5193.80555787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72808350 eV
energy without entropy = -845.79483599 energy(sigma->0) = -845.75033433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) : 0.1044172E-02 (-0.9546468E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6567992 magnetization
Broyden mixing:
rms(total) = 0.32031E-01 rms(broyden)= 0.32023E-01
rms(prec ) = 0.39231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
6.4149 2.8174 2.8174 2.9874 2.4903 2.0429 2.0429 1.5540 1.5540 1.9093
0.8730 1.1787 1.1787 0.7933 0.7933 1.1251 1.0700 1.0700 1.0442 1.0442
0.8395 0.8395 0.9802 0.7905 0.7905 0.7134 0.7134 0.5485 0.5485 0.5750
0.5750 0.6210 0.6210 0.6121 0.6121 0.4552 0.4552 0.4782 0.4782 0.0708
0.0027 0.1535 0.1858 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.82331056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57437721
PAW double counting = 82490.50218392 -82093.90419364
entropy T*S EENTRO = 0.07186952
eigenvalues EBANDS = -5193.74587556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72703933 eV
energy without entropy = -845.79890885 energy(sigma->0) = -845.75099584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1743172E-04 (-0.1205290E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6567385 magnetization
Broyden mixing:
rms(total) = 0.30962E-01 rms(broyden)= 0.30962E-01
rms(prec ) = 0.38017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
6.3725 3.0868 3.0868 2.0344 2.0344 2.5864 2.0676 2.0676 2.1793 1.1625
1.1625 1.3044 0.4613 0.7277 0.7277 0.9775 0.9775 0.9030 0.8801 0.8801
0.7449 0.7449 0.5316 0.5316 0.7639 0.7639 0.0739 0.0739 0.0028 0.6649
0.6649 0.1324 0.1888 0.2344 0.4401 0.4401 0.5126 0.5126 0.4743 0.4743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.80067149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57546294
PAW double counting = 82487.62912334 -82091.03291473
entropy T*S EENTRO = 0.07132429
eigenvalues EBANDS = -5193.76725603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72702190 eV
energy without entropy = -845.79834619 energy(sigma->0) = -845.75079666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.3716693E-03 (-0.1630727E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6567055 magnetization
Broyden mixing:
rms(total) = 0.29494E-01 rms(broyden)= 0.29494E-01
rms(prec ) = 0.35981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
6.4196 3.0150 3.0150 2.7107 2.7107 2.6544 2.1410 2.1410 2.2335 0.6153
1.1616 1.1616 1.3239 0.8284 0.8284 0.8982 0.8982 0.8120 0.8120 0.8868
0.8868 0.8809 0.7774 0.7774 0.5574 0.5574 0.0670 0.0029 0.3319 0.3319
0.6535 0.6535 0.1507 0.1562 0.2345 0.4320 0.4320 0.5099 0.5099 0.4781
0.4781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.76786094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57624398
PAW double counting = 82485.90216282 -82089.30614987
entropy T*S EENTRO = 0.06946358
eigenvalues EBANDS = -5193.79916291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72739357 eV
energy without entropy = -845.79685714 energy(sigma->0) = -845.75054809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.8136190E-03 (-0.2421185E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6563519 magnetization
Broyden mixing:
rms(total) = 0.26126E-01 rms(broyden)= 0.26121E-01
rms(prec ) = 0.31355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
6.4249 2.7054 2.7054 2.3711 2.2026 2.2026 2.6450 2.0275 2.0275 2.2246
1.2152 1.2152 1.3210 1.0595 1.0595 0.3196 0.3196 0.6291 0.6291 0.9041
0.9041 0.8020 0.8020 0.8955 0.0760 0.0028 0.7190 0.7190 0.5549 0.5549
0.6578 0.6578 0.1578 0.2249 0.2249 0.4171 0.4171 0.2911 0.5288 0.5288
0.4978 0.4978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.83831521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57719104
PAW double counting = 82483.07642157 -82086.48191685
entropy T*S EENTRO = 0.06570452
eigenvalues EBANDS = -5193.72520204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72820718 eV
energy without entropy = -845.79391171 energy(sigma->0) = -845.75010869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.4257437E-04 (-0.2703177E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6563881 magnetization
Broyden mixing:
rms(total) = 0.28011E-01 rms(broyden)= 0.28011E-01
rms(prec ) = 0.33212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
6.4550 2.9575 2.9575 2.7231 2.7231 2.7251 2.1209 2.1209 2.2007 0.8337
1.2023 1.2023 0.8363 0.8363 1.3450 1.0581 1.0581 0.6745 0.6745 0.9055
0.9055 0.8016 0.8016 0.0686 0.0029 0.8132 0.4774 0.4774 0.1486 0.1486
0.7322 0.7322 0.4145 0.4145 0.2321 0.6552 0.6552 0.3790 0.3790 0.5640
0.5640 0.5086 0.5086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.86759847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57692206
PAW double counting = 82482.50135533 -82085.90738141
entropy T*S EENTRO = 0.06621467
eigenvalues EBANDS = -5193.69567171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72824976 eV
energy without entropy = -845.79446443 energy(sigma->0) = -845.75032132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) :-0.7046330E-03 (-0.2792078E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6564081 magnetization
Broyden mixing:
rms(total) = 0.28236E-01 rms(broyden)= 0.28234E-01
rms(prec ) = 0.32595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
6.4525 2.8370 2.8370 2.7184 2.7184 2.7274 2.1222 2.1222 2.1987 1.2602
1.2021 1.2021 1.3657 0.6609 0.6609 1.0391 1.0391 0.6974 0.6974 0.8145
0.8145 0.9099 0.9099 0.0673 0.0029 0.0814 0.2113 0.2113 0.8249 0.3827
0.3827 0.4866 0.4866 0.7219 0.7219 0.6715 0.6715 0.5514 0.5514 0.5214
0.5214 0.3361 0.3361 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.83700020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57645615
PAW double counting = 82480.94053169 -82084.34718928
entropy T*S EENTRO = 0.06374478
eigenvalues EBANDS = -5193.72340731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72895439 eV
energy without entropy = -845.79269917 energy(sigma->0) = -845.75020265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3556463E-04 (-0.1739056E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6563622 magnetization
Broyden mixing:
rms(total) = 0.29494E-01 rms(broyden)= 0.29493E-01
rms(prec ) = 0.33729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
4.6026 2.7305 2.7305 2.4837 2.4837 2.3723 2.3723 1.8670 1.8670 1.0221
1.2321 1.2321 1.1196 1.1196 1.0766 1.0766 1.0606 0.8306 0.8306 0.7824
0.7824 0.6762 0.6762 0.4193 0.4193 0.0621 0.1280 0.1280 0.0031 0.0750
0.6247 0.5766 0.5766 0.4740 0.4740 0.4608 0.4608 0.2367 0.2367 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.93401724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57634183
PAW double counting = 82480.41562965 -82083.82278438
entropy T*S EENTRO = 0.06411107
eigenvalues EBANDS = -5193.62618068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72898996 eV
energy without entropy = -845.79310103 energy(sigma->0) = -845.75036031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.5010866E-03 (-0.9529210E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6561628 magnetization
Broyden mixing:
rms(total) = 0.26716E-01 rms(broyden)= 0.26707E-01
rms(prec ) = 0.30040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
4.4887 2.7992 2.7992 2.5654 2.5654 2.4007 2.4007 1.6457 1.9408 1.9408
1.2068 1.2068 1.0194 1.0194 1.0423 1.0423 1.0389 1.0389 0.8087 0.8087
0.7331 0.7331 0.8022 0.7004 0.4371 0.4371 0.0341 0.0341 0.0007 0.1771
0.1771 0.5542 0.5542 0.4936 0.4936 0.4298 0.4298 0.1213 0.2441 0.2441
0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.49950036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57671614
PAW double counting = 82478.30633482 -82081.71316620
entropy T*S EENTRO = 0.06193824
eigenvalues EBANDS = -5193.05972346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72949104 eV
energy without entropy = -845.79142929 energy(sigma->0) = -845.75013712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) :-0.1224864E-02 (-0.2693907E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6566777 magnetization
Broyden mixing:
rms(total) = 0.26964E-01 rms(broyden)= 0.26946E-01
rms(prec ) = 0.29780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
5.7815 3.3623 3.3623 2.3884 2.4090 2.4090 2.0629 2.0629 1.5195 1.5195
1.3838 1.3838 0.9840 0.9840 1.2353 1.0682 1.0682 0.8399 0.8399 0.9181
0.8079 0.8079 0.7271 0.7271 0.6795 0.3406 0.3406 0.5447 0.5447 0.5132
0.5132 0.5444 0.5444 0.0120 0.0120 0.0797 0.0797 0.3134 0.3134 0.1198
0.2160 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.01556986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57223710
PAW double counting = 82478.59592966 -82081.99969323
entropy T*S EENTRO = 0.05664076
eigenvalues EBANDS = -5193.53817011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73071591 eV
energy without entropy = -845.78735667 energy(sigma->0) = -845.74959616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3953213E-03 (-0.6028112E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6573305 magnetization
Broyden mixing:
rms(total) = 0.28977E-01 rms(broyden)= 0.28975E-01
rms(prec ) = 0.31433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
6.2415 3.5001 3.5001 2.4691 2.4207 2.4207 2.2777 1.3606 1.3606 1.8088
1.3785 1.3785 1.0209 1.0209 1.2770 1.0891 1.0891 1.0544 0.8382 0.8382
0.8219 0.8219 0.7124 0.7124 0.3982 0.3982 0.5418 0.5418 0.6091 0.5443
0.5443 0.4855 0.4855 0.4189 0.4189 0.0109 0.0109 0.0856 0.0856 0.0728
0.2408 0.2408 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.49423104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57108209
PAW double counting = 82477.30147854 -82080.70446233
entropy T*S EENTRO = 0.05613220
eigenvalues EBANDS = -5193.05902047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73111123 eV
energy without entropy = -845.78724343 energy(sigma->0) = -845.74982196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1698313E-03 (-0.1182259E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6569194 magnetization
Broyden mixing:
rms(total) = 0.30456E-01 rms(broyden)= 0.30456E-01
rms(prec ) = 0.32967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
6.4504 3.3832 3.3832 2.2538 2.3799 2.3799 2.1499 1.4508 1.4508 2.0059
1.0191 1.0191 1.3582 1.3582 1.3504 1.0662 1.0662 1.0037 0.8027 0.8027
0.6070 0.6070 0.8145 0.8145 0.7165 0.7165 0.6974 0.5421 0.5421 0.5320
0.5320 0.4850 0.4850 0.0107 0.0107 0.0723 0.0723 0.2932 0.2932 0.1330
0.3394 0.3394 0.2435 0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.43696890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57199567
PAW double counting = 82476.61637332 -82080.01983083
entropy T*S EENTRO = 0.05601150
eigenvalues EBANDS = -5193.11677160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73128106 eV
energy without entropy = -845.78729256 energy(sigma->0) = -845.74995156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2040415E-03 (-0.7899203E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6568578 magnetization
Broyden mixing:
rms(total) = 0.30769E-01 rms(broyden)= 0.30769E-01
rms(prec ) = 0.33266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
3.8727 3.8727 4.1321 1.8761 1.8761 1.8006 1.8006 2.1113 1.8379 1.8379
1.1884 1.1884 1.2024 1.2024 0.9805 0.9805 0.7832 0.7832 0.2051 0.9271
0.7655 0.7655 0.7888 0.7888 0.3938 0.3938 0.1007 0.1007 0.0014 0.0207
0.5479 0.5479 0.6043 0.6043 0.4999 0.4999 0.1240 0.3458 0.2496 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.39703915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57202869
PAW double counting = 82477.63995527 -82081.04287032
entropy T*S EENTRO = 0.05530057
eigenvalues EBANDS = -5193.15676994
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73148510 eV
energy without entropy = -845.78678567 energy(sigma->0) = -845.74991862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) : 0.3800101E-03 ( 0.6366051E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6567929 magnetization
Broyden mixing:
rms(total) = 0.32051E-01 rms(broyden)= 0.32051E-01
rms(prec ) = 0.34813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
3.9780 3.9780 3.9503 2.2631 2.2631 2.2083 1.8639 1.8639 1.4853 1.4853
1.4755 1.4755 1.0916 1.0916 0.3829 0.3829 1.0520 1.0520 0.7502 0.7502
0.8080 0.8080 0.8182 0.8182 0.7491 0.7491 0.4042 0.4042 0.0011 0.1226
0.1226 0.0614 0.5533 0.5533 0.1380 0.2430 0.3032 0.3032 0.5147 0.5147
0.5136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.53853343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57330389
PAW double counting = 82480.67839402 -82084.08111116
entropy T*S EENTRO = 0.05709766
eigenvalues EBANDS = -5193.01816585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73110509 eV
energy without entropy = -845.78820275 energy(sigma->0) = -845.75013764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) :-0.1322314E-02 (-0.2825425E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6570484 magnetization
Broyden mixing:
rms(total) = 0.35207E-01 rms(broyden)= 0.35202E-01
rms(prec ) = 0.38053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0832
4.0774 4.0774 3.9917 2.1465 2.1465 2.1798 1.7097 1.7097 1.9990 1.9990
1.2159 1.2159 1.4417 1.4417 1.0495 1.0495 0.8465 0.8465 0.2844 0.2844
0.6814 0.6814 0.0878 0.7911 0.7911 0.7765 0.7765 0.0009 0.6593 0.0381
0.2597 0.2597 0.5288 0.5288 0.5510 0.5061 0.5061 0.1181 0.3416 0.3416
0.2783 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.76790390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57199641
PAW double counting = 82478.79421874 -82082.19680652
entropy T*S EENTRO = 0.05350731
eigenvalues EBANDS = -5193.78534922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73242741 eV
energy without entropy = -845.78593471 energy(sigma->0) = -845.75026317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.9120098E-04 (-0.1354912E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6569033 magnetization
Broyden mixing:
rms(total) = 0.35319E-01 rms(broyden)= 0.35319E-01
rms(prec ) = 0.38143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
4.0242 4.0242 4.0015 2.1301 2.1301 2.2451 1.5935 1.5935 1.8408 1.8408
1.2784 1.2784 1.4466 1.4466 0.4308 0.4308 1.0829 1.0829 0.8720 0.8720
0.6950 0.6950 0.9103 0.3636 0.3636 0.0769 0.0769 0.0011 0.0419 0.7442
0.7442 0.5730 0.5730 0.6998 0.6998 0.5147 0.5147 0.5455 0.1296 0.4162
0.3230 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.88233291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57176620
PAW double counting = 82479.40500377 -82082.80718635
entropy T*S EENTRO = 0.05333049
eigenvalues EBANDS = -5193.67082719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73233620 eV
energy without entropy = -845.78566669 energy(sigma->0) = -845.75011303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.1219350E-03 (-0.2588318E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6568035 magnetization
Broyden mixing:
rms(total) = 0.36497E-01 rms(broyden)= 0.36497E-01
rms(prec ) = 0.39345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
4.0317 4.0317 4.0157 1.9866 1.9866 2.2252 1.6880 1.6880 1.9130 1.9130
1.3045 1.3045 1.4342 1.4342 0.4444 0.4444 1.0378 1.0378 0.9017 0.9017
0.6944 0.6944 0.9637 0.4435 0.4435 0.2066 0.2066 0.7292 0.7292 0.5993
0.5993 0.6981 0.6981 0.0024 0.0024 0.5154 0.5154 0.5563 0.0811 0.1019
0.3999 0.3166 0.3166 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.85341712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57215425
PAW double counting = 82479.83101681 -82083.23347854
entropy T*S EENTRO = 0.05336735
eigenvalues EBANDS = -5193.70001067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73245814 eV
energy without entropy = -845.78582549 energy(sigma->0) = -845.75024726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) : 0.4306286E-04 (-0.2305601E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6567916 magnetization
Broyden mixing:
rms(total) = 0.36309E-01 rms(broyden)= 0.36309E-01
rms(prec ) = 0.39154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9335
1.9734 1.9734 2.3872 2.3872 2.1582 2.1582 1.1174 1.1174 1.8566 1.8566
1.2243 1.2243 1.3300 0.9510 0.9510 1.0463 1.0463 0.9527 0.9527 0.3818
0.3818 0.6125 0.6125 0.9035 0.5587 0.5587 0.6617 0.6617 0.6039 0.6039
0.2160 0.2160 0.5143 0.4300 0.0002 0.0474 0.0474 0.2475 0.2475 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78187.86346148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57222566
PAW double counting = 82479.78264049 -82083.18515358
entropy T*S EENTRO = 0.05339201
eigenvalues EBANDS = -5193.68996796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73241508 eV
energy without entropy = -845.78580709 energy(sigma->0) = -845.75021241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1601336E-02 (-0.1985796E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6567244 magnetization
Broyden mixing:
rms(total) = 0.34961E-01 rms(broyden)= 0.34948E-01
rms(prec ) = 0.37923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9559
2.0431 2.0431 2.5508 2.3720 2.2445 2.2445 1.8282 1.8282 1.4290 1.4290
0.7887 1.0184 1.0184 1.2910 0.9989 0.9989 1.1086 1.1086 0.9454 0.9454
0.9883 0.6160 0.6160 0.5223 0.5223 0.6954 0.6954 0.6223 0.6223 0.5132
0.5132 0.5536 0.3502 0.3502 0.1545 0.1545 0.0000 0.0342 0.0690 0.1833
0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.54733842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57411753
PAW double counting = 82478.48053207 -82081.88510297
entropy T*S EENTRO = 0.05910408
eigenvalues EBANDS = -5193.01003582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73081374 eV
energy without entropy = -845.78991782 energy(sigma->0) = -845.75051510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7614990E-04 (-0.2926531E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6566857 magnetization
Broyden mixing:
rms(total) = 0.33201E-01 rms(broyden)= 0.33200E-01
rms(prec ) = 0.36110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9462
2.7204 1.9958 1.9958 2.2168 2.2168 2.2886 0.9206 1.8355 1.8355 1.0573
1.0573 1.3433 1.3433 1.0426 1.0426 1.3726 1.1022 1.1022 0.9455 0.9455
0.6212 0.6212 0.9466 0.4986 0.4986 0.2183 0.2183 0.5805 0.5805 0.6720
0.6720 0.6117 0.6117 0.5537 0.0001 0.0483 0.0483 0.3667 0.2980 0.2980
0.1855 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.65802561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57415501
PAW double counting = 82478.74673279 -82082.15115803
entropy T*S EENTRO = 0.05946137
eigenvalues EBANDS = -5192.89981290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73073759 eV
energy without entropy = -845.79019896 energy(sigma->0) = -845.75055805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.5256874E-03 ( 0.6498489E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6565787 magnetization
Broyden mixing:
rms(total) = 0.31889E-01 rms(broyden)= 0.31888E-01
rms(prec ) = 0.34366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9742
3.1595 1.9698 1.9698 2.1851 2.1851 2.1854 2.0778 1.6631 1.6631 1.3448
1.3448 0.9185 0.9185 1.1764 1.1764 0.5839 1.3719 1.0915 1.0915 0.9429
0.9429 0.6973 0.6973 0.9230 0.5306 0.5306 0.7489 0.7038 0.6391 0.6391
0.5997 0.5997 0.2251 0.2251 0.0002 0.0469 0.0469 0.5644 0.4245 0.4245
0.2611 0.2210 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.80865888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57404582
PAW double counting = 82478.36755573 -82081.77194463
entropy T*S EENTRO = 0.05713014
eigenvalues EBANDS = -5192.74730124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73126328 eV
energy without entropy = -845.78839342 energy(sigma->0) = -845.75030666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) :-0.7848292E-04 (-0.1338224E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6566257 magnetization
Broyden mixing:
rms(total) = 0.27162E-01 rms(broyden)= 0.27160E-01
rms(prec ) = 0.29366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
3.1466 2.0023 2.0023 2.2261 2.2261 2.0636 2.0636 1.0092 1.0092 1.6489
1.6489 1.2944 1.2944 0.6269 1.5371 1.2285 1.2285 1.1133 1.1133 0.9289
0.9289 0.7033 0.7033 0.9487 0.8202 0.4987 0.4987 0.6917 0.6917 0.5614
0.5614 0.2118 0.2118 0.0003 0.0251 0.0390 0.1180 0.1572 0.2623 0.2623
0.6240 0.5121 0.5121 0.4770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78188.97935864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57557100
PAW double counting = 82479.68180629 -82083.08518640
entropy T*S EENTRO = 0.05534294
eigenvalues EBANDS = -5192.57742673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73134176 eV
energy without entropy = -845.78668470 energy(sigma->0) = -845.74978941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.1971240E-04 (-0.6456476E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6564202 magnetization
Broyden mixing:
rms(total) = 0.26715E-01 rms(broyden)= 0.26715E-01
rms(prec ) = 0.28905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9309
2.8841 1.9397 1.9397 2.3650 2.0267 2.0267 1.8788 1.8788 1.4720 1.4720
0.9091 0.9091 0.6814 0.9917 0.9917 1.2082 1.2082 0.9980 0.9980 0.7629
0.7629 0.7621 0.7621 0.5382 0.5382 0.6961 0.5174 0.5174 0.5661 0.4902
0.2224 0.2224 0.0700 0.0700 0.0000 0.0326 0.2189 0.2189 0.1604 0.3277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78189.02531516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57634423
PAW double counting = 82480.10433173 -82083.50779713
entropy T*S EENTRO = 0.05534101
eigenvalues EBANDS = -5192.53213650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73132205 eV
energy without entropy = -845.78666305 energy(sigma->0) = -845.74976905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.9073097E-04 (-0.1082648E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6565717 magnetization
Broyden mixing:
rms(total) = 0.23375E-01 rms(broyden)= 0.23373E-01
rms(prec ) = 0.25392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9423
2.9397 2.3656 1.9149 1.9149 2.0405 2.0405 1.9462 1.9462 1.5297 1.5297
1.0889 1.0889 0.6776 1.4467 1.4467 0.8655 0.8655 1.2656 0.9329 0.7624
0.7624 0.7128 0.7128 0.6748 0.6748 0.5014 0.5014 0.2107 0.2107 0.0002
0.0476 0.0476 0.3110 0.3110 0.1495 0.1495 0.1941 0.5544 0.4441 0.5136
0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78189.36057433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57645264
PAW double counting = 82481.77184849 -82085.17390513
entropy T*S EENTRO = 0.05480347
eigenvalues EBANDS = -5192.19776624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73123132 eV
energy without entropy = -845.78603479 energy(sigma->0) = -845.74949914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) : 0.4716943E-04 (-0.1863554E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6565634 magnetization
Broyden mixing:
rms(total) = 0.23280E-01 rms(broyden)= 0.23280E-01
rms(prec ) = 0.25307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
2.9450 2.0156 2.0156 2.3923 1.5207 1.5207 1.9530 1.9530 2.0939 1.9880
1.1531 1.1531 0.6113 1.4621 1.4621 1.2361 1.2361 0.6783 0.6783 0.3004
0.3004 0.7369 0.7369 0.7854 0.7854 0.4716 0.4716 0.6592 0.6592 0.0002
0.0502 0.0502 0.4347 0.4347 0.5832 0.5032 0.4512 0.4512 0.1686 0.1686
0.2179 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78189.37689697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57672630
PAW double counting = 82482.38714510 -82085.78936511
entropy T*S EENTRO = 0.05497181
eigenvalues EBANDS = -5192.18167506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73118415 eV
energy without entropy = -845.78615596 energy(sigma->0) = -845.74950808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.2670608E-03 ( 0.3494682E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6564957 magnetization
Broyden mixing:
rms(total) = 0.21624E-01 rms(broyden)= 0.21623E-01
rms(prec ) = 0.23398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
2.9110 2.9110 2.3091 2.3091 1.5648 1.5648 1.9320 1.8828 1.8828 1.5473
1.5473 0.6462 1.4609 1.2978 1.2978 0.9350 0.9350 1.2181 1.2181 0.6663
0.6663 0.3111 0.3111 0.7015 0.7015 0.7601 0.7601 0.6623 0.6623 0.4824
0.4824 0.0002 0.0454 0.0454 0.5176 0.5176 0.1613 0.1613 0.1920 0.3212
0.3212 0.3696 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78189.41248606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57818929
PAW double counting = 82481.38967877 -82084.79252417
entropy T*S EENTRO = 0.05322173
eigenvalues EBANDS = -5192.14544055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73145121 eV
energy without entropy = -845.78467294 energy(sigma->0) = -845.74919179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.2586352E-03 (-0.1222784E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6563175 magnetization
Broyden mixing:
rms(total) = 0.18754E-01 rms(broyden)= 0.18753E-01
rms(prec ) = 0.20296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9760
1.7087 2.8292 2.8292 2.3459 2.3459 1.9013 1.9013 1.9115 1.4252 1.4252
1.6372 1.6372 1.5895 1.5895 1.4756 0.6682 0.6682 0.7867 0.7867 1.0217
1.0217 0.8490 0.8490 0.3179 0.3179 0.7519 0.7519 0.6594 0.6594 0.4598
0.4598 0.0002 0.0467 0.0467 0.5677 0.4056 0.4056 0.4501 0.2755 0.2755
0.2879 0.1922 0.1922 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78189.56873908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57955999
PAW double counting = 82479.32615688 -82082.72947590
entropy T*S EENTRO = 0.05137889
eigenvalues EBANDS = -5191.98850040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73170984 eV
energy without entropy = -845.78308873 energy(sigma->0) = -845.74883614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) :-0.3858590E-03 (-0.7562926E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6560249 magnetization
Broyden mixing:
rms(total) = 0.18949E-01 rms(broyden)= 0.18948E-01
rms(prec ) = 0.20430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9419
2.4415 2.8633 2.2957 2.2957 1.8679 1.8679 1.7509 1.7509 1.4789 1.4789
1.2071 1.2071 1.1888 1.1888 1.0936 1.0936 0.9966 0.9966 0.7759 0.7759
0.4267 0.4267 0.7052 0.6448 0.6448 0.6181 0.6181 0.4949 0.4949 0.2820
0.2820 0.0007 0.0285 0.2510 0.2510 0.1896 0.1896 0.1222 0.1222 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78189.50092552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57993009
PAW double counting = 82477.73603167 -82081.13986485
entropy T*S EENTRO = 0.04988706
eigenvalues EBANDS = -5192.05506392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73209570 eV
energy without entropy = -845.78198276 energy(sigma->0) = -845.74872472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.6006881E-03 (-0.7661433E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6558796 magnetization
Broyden mixing:
rms(total) = 0.19277E-01 rms(broyden)= 0.19276E-01
rms(prec ) = 0.20679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
2.9281 1.3057 2.3180 2.3180 2.1048 2.1048 1.9456 1.2218 1.2218 1.7149
1.5715 1.5715 1.2839 1.2839 1.1159 1.1159 1.1957 1.1957 0.3638 0.3638
0.9292 0.9292 0.6658 0.6658 0.3912 0.3912 0.6925 0.6925 0.6059 0.6059
0.5356 0.5356 0.0007 0.0292 0.2226 0.2226 0.1884 0.1884 0.1227 0.1531
0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78189.68999878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58027316
PAW double counting = 82475.76967162 -82079.17409554
entropy T*S EENTRO = 0.04792674
eigenvalues EBANDS = -5191.86438337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73269639 eV
energy without entropy = -845.78062313 energy(sigma->0) = -845.74867197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.1053220E-02 (-0.3067228E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6557795 magnetization
Broyden mixing:
rms(total) = 0.21327E-01 rms(broyden)= 0.21325E-01
rms(prec ) = 0.22927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
3.0656 1.7610 2.3308 2.3308 2.1724 2.1724 1.9347 1.2815 1.2815 1.7741
1.5659 1.5659 1.2957 1.2957 1.4342 1.0149 1.0149 1.1158 1.1158 0.3815
0.3815 0.6888 0.6888 0.8038 0.7324 0.7324 0.6436 0.6436 0.4092 0.4092
0.5176 0.5176 0.2403 0.2403 0.0007 0.0287 0.0591 0.1089 0.2111 0.2111
0.2282 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78189.93314272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57993841
PAW double counting = 82472.88921410 -82076.29392238
entropy T*S EENTRO = 0.04586504
eigenvalues EBANDS = -5191.61961184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73374961 eV
energy without entropy = -845.77961465 energy(sigma->0) = -845.74903796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1837650E-03 (-0.9483927E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6557676 magnetization
Broyden mixing:
rms(total) = 0.23867E-01 rms(broyden)= 0.23866E-01
rms(prec ) = 0.25602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9493
3.0660 1.8676 2.3220 2.3220 2.1707 2.1707 1.9383 1.3050 1.3050 1.7748
1.5639 1.5639 1.3282 1.3282 1.4235 1.0156 1.0156 1.0743 1.0743 0.4195
0.4195 0.6515 0.6515 0.8287 0.7481 0.7481 0.6451 0.6451 0.4342 0.4342
0.5164 0.5164 0.1806 0.1806 0.0007 0.0227 0.0643 0.0643 0.2130 0.2130
0.1540 0.2196 0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78189.95718145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57995175
PAW double counting = 82472.67165902 -82076.07638485
entropy T*S EENTRO = 0.04575035
eigenvalues EBANDS = -5191.59563798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73393338 eV
energy without entropy = -845.77968373 energy(sigma->0) = -845.74918349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.4516238E-05 (-0.2334967E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6557676 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.88073879
-Hartree energ DENC = -78189.95660529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57988430
PAW double counting = 82472.88623893 -82076.29098482
entropy T*S EENTRO = 0.04575441
eigenvalues EBANDS = -5191.59613520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73393789 eV
energy without entropy = -845.77969231 energy(sigma->0) = -845.74918936
--------------------------------------------------------------------------------------------------------
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 -90.1261 2 -90.2139 3 -89.9646 4 -90.0374 5 -89.8257
6 -90.2231 7 -90.0594 8 -90.0354 9 -90.1657 10 -89.4269
11 -90.0161 12 -90.1867 13 -90.2130 14 -89.9110 15 -90.2783
16 -90.1935 17 -90.8790 18 -90.0499 19 -90.1478 20 -90.1944
21 -90.1605 22 -90.0817 23 -90.0977 24 -90.5024 25 -90.0322
26 -90.3311 27 -90.1930 28 -91.0024 29 -90.5892 30 -90.3346
31 -90.3233 32 -75.5902 33 -76.0752 34 -76.1200 35 -75.6728
36 -76.5923 37 -75.8857 38 -76.1180 39 -75.4299 40 -76.1245
41 -75.9940 42 -76.1283 43 -75.4145 44 -76.0605 45 -76.0566
46 -76.0718 47 -76.4235 48 -75.6102 49 -75.7842 50 -76.0789
51 -75.6859 52 -76.5728 53 -76.0273 54 -76.1306 55 -75.9140
56 -76.1171 57 -76.0278 58 -76.1147 59 -76.0615 60 -76.0037
61 -75.9760 62 -76.2622 63 -75.6088 64 -76.2664 65 -76.1112
66 -76.6058 67 -76.6358 68 -76.2158 69 -76.0842 70 -76.2880
71 -76.1392 72 -76.0586 73 -76.1148 74 -76.2652 75 -76.1378
76 -76.4398 77 -76.1684 78 -76.0724 79 -75.6329 80 -75.9012
81 -76.0786 82 -76.3305 83 -76.6297 84 -76.0428 85 -76.1253
86 -76.6487 87 -76.1264 88 -76.2860 89 -76.1044 90 -76.2003
91 -76.0605 92 -76.1121 93 -76.0827 94 -75.5614 95 -76.3740
96 -76.0057 97 -76.0824 98 -76.0140 99 -75.4083 100 -76.2091
101 -75.3569 102 -39.0577 103 -40.8065 104 -39.0929 105 -40.7765
106 -39.0631 107 -40.8447 108 -39.0958 109 -40.8380 110 -40.0798
111 -40.0743 112 -40.3443 113 -39.8601 114 -39.4954 115 -40.8782
116 -40.4420 117 -38.8793
E-fermi : -2.0316 XC(G=0): -6.1289 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1231 2.00000
2 -21.7518 2.00000
3 -21.5787 2.00000
4 -21.5276 2.00000
5 -21.5110 2.00000
6 -21.4613 2.00000
7 -21.4305 2.00000
8 -21.3954 2.00000
9 -21.3767 2.00000
10 -21.3461 2.00000
11 -21.3304 2.00000
12 -21.2690 2.00000
13 -21.2233 2.00000
14 -21.1735 2.00000
15 -20.9777 2.00000
16 -20.9272 2.00000
17 -20.8914 2.00000
18 -20.8804 2.00000
19 -20.8699 2.00000
20 -20.8546 2.00000
21 -20.8316 2.00000
22 -20.7982 2.00000
23 -20.7135 2.00000
24 -20.6658 2.00000
25 -20.5045 2.00000
26 -20.4660 2.00000
27 -20.4285 2.00000
28 -20.3983 2.00000
29 -20.3799 2.00000
30 -20.3729 2.00000
31 -20.3028 2.00000
32 -20.2680 2.00000
33 -20.2283 2.00000
34 -20.2193 2.00000
35 -20.1839 2.00000
36 -20.1730 2.00000
37 -20.1084 2.00000
38 -20.0436 2.00000
39 -20.0199 2.00000
40 -19.9970 2.00000
41 -19.9405 2.00000
42 -19.8893 2.00000
43 -19.8653 2.00000
44 -19.8590 2.00000
45 -19.8289 2.00000
46 -19.8101 2.00000
47 -19.7965 2.00000
48 -19.7897 2.00000
49 -19.7872 2.00000
50 -19.7797 2.00000
51 -19.7678 2.00000
52 -19.7582 2.00000
53 -19.7568 2.00000
54 -19.7411 2.00000
55 -19.7342 2.00000
56 -19.7238 2.00000
57 -19.7162 2.00000
58 -19.7147 2.00000
59 -19.6967 2.00000
60 -19.6897 2.00000
61 -19.6790 2.00000
62 -19.6736 2.00000
63 -19.6560 2.00000
64 -19.6282 2.00000
65 -19.6021 2.00000
66 -19.5275 2.00000
67 -19.5112 2.00000
68 -19.3733 2.00000
69 -19.2964 2.00000
70 -19.1223 2.00000
71 -11.5642 2.00000
72 -11.1108 2.00000
73 -10.9665 2.00000
74 -10.8641 2.00000
75 -10.7924 2.00000
76 -10.7770 2.00000
77 -10.7407 2.00000
78 -10.6955 2.00000
79 -10.6031 2.00000
80 -10.3625 2.00000
81 -10.3195 2.00000
82 -10.0847 2.00000
83 -10.0653 2.00000
84 -9.8541 2.00000
85 -9.8203 2.00000
86 -9.7516 2.00000
87 -9.7362 2.00000
88 -9.7132 2.00000
89 -9.6631 2.00000
90 -9.5803 2.00000
91 -9.4668 2.00000
92 -9.2033 2.00000
93 -9.0150 2.00000
94 -8.9643 2.00000
95 -8.9086 2.00000
96 -8.8519 2.00000
97 -8.7788 2.00000
98 -8.6979 2.00000
99 -8.6215 2.00000
100 -8.6089 2.00000
101 -8.5530 2.00000
102 -8.4882 2.00000
103 -8.4513 2.00000
104 -8.2349 2.00000
105 -8.1901 2.00000
106 -8.1542 2.00000
107 -8.1418 2.00000
108 -8.1049 2.00000
109 -8.0932 2.00000
110 -8.0553 2.00000
111 -8.0084 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
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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 57569.34732 57774.60994-69163.26552 46.01596 277.65685 -216.54416
Hartree 67703.06570 67481.33546-56995.10013 40.83693 297.85722 -128.36914
E(xc) -2611.04820 -2608.87360 -2610.77372 0.86090 -0.01216 -0.57295
Local ************************118263.24941 -60.50681 -582.65998 310.50429
n-local -802.04722 -793.03995 -778.23299 -8.28660 -2.28367 -0.51593
augment 337.16501 330.32166 328.87775 -0.49118 0.43970 2.49896
Kinetic 10564.09623 10453.81224 10429.91207 -9.49859 4.87918 38.72263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.3738682 -26.9164882 -41.7359194 8.9306107 -4.1228574 5.7237002
in kB -9.6324167 -19.3863755 -30.0599469 6.4321977 -2.9694536 4.1224472
external PRESSURE = -19.6929130 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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-----------------------------------------------------------------------------------------------
-.821E+02 -.909E+02 0.452E+02 0.188E-12 -.512E-12 -.796E-12 0.820E+02 0.906E+02 -.491E+02 -.161E-01 0.259E+00 0.404E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.002699 0.113538 0.240019
3.58065 1.22216 7.20237 -0.067493 -0.055521 0.080396
2.96608 0.87238 14.27810 -0.009687 0.080180 -0.176495
0.91763 3.88766 3.51309 -0.011269 -0.037979 0.106579
0.84938 3.73618 10.84339 -0.072402 0.372708 -0.369685
3.36384 3.62790 5.36278 -0.001212 0.010354 0.057161
3.31543 3.41680 12.58450 -0.186687 -0.022288 0.117623
1.19462 6.16473 8.95528 -0.108985 -0.220269 0.357018
3.63807 6.09720 7.19090 -0.019236 0.001656 0.182768
3.10002 5.82599 14.38737 -0.194314 0.066283 0.137985
1.04515 8.74535 3.44062 0.006417 -0.004872 0.102131
0.79931 8.55019 10.86674 0.272616 -0.100963 0.029108
3.44327 8.50887 5.35962 -0.016863 -0.031395 0.061549
3.30524 8.19739 12.61909 0.015774 -0.004777 0.173369
6.02722 1.70194 9.06670 0.016399 -0.032776 -0.064222
8.41137 0.97806 7.22696 0.081182 -0.008151 0.054203
7.91675 1.18759 14.44338 -0.007698 -0.009057 -0.035599
5.75312 3.60997 3.48643 0.046177 -0.020685 0.138980
5.78579 4.15253 10.80634 -0.295032 0.800809 -0.146379
8.19149 3.40094 5.38287 0.020587 0.040911 0.052471
8.10279 3.44758 12.56168 0.053267 -0.003306 -0.003982
6.09912 6.62892 9.02959 -0.077424 -0.055933 0.247802
8.47371 5.90592 7.15372 0.070600 0.038813 0.156800
7.95308 6.40672 15.29800 0.179016 0.159670 -0.075662
5.82431 8.48726 3.46446 0.037842 0.000642 0.136508
5.68854 9.02657 10.85883 0.293235 -0.647974 0.681973
8.28989 8.29991 5.31138 0.001661 0.007645 0.048768
8.13139 8.34603 12.77242 0.023229 0.017557 0.034215
9.39639 3.78878 15.24103 0.148433 0.033508 -0.151116
5.31438 2.09985 15.30804 -0.164322 -0.138574 -0.203289
6.15613 4.65782 16.86602 -2.858476 2.280544 1.392665
0.63546 0.18203 2.42785 -0.006606 0.007200 -0.015784
0.73207 0.31376 10.27931 -0.135187 0.035164 -0.152093
2.87554 2.37976 6.29488 0.002062 0.048112 -0.038352
3.00183 1.83803 12.95452 0.031955 -0.056545 0.046559
1.44258 2.65182 2.52740 0.009165 0.030792 -0.042959
1.45982 2.72874 9.72879 -0.021729 -0.192700 -0.177600
4.01271 4.80434 6.28263 0.013739 -0.111198 -0.075704
3.44285 4.30334 13.95261 0.052981 0.039568 0.017771
4.47080 3.04400 4.31939 0.057527 -0.013264 -0.059624
4.30768 3.68722 11.26732 -0.400153 -0.645478 1.288932
2.10813 4.27747 4.56105 -0.067501 0.016633 -0.054842
1.86253 3.95373 12.05835 -0.027789 0.032937 -0.108876
2.54297 0.71836 8.35384 0.069521 -0.008816 -0.091546
1.46991 0.74085 14.91800 -0.026036 -0.008805 0.047471
0.07447 1.44374 7.88135 -0.074404 0.013404 -0.111352
8.72944 2.25447 15.40208 -0.030883 0.054343 0.078210
0.43282 5.10407 2.57692 -0.002097 0.009316 -0.015187
0.62879 5.16990 10.11027 -0.214262 0.166515 -0.446324
2.94232 7.26556 6.29074 -0.011113 0.087303 -0.079696
3.64447 6.70348 13.11710 0.043947 0.035533 -0.086750
1.55355 7.46494 2.50534 0.005007 -0.009847 -0.037882
1.34154 7.61766 9.66182 -0.025894 0.088243 -0.014931
4.04763 9.70253 6.29233 0.017479 -0.066766 -0.052120
3.61973 9.18696 13.87403 0.007946 -0.036167 -0.021286
4.58206 7.92083 4.35471 0.052775 0.010420 -0.041026
4.22387 8.51366 11.33720 0.472728 0.295403 -0.584624
2.21342 9.14452 4.50882 -0.056703 0.017098 -0.047885
1.75926 8.46085 12.17946 -0.070384 0.014574 -0.071926
2.63791 5.65983 8.40368 0.089232 0.028265 -0.137751
0.21787 6.29261 7.66720 -0.053398 0.057486 -0.137796
9.11735 5.32834 15.85231 -0.004221 -0.060017 0.124049
5.37499 9.65934 2.45523 0.021635 -0.005196 -0.029794
5.54627 0.81586 10.35004 0.103588 -0.028734 0.167740
7.90330 1.93310 6.01566 -0.025819 0.060993 -0.031936
7.60827 1.95122 13.01974 0.022285 -0.024642 0.009085
6.27660 2.34148 2.54339 -0.004886 0.011551 -0.042139
6.35765 3.19769 9.61702 0.076223 -0.088495 0.108975
8.50401 4.36893 6.64983 -0.009782 -0.126374 -0.110748
8.90444 4.19467 13.73848 -0.044800 -0.016873 -0.019048
9.43985 3.24281 4.36181 0.093537 -0.017624 -0.066327
9.16057 3.21527 11.41894 1.072779 -0.292310 -1.782956
6.91752 3.98328 4.56456 -0.083737 0.013249 -0.058766
6.81633 4.26062 12.06025 -0.016362 0.027233 -0.035235
7.33201 0.98390 8.43668 -0.057570 0.017839 0.001600
6.51077 0.92919 15.26256 0.026907 0.000758 0.046196
4.89063 1.84584 7.92346 0.026019 0.003264 0.004873
3.84909 1.43729 15.54309 0.055946 0.015682 0.079150
5.33828 4.79881 2.48351 0.002327 0.017458 -0.054821
5.66636 5.67604 10.26968 -0.155908 0.084689 -0.389707
7.98832 6.81285 5.89714 -0.033410 0.072166 -0.064904
8.02055 7.01024 13.74962 -0.023808 -0.011899 -0.023725
6.31671 7.20436 2.52549 0.006217 0.005050 -0.039651
6.25662 8.12866 9.63391 0.008787 0.080911 -0.122799
8.60621 9.23844 6.60336 0.006542 -0.068721 -0.061495
8.62717 9.53473 13.90063 -0.014483 0.012823 -0.002861
9.53717 8.16664 4.29089 0.095947 -0.010302 -0.054658
9.06503 8.10797 11.39279 -0.856333 0.193562 1.807069
7.01990 8.89665 4.49628 -0.090603 0.044632 -0.074388
6.69549 8.85744 12.17152 -0.013244 -0.002968 -0.041222
7.50172 6.09504 8.43550 0.010284 -0.018494 -0.079466
6.59024 5.53586 15.55187 -0.315178 0.104597 -0.121137
5.00684 6.67406 7.83667 -0.036363 0.014461 -0.118863
3.89444 6.00017 15.80485 -0.673965 2.710771 2.641701
5.53933 3.23270 16.43047 -0.367370 -0.185562 -0.063765
5.31239 2.70908 13.78081 0.063926 0.050006 0.041909
8.10306 7.62590 16.38402 0.013078 -0.013116 0.018385
1.17833 3.55412 15.73784 -0.034154 0.009187 0.025778
1.55960 6.34530 14.55998 -0.079707 0.026207 -0.081597
7.40957 4.21399 17.73473 0.450952 -1.609471 0.872231
5.12521 5.61730 18.07557 0.537112 -0.734609 -5.225099
0.94317 1.12583 2.52410 -0.001665 -0.029629 -0.003846
1.88421 2.93589 1.71068 0.003477 -0.020030 0.020432
0.87289 5.99837 2.57787 0.003131 -0.006087 0.003538
1.98471 7.71363 1.67129 -0.004303 -0.014817 0.035282
5.71013 0.85173 2.54231 0.001353 -0.022810 -0.018273
6.65283 2.60701 1.68821 0.001068 -0.014752 0.023587
5.71277 5.72099 2.54868 0.010797 0.006614 0.002617
6.70632 7.45709 1.67235 0.005034 -0.018437 0.029696
5.98031 2.27809 13.20388 0.012242 -0.016245 -0.002231
0.79193 0.18389 14.48535 0.025964 0.003816 0.002998
7.50601 8.38758 16.29460 -0.009840 0.011203 0.004866
1.41723 2.60275 15.75330 0.016774 -0.020818 -0.015879
1.02975 6.01805 15.31456 0.028322 0.015643 -0.005417
8.11462 4.80287 17.93181 1.239746 1.093064 0.350729
5.40740 5.39661 18.92181 1.103738 -0.859485 3.032451
3.62901 6.77895 16.52407 0.937216 -2.937932 -2.750869
-----------------------------------------------------------------------------------
total drift: -0.028108 -0.011300 0.077077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.7339378916 eV
energy without entropy= -845.7796923051 energy(sigma->0) = -845.74918936
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.117
4 0.627 0.982 0.503 2.112
5 0.623 0.996 0.529 2.149
6 0.619 0.975 0.509 2.102
7 0.608 0.931 0.474 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.110
10 0.632 0.990 0.503 2.125
11 0.626 0.983 0.505 2.114
12 0.620 0.984 0.518 2.122
13 0.618 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 0.989 0.520 2.132
20 0.617 0.981 0.519 2.117
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 0.938 0.462 2.018
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 2.115
28 0.599 0.891 0.432 1.922
29 0.622 0.948 0.465 2.035
30 0.627 0.977 0.496 2.100
31 0.620 0.936 0.459 2.015
32 1.239 2.976 0.009 4.223
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.229
35 1.234 2.980 0.006 4.220
36 1.238 2.974 0.010 4.222
37 1.234 3.000 0.006 4.239
38 1.233 2.997 0.005 4.235
39 1.236 2.995 0.006 4.237
40 1.235 2.992 0.006 4.232
41 1.234 2.977 0.005 4.216
42 1.234 2.993 0.005 4.232
43 1.236 3.007 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.238 2.971 0.010 4.218
46 1.230 3.005 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.974 0.009 4.222
49 1.232 3.000 0.005 4.236
50 1.235 2.989 0.006 4.229
51 1.239 2.988 0.006 4.234
52 1.238 2.973 0.010 4.221
53 1.233 3.003 0.005 4.241
54 1.233 2.994 0.005 4.232
55 1.240 2.986 0.007 4.233
56 1.235 2.993 0.006 4.233
57 1.232 3.007 0.005 4.244
58 1.234 2.994 0.005 4.233
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.002 0.005 4.241
62 1.242 2.951 0.006 4.199
63 1.240 2.973 0.009 4.222
64 1.235 2.991 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 3.002 0.005 4.241
70 1.242 2.997 0.007 4.245
71 1.230 3.008 0.005 4.242
72 1.232 3.022 0.006 4.260
73 1.233 2.997 0.005 4.235
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 3.005 0.005 4.242
78 1.242 2.971 0.007 4.221
79 1.239 2.975 0.009 4.223
80 1.234 3.000 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 2.973 0.010 4.222
84 1.233 2.998 0.006 4.237
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.187
87 1.229 3.011 0.004 4.245
88 1.237 2.958 0.006 4.201
89 1.233 2.997 0.005 4.235
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.239 2.972 0.007 4.218
93 1.231 3.008 0.005 4.243
94 1.245 2.902 0.008 4.155
95 1.229 3.007 0.005 4.241
96 1.247 2.978 0.011 4.236
97 1.243 2.954 0.011 4.208
98 1.247 2.953 0.011 4.211
99 1.243 2.961 0.010 4.214
100 1.242 3.004 0.012 4.258
101 1.254 2.898 0.012 4.164
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 0.144
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 0.162 0.007 0.001 0.169
116 0.175 0.007 0.001 0.183
117 0.122 0.003 0.000 0.125
--------------------------------------------------
tot 108.15 239.26 16.10 363.52
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): 1183.051
User time (sec): 905.181
System time (sec): 277.870
Elapsed time (sec): 1184.622
Maximum memory used (kb): 959152.
Average memory used (kb): N/A
Minor page faults: 454421
Major page faults: 0
Voluntary context switches: 49793