iterations/neb0_image05_iter34_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 06:53:24
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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.63 35 1.64 45 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.68
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.330 0.592 0.618- 39 1.61 99 1.63 51 1.63 94 1.66
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.62 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 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 1.67
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.61 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.656 0.652- 92 1.61 97 1.63 82 1.66 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.541 0.222 0.651- 95 1.60 78 1.62 96 1.65 76 1.68
31 0.569 0.515 0.706- 95 1.64 92 1.65 100 1.67 94 1.75 101 2.20
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.188 0.552- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.438 0.596- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.380 0.688 0.565- 14 1.62 10 1.63
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 14 1.62 3 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.864 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.539 0.679- 29 1.67 24 1.68
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.61 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.103 0.652- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.662- 30 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.586- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.67 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.666 0.584 0.656- 24 1.61 31 1.65
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.424 0.593 0.677- 10 1.66 31 1.75
95 0.551 0.351 0.693- 30 1.60 31 1.64
96 0.541 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.175 0.646 0.629- 114 0.97 10 1.63
100 0.668 0.502 0.764- 115 0.97 31 1.67
101 0.443 0.612 0.772- 116 1.02 117 1.06 31 2.20
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.97
115 0.764 0.529 0.764- 100 0.97
116 0.503 0.620 0.808- 101 1.02
117 0.407 0.648 0.732- 101 1.06
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.303374620 0.088629140 0.608812050
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343957260 0.348119510 0.537181690
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.330188750 0.591978570 0.617576440
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343593630 0.838656710 0.539212060
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811949800 0.122312810 0.617067040
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836227870 0.353216280 0.536053970
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.813754090 0.656150690 0.651577870
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.839014730 0.855325220 0.545089730
0.964767360 0.387704280 0.650815230
0.541283020 0.222089150 0.650923870
0.569446780 0.515166340 0.706022180
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302310700 0.187830440 0.552456080
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.358116900 0.438039900 0.595720270
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196199960 0.406576760 0.513897030
0.264636230 0.071637870 0.356300840
0.150693840 0.071735040 0.637081630
0.011309780 0.146078830 0.336132900
0.895985700 0.230957400 0.658390300
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.379505330 0.688471170 0.564514350
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374634310 0.943781450 0.591290280
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184678020 0.864187290 0.519538690
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.921904400 0.538768810 0.678894560
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.784079130 0.200601510 0.556020190
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920263930 0.429036070 0.585937240
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703703030 0.436311410 0.514485680
0.756106810 0.098888730 0.359836870
0.665591530 0.102894660 0.651647660
0.505562790 0.187344010 0.337930610
0.394499470 0.148630500 0.662408870
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834111870 0.717909990 0.586006380
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.885895700 0.978759580 0.593704380
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691081990 0.907200540 0.519266290
0.773522520 0.623413830 0.359786520
0.665640100 0.583583590 0.655580630
0.517488120 0.682834440 0.334225970
0.423773980 0.592998290 0.676878870
0.551045170 0.350771710 0.693153570
0.541363610 0.269055310 0.583352730
0.829026160 0.778646550 0.698704040
0.121240000 0.366048490 0.673020030
0.174571250 0.646048840 0.628794190
0.668308120 0.501759960 0.764140490
0.442603300 0.612337300 0.772489180
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.614364290 0.227500030 0.560242040
0.080690620 0.014468780 0.618979450
0.768828550 0.857320480 0.694916480
0.148636120 0.269117400 0.674521270
0.118453660 0.613882970 0.660428940
0.763796410 0.528775020 0.764310130
0.502541790 0.619855900 0.808257010
0.407308270 0.647695710 0.732359220
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)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30337462 0.08862914 0.60881205
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34395726 0.34811951 0.53718169
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33018875 0.59197857 0.61757644
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34359363 0.83865671 0.53921206
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81194980 0.12231281 0.61706704
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83622787 0.35321628 0.53605397
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81375409 0.65615069 0.65157787
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83901473 0.85532522 0.54508973
0.96476736 0.38770428 0.65081523
0.54128302 0.22208915 0.65092387
0.56944678 0.51516634 0.70602218
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30231070 0.18783044 0.55245608
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35811690 0.43803990 0.59572027
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19619996 0.40657676 0.51389703
0.26463623 0.07163787 0.35630084
0.15069384 0.07173504 0.63708163
0.01130978 0.14607883 0.33613290
0.89598570 0.23095740 0.65839030
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37950533 0.68847117 0.56451435
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37463431 0.94378145 0.59129028
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18467802 0.86418729 0.51953869
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92190440 0.53876881 0.67889456
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78407913 0.20060151 0.55602019
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92026393 0.42903607 0.58593724
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70370303 0.43631141 0.51448568
0.75610681 0.09888873 0.35983687
0.66559153 0.10289466 0.65164766
0.50556279 0.18734401 0.33793061
0.39449947 0.14863050 0.66240887
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83411187 0.71790999 0.58600638
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88589570 0.97875958 0.59370438
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69108199 0.90720054 0.51926629
0.77352252 0.62341383 0.35978652
0.66564010 0.58358359 0.65558063
0.51748812 0.68283444 0.33422597
0.42377398 0.59299829 0.67687887
0.55104517 0.35077171 0.69315357
0.54136361 0.26905531 0.58335273
0.82902616 0.77864655 0.69870404
0.12124000 0.36604849 0.67302003
0.17457125 0.64604884 0.62879419
0.66830812 0.50175996 0.76414049
0.44260330 0.61233730 0.77248918
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61436429 0.22750003 0.56024204
0.08069062 0.01446878 0.61897945
0.76882855 0.85732048 0.69491648
0.14863612 0.26911740 0.67452127
0.11845366 0.61388297 0.66042894
0.76379641 0.52877502 0.76431013
0.50254179 0.61985590 0.80825701
0.40730827 0.64769571 0.73235922
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95617938 0.86363070 14.26305389
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.35162961 3.39218790 12.58492074
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.21746484 5.76842862 14.46838321
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34808628 8.17213935 12.63248759
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91189868 1.19185516 14.45644915
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14847196 3.44185246 12.55850087
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.92948025 6.39374229 15.26495783
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17562801 8.33456265 12.77018777
9.40100188 3.77791457 15.24709095
5.27443496 2.16410775 15.24963613
5.54887165 5.01994567 16.54046171
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94581220 1.83027991 12.94276426
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48960567 4.26840096 13.95634386
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91183519 3.96181405 12.03941517
2.57870011 0.69806233 8.34730206
1.46840900 0.69900918 14.92534456
0.11020612 1.42343886 7.87481402
8.73077138 2.25052281 15.42455726
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.69802138 6.70868339 13.22526155
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65055660 9.19650846 13.85255947
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79956172 8.42091749 12.17158618
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98333148 5.24993569 15.90492451
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.64031795 1.95472531 13.02626308
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96734622 4.18066476 13.72715016
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85710751 4.25155800 12.05320588
7.36774671 0.96360343 8.43014304
6.48573686 1.00263849 15.26659285
4.92636561 1.82553998 7.91693019
3.84412908 1.44830315 15.51870304
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12785298 6.99554467 13.72876995
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63245119 9.53734655 13.90911623
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73412406 8.84005237 12.16520448
7.53745096 6.07474385 8.42896346
6.48621014 5.68662525 15.35873321
5.04256984 6.65375729 7.83013907
4.12938927 5.77836510 15.85770157
5.36956047 3.41803179 16.23898003
5.27522025 2.62176104 13.66660109
8.07829619 7.58738115 16.36901466
1.18140136 3.56689362 15.76729790
1.70107812 6.29530663 14.73118907
6.51220818 4.88930961 17.90203887
4.31286819 5.96681060 18.09762931
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.98656224 2.21683309 13.12517124
0.78627522 0.14098842 14.50125248
7.49171142 8.35400510 16.28028092
1.44835792 2.62236606 15.80246847
1.15425037 5.98187210 15.47231787
7.44267663 5.15255300 17.90601315
4.89692802 6.04007424 18.93558659
3.96894212 6.31135426 17.15747745
--------------------------------------------------------------------------------------------------------
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 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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 1349
Maximum index for augmentation-charges 1363 (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) : 0.4239543E+04 (-0.2386103E+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 = 46153.12672203
-Hartree energ DENC = -76261.65329678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24843787
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00332019
eigenvalues EBANDS = -1925.24214865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.54295106 eV
energy without entropy = 4239.53963087 energy(sigma->0) = 4239.54184433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4665909E+04 (-0.4570875E+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 = 46153.12672203
-Hartree energ DENC = -76261.65329678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24843787
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00963154
eigenvalues EBANDS = -6591.15728166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.36587060 eV
energy without entropy = -426.37550214 energy(sigma->0) = -426.36908111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5150948E+03 (-0.5128186E+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 = 46153.12672203
-Hartree energ DENC = -76261.65329678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24843787
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01196079
eigenvalues EBANDS = -7106.25441835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.46067803 eV
energy without entropy = -941.47263883 energy(sigma->0) = -941.46466496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234334E+02 (-0.1229666E+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 = 46153.12672203
-Hartree energ DENC = -76261.65329678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24843787
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01198060
eigenvalues EBANDS = -7118.59777603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.80401590 eV
energy without entropy = -953.81599651 energy(sigma->0) = -953.80800944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4060089E+00 (-0.4054697E+00)
number of electron 560.0000104 magnetization
augmentation part 51.9195592 magnetization
Broyden mixing:
rms(total) = 0.81183E+01 rms(broyden)= 0.81127E+01
rms(prec ) = 0.84304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -76261.65329678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24843787
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01196816
eigenvalues EBANDS = -7119.00377247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.21002478 eV
energy without entropy = -954.22199294 energy(sigma->0) = -954.21401417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081666E+03 (-0.4704116E+02)
number of electron 560.0000088 magnetization
augmentation part 42.2784509 magnetization
Broyden mixing:
rms(total) = 0.37532E+01 rms(broyden)= 0.37509E+01
rms(prec ) = 0.37861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -77576.41659811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.05021602
PAW double counting = 45860.77313154 -45464.18525150
entropy T*S EENTRO = 0.01159761
eigenvalues EBANDS = -5756.12041483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04342625 eV
energy without entropy = -846.05502386 energy(sigma->0) = -846.04729212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4539365E+00 (-0.1459811E+01)
number of electron 560.0000087 magnetization
augmentation part 41.5874115 magnetization
Broyden mixing:
rms(total) = 0.14558E+01 rms(broyden)= 0.14556E+01
rms(prec ) = 0.14842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.2765 1.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -77793.01885372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12476663
PAW double counting = 65438.08225010 -65041.20774470
entropy T*S EENTRO = 0.01160088
eigenvalues EBANDS = -5550.42540197
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.58948976 eV
energy without entropy = -845.60109063 energy(sigma->0) = -845.59335672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3470132E+00 (-0.9725813E-01)
number of electron 560.0000087 magnetization
augmentation part 41.8035883 magnetization
Broyden mixing:
rms(total) = 0.59501E+00 rms(broyden)= 0.59500E+00
rms(prec ) = 0.61293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
1.0863 1.0863 2.5058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -77897.92090402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01439161
PAW double counting = 75363.07163398 -74966.25311451
entropy T*S EENTRO = 0.01167331
eigenvalues EBANDS = -5449.01004993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.24247654 eV
energy without entropy = -845.25414985 energy(sigma->0) = -845.24636764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6776764E-01 (-0.4278975E-01)
number of electron 560.0000087 magnetization
augmentation part 41.7263164 magnetization
Broyden mixing:
rms(total) = 0.86340E-01 rms(broyden)= 0.86295E-01
rms(prec ) = 0.98978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
2.5181 1.0349 1.0349 1.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78033.59138285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94111948
PAW double counting = 83228.48804099 -82832.25318873
entropy T*S EENTRO = 0.01184498
eigenvalues EBANDS = -5318.61503579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.17470890 eV
energy without entropy = -845.18655388 energy(sigma->0) = -845.17865723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3899632E-02 (-0.6702853E-02)
number of electron 560.0000087 magnetization
augmentation part 41.6873798 magnetization
Broyden mixing:
rms(total) = 0.57539E-01 rms(broyden)= 0.57510E-01
rms(prec ) = 0.68264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
2.5570 1.6653 1.0241 1.0241 0.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78060.37653121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46194157
PAW double counting = 82770.72750561 -82374.45141387
entropy T*S EENTRO = 0.01200502
eigenvalues EBANDS = -5292.38820941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.17080927 eV
energy without entropy = -845.18281429 energy(sigma->0) = -845.17481094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6146224E-02 (-0.7070535E-03)
number of electron 560.0000087 magnetization
augmentation part 41.6993382 magnetization
Broyden mixing:
rms(total) = 0.31519E-01 rms(broyden)= 0.31515E-01
rms(prec ) = 0.43257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
2.5009 2.2758 1.0298 1.0298 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78075.63632981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60306180
PAW double counting = 82556.10845109 -82159.74672045
entropy T*S EENTRO = 0.01226459
eigenvalues EBANDS = -5277.34928328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16466305 eV
energy without entropy = -845.17692763 energy(sigma->0) = -845.16875124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5924694E-02 (-0.6777398E-03)
number of electron 560.0000087 magnetization
augmentation part 41.6997194 magnetization
Broyden mixing:
rms(total) = 0.12408E-01 rms(broyden)= 0.12394E-01
rms(prec ) = 0.23920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
2.9674 2.5071 1.1612 1.1612 0.9379 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78097.84543143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75879737
PAW double counting = 82238.57285071 -81842.14209209
entropy T*S EENTRO = 0.01314650
eigenvalues EBANDS = -5255.35990243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.15873835 eV
energy without entropy = -845.17188485 energy(sigma->0) = -845.16312052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.6073478E-03 (-0.5409898E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7053473 magnetization
Broyden mixing:
rms(total) = 0.14760E-01 rms(broyden)= 0.14746E-01
rms(prec ) = 0.20084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
3.1291 2.5351 1.1365 1.1365 1.2408 1.1190 0.9118 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78116.36714288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85105170
PAW double counting = 82150.50920990 -81754.02875891
entropy T*S EENTRO = 0.01505370
eigenvalues EBANDS = -5236.98143754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.15813100 eV
energy without entropy = -845.17318471 energy(sigma->0) = -845.16314890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2735226E-02 (-0.4296779E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7032959 magnetization
Broyden mixing:
rms(total) = 0.12181E-01 rms(broyden)= 0.12124E-01
rms(prec ) = 0.16289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
3.1384 2.5305 1.3139 1.1018 1.1018 1.1012 0.9286 0.8142 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78128.02739450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88823973
PAW double counting = 82204.85257796 -81808.37741686
entropy T*S EENTRO = 0.01879645
eigenvalues EBANDS = -5225.35956203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16086623 eV
energy without entropy = -845.17966268 energy(sigma->0) = -845.16713171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5865087E-03 (-0.1657441E-03)
number of electron 560.0000088 magnetization
augmentation part 41.7037394 magnetization
Broyden mixing:
rms(total) = 0.14731E-01 rms(broyden)= 0.14673E-01
rms(prec ) = 0.19328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
3.1403 2.5137 1.3848 1.0574 1.0574 1.1103 0.9303 0.8509 0.8509 0.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78131.56529089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89621912
PAW double counting = 82228.01088656 -81831.53677705
entropy T*S EENTRO = 0.02228677
eigenvalues EBANDS = -5221.83267028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16145274 eV
energy without entropy = -845.18373951 energy(sigma->0) = -845.16888166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.5528104E-03 (-0.3453293E-04)
number of electron 560.0000088 magnetization
augmentation part 41.7033683 magnetization
Broyden mixing:
rms(total) = 0.12556E-01 rms(broyden)= 0.12551E-01
rms(prec ) = 0.16541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
3.3104 2.4982 0.9494 1.7306 1.2778 1.2778 1.0943 1.0003 1.0003 0.9072
0.4938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78131.58316774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89688913
PAW double counting = 82239.82640487 -81843.35330789
entropy T*S EENTRO = 0.02036391
eigenvalues EBANDS = -5221.81308084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16200555 eV
energy without entropy = -845.18236945 energy(sigma->0) = -845.16879352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2553787E-02 (-0.1243773E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7023926 magnetization
Broyden mixing:
rms(total) = 0.10109E-01 rms(broyden)= 0.10084E-01
rms(prec ) = 0.12792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
4.8407 2.7102 2.4765 1.1691 1.0794 1.0794 1.0782 1.0782 0.9731 0.9731
0.8261 0.6510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78136.16782358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91066214
PAW double counting = 82266.17759437 -81869.70480683
entropy T*S EENTRO = 0.01814744
eigenvalues EBANDS = -5217.24222588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16455934 eV
energy without entropy = -845.18270677 energy(sigma->0) = -845.17060848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) :-0.3375124E-02 (-0.1209703E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7004590 magnetization
Broyden mixing:
rms(total) = 0.81229E-02 rms(broyden)= 0.80811E-02
rms(prec ) = 0.94093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
5.0676 2.6986 2.5125 1.2586 1.1631 1.1631 1.0157 1.0157 1.0542 1.0542
0.9261 0.9261 0.5379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78141.66485826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92120384
PAW double counting = 82300.27278492 -81903.80438931
entropy T*S EENTRO = 0.01549620
eigenvalues EBANDS = -5211.75206487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16793446 eV
energy without entropy = -845.18343066 energy(sigma->0) = -845.17309986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) :-0.1293332E-02 (-0.7526195E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7007933 magnetization
Broyden mixing:
rms(total) = 0.88287E-02 rms(broyden)= 0.88118E-02
rms(prec ) = 0.98840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
5.0917 1.2472 2.7079 2.5102 1.1451 1.1451 1.0211 1.0211 1.0578 1.0578
0.9207 0.9207 0.5402 0.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78141.46116696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91868861
PAW double counting = 82295.90005736 -81899.43170456
entropy T*S EENTRO = 0.01378087
eigenvalues EBANDS = -5211.95277613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16922779 eV
energy without entropy = -845.18300866 energy(sigma->0) = -845.17382141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1998682E-03 (-0.4156629E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7009730 magnetization
Broyden mixing:
rms(total) = 0.93256E-02 rms(broyden)= 0.93242E-02
rms(prec ) = 0.10406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
5.0885 2.7140 2.5013 1.2461 1.1299 1.1299 1.0258 1.0258 1.0590 1.0590
0.9162 0.9162 0.5507 0.1747 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78141.30315780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91837672
PAW double counting = 82295.02123442 -81898.55286053
entropy T*S EENTRO = 0.01360310
eigenvalues EBANDS = -5212.11051658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16942766 eV
energy without entropy = -845.18303076 energy(sigma->0) = -845.17396202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.5260099E-04 (-0.6817762E-06)
number of electron 560.0000087 magnetization
augmentation part 41.7009554 magnetization
Broyden mixing:
rms(total) = 0.93983E-02 rms(broyden)= 0.93982E-02
rms(prec ) = 0.10480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
5.0805 2.7201 2.5007 1.2452 1.1405 1.1405 1.0203 1.0203 1.0594 1.0594
0.9171 0.9171 0.5336 0.4070 0.4070 0.2959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78141.29524421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91839701
PAW double counting = 82295.58563358 -81899.11726270
entropy T*S EENTRO = 0.01357059
eigenvalues EBANDS = -5212.11846755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16948026 eV
energy without entropy = -845.18305085 energy(sigma->0) = -845.17400379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4982965E-04 (-0.3938287E-06)
number of electron 560.0000087 magnetization
augmentation part 41.7009858 magnetization
Broyden mixing:
rms(total) = 0.95634E-02 rms(broyden)= 0.95634E-02
rms(prec ) = 0.10641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
5.0788 2.7193 2.5018 1.2363 1.1329 1.1329 1.0270 1.0270 1.0594 1.0594
0.9164 0.9164 0.5552 0.5878 0.5878 0.4907 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78141.27309688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91826663
PAW double counting = 82295.95078369 -81899.48203101
entropy T*S EENTRO = 0.01352416
eigenvalues EBANDS = -5212.14086969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16953009 eV
energy without entropy = -845.18305424 energy(sigma->0) = -845.17403814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.4389165E-03 (-0.1872183E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7012799 magnetization
Broyden mixing:
rms(total) = 0.13142E-01 rms(broyden)= 0.13142E-01
rms(prec ) = 0.14121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
5.0284 2.7192 2.5090 1.4859 1.1194 1.1194 1.1327 1.1327 1.0049 1.0049
1.0774 1.0774 1.0574 1.0574 0.9182 0.9182 0.5977 0.5977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78141.27949661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91628285
PAW double counting = 82307.13553883 -81910.66294847
entropy T*S EENTRO = 0.01328231
eigenvalues EBANDS = -5212.13652094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16996901 eV
energy without entropy = -845.18325132 energy(sigma->0) = -845.17439644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.4071279E-04 (-0.3080832E-05)
number of electron 560.0000087 magnetization
augmentation part 41.7011487 magnetization
Broyden mixing:
rms(total) = 0.11668E-01 rms(broyden)= 0.11668E-01
rms(prec ) = 0.12714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
5.0782 2.7434 2.4978 1.1794 1.1794 1.3431 1.3431 1.2806 1.2806 0.9069
0.9069 1.0536 1.0536 1.0645 1.0645 0.9165 0.9165 0.6224 0.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78140.96153674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91621745
PAW double counting = 82301.57706209 -81905.10602287
entropy T*S EENTRO = 0.01309076
eigenvalues EBANDS = -5212.45271343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.17000972 eV
energy without entropy = -845.18310048 energy(sigma->0) = -845.17437331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.8410094E-04 (-0.6051130E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7012876 magnetization
Broyden mixing:
rms(total) = 0.21262E-01 rms(broyden)= 0.21259E-01
rms(prec ) = 0.22176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
5.1453 2.7411 2.4986 1.7853 1.7853 1.2310 1.2310 1.3307 1.3307 0.9243
0.9243 1.0554 1.0554 1.0675 1.0675 0.9120 0.9120 0.6193 0.6193 0.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78142.93569218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91730583
PAW double counting = 82323.40645870 -81926.93086317
entropy T*S EENTRO = 0.01444367
eigenvalues EBANDS = -5210.48563970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.17009382 eV
energy without entropy = -845.18453749 energy(sigma->0) = -845.17490838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.1541822E-03 (-0.3295364E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7013931 magnetization
Broyden mixing:
rms(total) = 0.25118E-01 rms(broyden)= 0.25115E-01
rms(prec ) = 0.26129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
5.1103 2.7363 2.4923 1.7078 1.7078 1.1802 1.1802 1.3509 1.3509 0.9341
0.9341 1.0683 1.0683 1.0637 1.0637 0.9107 0.9107 0.6151 0.6151 0.5472
0.5265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78143.92852969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91775325
PAW double counting = 82329.50518886 -81933.02815065
entropy T*S EENTRO = 0.01569956
eigenvalues EBANDS = -5209.49579398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16993964 eV
energy without entropy = -845.18563920 energy(sigma->0) = -845.17517282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) :-0.1631079E-02 (-0.7380814E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7012409 magnetization
Broyden mixing:
rms(total) = 0.31557E-01 rms(broyden)= 0.31554E-01
rms(prec ) = 0.32515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4552
5.1332 1.7648 2.3266 2.3266 2.7581 2.4867 1.1656 1.1656 1.2317 1.2317
0.9364 0.9364 1.0295 1.0295 1.0662 1.0662 0.9197 0.9197 0.6404 0.6404
0.6197 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78142.27350226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91344842
PAW double counting = 82341.52039058 -81945.03694725
entropy T*S EENTRO = 0.01320848
eigenvalues EBANDS = -5211.15206171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.17157072 eV
energy without entropy = -845.18477920 energy(sigma->0) = -845.17597354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4866
total energy-change (2. order) :-0.2888203E-02 (-0.3391838E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7006624 magnetization
Broyden mixing:
rms(total) = 0.38312E-01 rms(broyden)= 0.38309E-01
rms(prec ) = 0.39998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
5.2312 2.7617 2.4851 1.9182 1.9182 1.3027 1.0946 1.0849 1.0849 1.0001
1.0001 1.1084 1.1084 1.0285 1.0285 1.0679 1.0679 0.9332 0.9158 0.6688
0.6688 0.6241 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78138.58391109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90830093
PAW double counting = 82346.23260798 -81949.74670503
entropy T*S EENTRO = 0.01173174
eigenvalues EBANDS = -5214.84037646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.17445892 eV
energy without entropy = -845.18619066 energy(sigma->0) = -845.17836950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.6330701E-03 (-0.1634189E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7010212 magnetization
Broyden mixing:
rms(total) = 0.40913E-01 rms(broyden)= 0.40912E-01
rms(prec ) = 0.42523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
5.2570 2.7540 2.4903 1.3992 1.6046 1.6046 1.0595 1.0595 1.2365 1.2365
1.0526 1.0526 1.0442 1.0442 1.0644 1.0644 0.9374 0.9198 0.6598 0.6598
0.6207 0.6207 0.5964 0.5964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78139.69440574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91051099
PAW double counting = 82344.94737243 -81948.46221638
entropy T*S EENTRO = 0.01187659
eigenvalues EBANDS = -5213.73085676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.17382585 eV
energy without entropy = -845.18570244 energy(sigma->0) = -845.17778471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.1366639E-03 (-0.2404626E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7012326 magnetization
Broyden mixing:
rms(total) = 0.44545E-01 rms(broyden)= 0.44545E-01
rms(prec ) = 0.46119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
5.2887 2.7579 2.4942 1.7048 1.8669 1.8669 1.1674 1.1674 1.3864 1.3864
0.7929 0.7929 1.0392 1.0392 1.0370 1.0370 1.0665 1.0665 0.9259 0.9259
0.6640 0.6640 0.6192 0.6192 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78140.44137336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90967410
PAW double counting = 82352.13202540 -81955.64492170
entropy T*S EENTRO = 0.01198100
eigenvalues EBANDS = -5212.98524097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.17396251 eV
energy without entropy = -845.18594351 energy(sigma->0) = -845.17795618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) :-0.1120938E-02 (-0.2734648E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7013709 magnetization
Broyden mixing:
rms(total) = 0.48801E-01 rms(broyden)= 0.48800E-01
rms(prec ) = 0.50620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
5.4631 2.4205 2.4205 2.7755 2.4660 1.9823 1.9823 1.2135 1.2135 1.0786
1.0786 1.1027 1.1027 1.0419 1.0419 1.0724 1.0724 0.6401 0.6401 0.9726
0.8846 0.6578 0.6578 0.6041 0.5815 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78139.82869251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90742325
PAW double counting = 82359.97480961 -81963.48629659
entropy T*S EENTRO = 0.01181671
eigenvalues EBANDS = -5213.59803695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.17508345 eV
energy without entropy = -845.18690016 energy(sigma->0) = -845.17902236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4857
total energy-change (2. order) : 0.2492799E-02 (-0.1929368E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7015571 magnetization
Broyden mixing:
rms(total) = 0.39101E-01 rms(broyden)= 0.39100E-01
rms(prec ) = 0.40372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
5.3603 6.1462 2.5289 2.9204 2.4297 1.2060 1.2060 1.9664 1.9664 1.4252
1.2606 1.2606 0.7332 0.7332 1.0410 1.0410 0.9838 0.9838 0.7955 0.7955
0.8644 0.6465 0.6465 0.6326 0.6326 0.6153 0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78142.62394082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91149994
PAW double counting = 82345.68390509 -81949.19656946
entropy T*S EENTRO = 0.01295331
eigenvalues EBANDS = -5210.80433174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.17259065 eV
energy without entropy = -845.18554396 energy(sigma->0) = -845.17690842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) : 0.7262231E-02 (-0.2483467E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6998143 magnetization
Broyden mixing:
rms(total) = 0.32387E-01 rms(broyden)= 0.32072E-01
rms(prec ) = 0.36497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
6.2574 5.4088 2.5597 2.9745 2.4223 1.2062 1.2062 1.7796 1.7796 1.8267
1.2095 1.2095 1.0161 1.0161 0.9935 0.9935 0.8950 0.8950 0.7045 0.7045
0.8607 0.6136 0.6136 0.6314 0.6314 0.5890 0.5890 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78149.49464007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92998430
PAW double counting = 82290.45956078 -81893.98581538
entropy T*S EENTRO = 0.02964040
eigenvalues EBANDS = -5203.94795147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16532842 eV
energy without entropy = -845.19496882 energy(sigma->0) = -845.17520855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3234709E-03 (-0.9120615E-03)
number of electron 560.0000088 magnetization
augmentation part 41.7002893 magnetization
Broyden mixing:
rms(total) = 0.26499E-01 rms(broyden)= 0.26485E-01
rms(prec ) = 0.30388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
6.3602 5.1170 2.5659 2.9876 2.4124 1.2062 1.2062 1.7954 1.7954 1.8265
1.2498 1.2498 0.9143 0.9143 1.0270 1.0270 0.9805 0.9805 0.7089 0.7089
0.8594 0.6543 0.6543 0.6260 0.6260 0.5410 0.5410 0.1301 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78150.34690737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92873668
PAW double counting = 82296.47362593 -81899.99803140
entropy T*S EENTRO = 0.03037705
eigenvalues EBANDS = -5203.09669886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16500495 eV
energy without entropy = -845.19538200 energy(sigma->0) = -845.17513063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.9089462E-03 (-0.2214427E-04)
number of electron 560.0000088 magnetization
augmentation part 41.7004768 magnetization
Broyden mixing:
rms(total) = 0.30315E-01 rms(broyden)= 0.30312E-01
rms(prec ) = 0.34718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3969
6.3669 5.1149 2.5643 2.9872 2.4098 1.2062 1.2062 1.7937 1.7937 1.8293
1.2520 1.2520 0.9148 0.9148 1.0283 1.0283 0.9801 0.9801 0.7097 0.7097
0.8605 0.6544 0.6544 0.6267 0.6267 0.5407 0.5407 0.0747 0.0747 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78149.60896634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92633534
PAW double counting = 82301.75420541 -81905.27615119
entropy T*S EENTRO = 0.02927587
eigenvalues EBANDS = -5203.83450601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16591390 eV
energy without entropy = -845.19518977 energy(sigma->0) = -845.17567252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3070720E-03 (-0.1315228E-04)
number of electron 560.0000088 magnetization
augmentation part 41.7005044 magnetization
Broyden mixing:
rms(total) = 0.30497E-01 rms(broyden)= 0.30497E-01
rms(prec ) = 0.35000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
6.3937 5.0922 2.5664 2.9933 2.4039 1.2062 1.2062 1.7730 1.7730 1.8580
1.2591 1.2591 0.9197 0.9197 1.0327 1.0327 0.9813 0.9813 0.7112 0.7112
0.8624 0.6579 0.6579 0.6262 0.6262 0.5213 0.5213 0.2661 0.2661 0.2089
0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78149.26751306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92620961
PAW double counting = 82299.72315442 -81903.24530806
entropy T*S EENTRO = 0.02883299
eigenvalues EBANDS = -5204.17548988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16622097 eV
energy without entropy = -845.19505396 energy(sigma->0) = -845.17583196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.2361165E-03 (-0.1244919E-05)
number of electron 560.0000088 magnetization
augmentation part 41.7004783 magnetization
Broyden mixing:
rms(total) = 0.30199E-01 rms(broyden)= 0.30199E-01
rms(prec ) = 0.34689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
6.5773 4.6761 2.6051 2.9742 2.3699 1.2066 1.2066 1.9705 1.6532 1.6532
1.2892 1.2892 0.6959 0.6959 0.9452 0.9452 1.0273 1.0273 0.9683 0.9683
0.7157 0.7157 0.7909 0.7797 0.6596 0.6596 0.5807 0.5813 0.5813 0.2479
0.3737 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78149.08350818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92598888
PAW double counting = 82298.45842219 -81901.98112657
entropy T*S EENTRO = 0.02855026
eigenvalues EBANDS = -5204.35867668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16645708 eV
energy without entropy = -845.19500734 energy(sigma->0) = -845.17597384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.1669813E-02 (-0.2693524E-04)
number of electron 560.0000088 magnetization
augmentation part 41.7002809 magnetization
Broyden mixing:
rms(total) = 0.23651E-01 rms(broyden)= 0.23628E-01
rms(prec ) = 0.27254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
6.7798 4.6426 2.6381 3.0474 2.3817 2.3817 1.2070 1.2070 1.5343 1.5343
0.8730 0.8730 1.1829 1.1829 1.0366 1.0366 0.9292 0.9292 0.8730 0.8730
0.7676 0.7676 0.7029 0.7029 0.8310 0.6620 0.6620 0.6435 0.6435 0.4602
0.4253 0.4253 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78147.76529515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92525779
PAW double counting = 82291.09475997 -81894.62111104
entropy T*S EENTRO = 0.02529370
eigenvalues EBANDS = -5205.67092519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16812690 eV
energy without entropy = -845.19342060 energy(sigma->0) = -845.17655813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2710800E-03 (-0.2185330E-04)
number of electron 560.0000088 magnetization
augmentation part 41.7001720 magnetization
Broyden mixing:
rms(total) = 0.23882E-01 rms(broyden)= 0.23882E-01
rms(prec ) = 0.27922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
6.9752 4.4733 2.7044 3.0628 2.3846 2.3846 1.2072 1.2072 1.0705 1.0705
1.5249 1.5249 0.7523 0.7523 1.1338 1.1338 0.7482 0.7482 1.0409 1.0409
0.8604 0.8604 0.9139 0.9139 0.7984 0.7050 0.7050 0.6738 0.6738 0.4899
0.4899 0.4249 0.4249 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78148.01450495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92677267
PAW double counting = 82280.78011705 -81884.31150160
entropy T*S EENTRO = 0.02594937
eigenvalues EBANDS = -5205.41912354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16839798 eV
energy without entropy = -845.19434735 energy(sigma->0) = -845.17704777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3649967E-03 (-0.5477054E-05)
number of electron 560.0000088 magnetization
augmentation part 41.7005561 magnetization
Broyden mixing:
rms(total) = 0.26370E-01 rms(broyden)= 0.26368E-01
rms(prec ) = 0.30666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
7.0358 4.1114 2.8211 3.0985 2.4374 2.4374 1.2073 1.2073 1.4404 1.4404
1.5175 1.5175 0.7190 0.7190 1.1112 1.1112 0.7398 0.7398 1.0400 1.0400
0.8601 0.8601 0.9088 0.9088 0.7842 0.7842 0.7909 0.6379 0.6379 0.5425
0.5425 0.4583 0.2497 0.4071 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78148.51701349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92507735
PAW double counting = 82286.20703908 -81889.73779742
entropy T*S EENTRO = 0.02696593
eigenvalues EBANDS = -5204.91619745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16803298 eV
energy without entropy = -845.19499891 energy(sigma->0) = -845.17702162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1428738E-03 (-0.1267855E-04)
number of electron 560.0000088 magnetization
augmentation part 41.7009362 magnetization
Broyden mixing:
rms(total) = 0.28211E-01 rms(broyden)= 0.28211E-01
rms(prec ) = 0.32423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
7.0648 4.1245 2.8420 3.1325 2.4398 2.4398 1.6062 1.6062 1.2073 1.2073
1.5262 1.5262 0.7076 0.7076 1.1396 1.1396 1.0509 1.0509 0.7352 0.7352
0.8750 0.8750 0.9093 0.9093 0.8476 0.6883 0.6883 0.6321 0.6321 0.6148
0.6148 0.4105 0.4105 0.4484 0.4484 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78148.79662209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92362900
PAW double counting = 82292.62538324 -81896.15514089
entropy T*S EENTRO = 0.02721493
eigenvalues EBANDS = -5204.63624731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16789011 eV
energy without entropy = -845.19510504 energy(sigma->0) = -845.17696175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) : 0.6763838E-03 (-0.2017724E-05)
number of electron 560.0000088 magnetization
augmentation part 41.7009444 magnetization
Broyden mixing:
rms(total) = 0.30822E-01 rms(broyden)= 0.30819E-01
rms(prec ) = 0.35449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
7.1088 4.1536 2.8134 3.1316 2.4621 2.4621 1.2073 1.2073 1.5324 1.5324
1.5110 1.5110 0.5894 0.7375 0.7375 1.1241 1.1241 1.0558 1.0558 0.7376
0.7376 0.8796 0.8796 0.8869 0.8869 0.8872 0.7397 0.7397 0.6282 0.6282
0.6071 0.6071 0.4119 0.4119 0.4728 0.4728 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78149.36566372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92417755
PAW double counting = 82292.54253355 -81896.07306209
entropy T*S EENTRO = 0.02873600
eigenvalues EBANDS = -5204.06782803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16721372 eV
energy without entropy = -845.19594972 energy(sigma->0) = -845.17679239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.2412154E-03 (-0.2057744E-05)
number of electron 560.0000088 magnetization
augmentation part 41.7009026 magnetization
Broyden mixing:
rms(total) = 0.29293E-01 rms(broyden)= 0.29292E-01
rms(prec ) = 0.33693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
7.1080 4.1247 2.8538 3.1169 2.4763 2.4763 1.6121 1.6121 1.2073 1.2073
1.5381 1.5381 0.7280 0.7280 0.8147 0.8147 1.1104 1.1104 1.0605 1.0605
0.7429 0.7429 0.9866 0.8795 0.8795 0.8436 0.8436 0.7681 0.7681 0.6255
0.6255 0.5913 0.5913 0.4128 0.4128 0.4809 0.4809 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78149.14363991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92453938
PAW double counting = 82293.35889762 -81896.88852727
entropy T*S EENTRO = 0.02781509
eigenvalues EBANDS = -5204.29043287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16745494 eV
energy without entropy = -845.19527003 energy(sigma->0) = -845.17672663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1567649E-05 (-0.8133933E-06)
number of electron 560.0000088 magnetization
augmentation part 41.7009026 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.12672203
-Hartree energ DENC = -78149.17182013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92452444
PAW double counting = 82293.37614185 -81896.90577626
entropy T*S EENTRO = 0.02790465
eigenvalues EBANDS = -5204.26232093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16745337 eV
energy without entropy = -845.19535802 energy(sigma->0) = -845.17675492
--------------------------------------------------------------------------------------------------------
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 -90.1582 2 -90.2086 3 -89.9868 4 -89.9772 5 -89.8875
6 -90.1880 7 -90.1650 8 -90.0531 9 -90.1564 10 -89.9247
11 -89.9550 12 -90.2437 13 -90.1772 14 -90.1002 15 -90.3040
16 -90.1886 17 -90.9755 18 -89.9932 19 -90.1894 20 -90.1580
21 -90.2327 22 -90.1001 23 -90.0872 24 -90.3677 25 -89.9764
26 -90.3817 27 -90.1552 28 -91.0306 29 -90.6071 30 -90.3128
31 -90.5480 32 -75.4944 33 -76.1317 34 -76.0867 35 -75.7530
36 -76.5142 37 -75.9376 38 -76.0821 39 -75.6611 40 -76.0575
41 -76.0173 42 -76.0632 43 -75.4706 44 -76.0690 45 -76.0601
46 -76.0758 47 -76.4907 48 -75.5219 49 -75.8242 50 -76.0413
51 -75.9625 52 -76.4957 53 -76.0524 54 -76.0965 55 -75.9600
56 -76.0475 57 -76.1142 58 -76.0455 59 -76.1525 60 -76.0033
61 -75.9653 62 -76.3512 63 -75.5293 64 -76.3201 65 -76.0714
66 -76.6772 67 -76.5651 68 -76.2504 69 -76.0488 70 -76.3930
71 -76.0657 72 -76.1558 73 -76.0490 74 -76.3115 75 -76.1441
76 -76.4944 77 -76.1692 78 -76.0290 79 -75.5555 80 -75.9381
81 -76.0321 82 -76.3535 83 -76.5612 84 -76.0726 85 -76.0917
86 -76.7149 87 -76.0451 88 -76.3326 89 -76.0339 90 -76.2451
91 -76.0581 92 -75.8681 93 -76.0766 94 -76.0845 95 -76.1442
96 -76.1844 97 -76.1141 98 -76.1677 99 -75.8819 100 -75.6477
101 -75.9458 102 -38.9819 103 -40.7357 104 -39.0214 105 -40.7096
106 -38.9976 107 -40.7777 108 -39.0310 109 -40.7765 110 -40.1852
111 -40.0696 112 -40.4442 113 -40.0011 114 -39.9801 115 -40.0127
116 -39.7871 117 -39.2242
E-fermi : -1.9818 XC(G=0): -6.1449 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1750 2.00000
2 -21.7376 2.00000
3 -21.5955 2.00000
4 -21.5506 2.00000
5 -21.5062 2.00000
6 -21.4060 2.00000
7 -21.4007 2.00000
8 -21.3696 2.00000
9 -21.3594 2.00000
10 -21.3519 2.00000
11 -21.3467 2.00000
12 -21.2778 2.00000
13 -21.1894 2.00000
14 -21.1566 2.00000
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19 -20.8612 2.00000
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21 -20.8431 2.00000
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24 -20.7007 2.00000
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26 -20.4720 2.00000
27 -20.4268 2.00000
28 -20.3934 2.00000
29 -20.3707 2.00000
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31 -20.3500 2.00000
32 -20.3346 2.00000
33 -20.2560 2.00000
34 -20.1874 2.00000
35 -20.1661 2.00000
36 -20.1305 2.00000
37 -20.1003 2.00000
38 -20.0702 2.00000
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40 -20.0235 2.00000
41 -19.9723 2.00000
42 -19.9403 2.00000
43 -19.9088 2.00000
44 -19.8873 2.00000
45 -19.8732 2.00000
46 -19.8413 2.00000
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48 -19.7941 2.00000
49 -19.7825 2.00000
50 -19.7736 2.00000
51 -19.7656 2.00000
52 -19.7639 2.00000
53 -19.7533 2.00000
54 -19.7485 2.00000
55 -19.7284 2.00000
56 -19.7141 2.00000
57 -19.7121 2.00000
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60 -19.6877 2.00000
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63 -19.6562 2.00000
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65 -19.6240 2.00000
66 -19.5958 2.00000
67 -19.5650 2.00000
68 -19.4959 2.00000
69 -19.3053 2.00000
70 -19.1240 2.00000
71 -11.5775 2.00000
72 -11.1504 2.00000
73 -10.9898 2.00000
74 -10.8590 2.00000
75 -10.8372 2.00000
76 -10.7599 2.00000
77 -10.7541 2.00000
78 -10.7028 2.00000
79 -10.6650 2.00000
80 -10.6270 2.00000
81 -10.3554 2.00000
82 -10.1315 2.00000
83 -10.0256 2.00000
84 -10.0035 2.00000
85 -9.8457 2.00000
86 -9.8101 2.00000
87 -9.7711 2.00000
88 -9.7549 2.00000
89 -9.7150 2.00000
90 -9.6298 2.00000
91 -9.5839 2.00000
92 -9.4457 2.00000
93 -9.2880 2.00000
94 -8.9850 2.00000
95 -8.9599 2.00000
96 -8.8848 2.00000
97 -8.8527 2.00000
98 -8.7866 2.00000
99 -8.7258 2.00000
100 -8.6484 2.00000
101 -8.6224 2.00000
102 -8.5785 2.00000
103 -8.5264 2.00000
104 -8.3264 2.00000
105 -8.3041 2.00000
106 -8.2361 2.00000
107 -8.1344 2.00000
108 -8.0797 2.00000
109 -8.0764 2.00000
110 -8.0564 2.00000
111 -8.0362 2.00000
112 -8.0161 2.00000
113 -7.9682 2.00000
114 -7.9337 2.00000
115 -7.9232 2.00000
116 -7.8884 2.00000
117 -7.8687 2.00000
118 -7.8380 2.00000
119 -7.8326 2.00000
120 -7.7884 2.00000
121 -7.7706 2.00000
122 -7.6962 2.00000
123 -7.6593 2.00000
124 -7.6493 2.00000
125 -7.6337 2.00000
126 -7.5987 2.00000
127 -7.5917 2.00000
128 -7.5548 2.00000
129 -7.5308 2.00000
130 -7.4531 2.00000
131 -7.4285 2.00000
132 -7.4225 2.00000
133 -7.3947 2.00000
134 -7.3644 2.00000
135 -7.2888 2.00000
136 -7.2566 2.00000
137 -7.1681 2.00000
138 -7.0973 2.00000
139 -6.9710 2.00000
140 -6.8433 2.00000
141 -6.6878 2.00000
142 -6.3443 2.00000
143 -5.9972 2.00000
144 -5.7922 2.00000
145 -5.7324 2.00000
146 -5.7113 2.00000
147 -5.6161 2.00000
148 -5.5474 2.00000
149 -5.4921 2.00000
150 -5.4658 2.00000
151 -5.4592 2.00000
152 -5.4469 2.00000
153 -5.4098 2.00000
154 -5.3915 2.00000
155 -5.3733 2.00000
156 -5.3287 2.00000
157 -5.3186 2.00000
158 -5.2793 2.00000
159 -5.2630 2.00000
160 -5.2434 2.00000
161 -5.2029 2.00000
162 -5.1865 2.00000
163 -5.1727 2.00000
164 -5.1540 2.00000
165 -5.1383 2.00000
166 -5.0632 2.00000
167 -5.0546 2.00000
168 -5.0078 2.00000
169 -4.9653 2.00000
170 -4.9511 2.00000
171 -4.9295 2.00000
172 -4.8908 2.00000
173 -4.8791 2.00000
174 -4.8771 2.00000
175 -4.8323 2.00000
176 -4.8109 2.00000
177 -4.7846 2.00000
178 -4.7654 2.00000
179 -4.7215 2.00000
180 -4.7013 2.00000
181 -4.6806 2.00000
182 -4.6745 2.00000
183 -4.6541 2.00000
184 -4.6349 2.00000
185 -4.5954 2.00000
186 -4.5904 2.00000
187 -4.5699 2.00000
188 -4.5642 2.00000
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190 -4.5040 2.00000
191 -4.4841 2.00000
192 -4.4732 2.00000
193 -4.4556 2.00000
194 -4.4092 2.00000
195 -4.3903 2.00000
196 -4.3710 2.00000
197 -4.3565 2.00000
198 -4.3169 2.00000
199 -4.2818 2.00000
200 -4.2679 2.00000
201 -4.2341 2.00000
202 -4.2053 2.00000
203 -4.1948 2.00000
204 -4.1806 2.00000
205 -4.1696 2.00000
206 -4.1626 2.00000
207 -4.1270 2.00000
208 -4.1107 2.00000
209 -4.0755 2.00000
210 -4.0626 2.00000
211 -4.0520 2.00000
212 -4.0118 2.00000
213 -3.9561 2.00000
214 -3.9432 2.00000
215 -3.9216 2.00000
216 -3.8977 2.00000
217 -3.8841 2.00000
218 -3.8403 2.00000
219 -3.8264 2.00000
220 -3.8139 2.00000
221 -3.7930 2.00000
222 -3.7666 2.00000
223 -3.7129 2.00000
224 -3.7023 2.00000
225 -3.6761 2.00000
226 -3.6645 2.00000
227 -3.6399 2.00000
228 -3.6283 2.00000
229 -3.6060 2.00000
230 -3.5949 2.00000
231 -3.5720 2.00000
232 -3.5463 2.00000
233 -3.5172 2.00000
234 -3.4822 2.00000
235 -3.4584 2.00000
236 -3.4492 2.00000
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238 -3.4312 2.00000
239 -3.4235 2.00000
240 -3.3842 2.00000
241 -3.3468 2.00000
242 -3.3366 2.00000
243 -3.3242 2.00000
244 -3.2871 2.00000
245 -3.2424 2.00000
246 -3.2291 2.00000
247 -3.2178 2.00000
248 -3.1980 2.00000
249 -3.1719 2.00000
250 -3.1459 2.00000
251 -3.1454 2.00000
252 -3.1165 2.00000
253 -3.0926 2.00000
254 -3.0680 2.00000
255 -3.0464 2.00000
256 -3.0257 2.00000
257 -3.0199 2.00000
258 -3.0090 2.00000
259 -2.9852 2.00000
260 -2.9648 2.00000
261 -2.9446 2.00000
262 -2.9324 2.00000
263 -2.9162 2.00000
264 -2.8784 2.00000
265 -2.8379 2.00000
266 -2.8118 2.00000
267 -2.7911 2.00000
268 -2.7520 2.00000
269 -2.7344 2.00000
270 -2.7157 2.00000
271 -2.6758 2.00001
272 -2.6170 2.00007
273 -2.6022 2.00010
274 -2.5694 2.00026
275 -2.5255 2.00083
276 -2.5079 2.00127
277 -2.4661 2.00327
278 -2.4489 2.00468
279 -2.2405 2.06960
280 -2.1254 1.93196
281 2.6887 -0.00000
282 3.0807 -0.00000
283 3.6296 0.00000
284 3.9861 0.00000
285 4.3475 0.00000
286 4.3742 0.00000
287 4.4834 0.00000
288 4.6231 0.00000
289 4.6433 0.00000
290 4.7877 0.00000
291 4.9971 0.00000
292 5.0238 0.00000
293 5.0695 0.00000
294 5.1217 0.00000
295 5.2667 0.00000
296 5.2907 0.00000
297 5.3737 0.00000
298 5.4100 0.00000
299 5.4840 0.00000
300 5.5389 0.00000
301 5.5573 0.00000
302 5.6673 0.00000
303 5.7751 0.00000
304 5.8780 0.00000
305 5.8838 0.00000
306 5.9055 0.00000
307 5.9763 0.00000
308 6.0481 0.00000
309 6.0808 0.00000
310 6.1566 0.00000
311 6.2019 0.00000
312 6.2367 0.00000
313 6.2682 0.00000
314 6.3634 0.00000
315 6.3924 0.00000
316 6.4185 0.00000
317 6.4358 0.00000
318 6.4867 0.00000
319 6.5109 0.00000
320 6.5361 0.00000
321 6.5993 0.00000
322 6.6171 0.00000
323 6.6246 0.00000
324 6.6490 0.00000
325 6.6781 0.00000
326 6.6960 0.00000
327 6.7562 0.00000
328 6.7669 0.00000
329 6.8303 0.00000
330 6.8493 0.00000
331 6.8628 0.00000
332 6.9287 0.00000
333 6.9437 0.00000
334 6.9540 0.00000
335 6.9967 0.00000
336 7.0210 0.00000
337 7.0579 0.00000
338 7.0713 0.00000
339 7.1131 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1580 2.00000
2 -21.6860 2.00000
3 -21.6459 2.00000
4 -21.5780 2.00000
5 -21.5030 2.00000
6 -21.4607 2.00000
7 -21.4283 2.00000
8 -21.3399 2.00000
9 -21.3161 2.00000
10 -21.2819 2.00000
11 -21.2727 2.00000
12 -21.2449 2.00000
13 -21.2403 2.00000
14 -21.1917 2.00000
15 -21.1413 2.00000
16 -21.1244 2.00000
17 -21.0053 2.00000
18 -20.9808 2.00000
19 -20.8388 2.00000
20 -20.7989 2.00000
21 -20.7818 2.00000
22 -20.6904 2.00000
23 -20.6486 2.00000
24 -20.5833 2.00000
25 -20.5590 2.00000
26 -20.4936 2.00000
27 -20.4844 2.00000
28 -20.4441 2.00000
29 -20.4178 2.00000
30 -20.3305 2.00000
31 -20.2574 2.00000
32 -20.2469 2.00000
33 -20.2440 2.00000
34 -20.2119 2.00000
35 -20.1740 2.00000
36 -20.1441 2.00000
37 -20.0958 2.00000
38 -20.0693 2.00000
39 -20.0143 2.00000
40 -19.9812 2.00000
41 -19.9622 2.00000
42 -19.9456 2.00000
43 -19.9183 2.00000
44 -19.8992 2.00000
45 -19.8740 2.00000
46 -19.8387 2.00000
47 -19.8324 2.00000
48 -19.8026 2.00000
49 -19.7986 2.00000
50 -19.7842 2.00000
51 -19.7727 2.00000
52 -19.7688 2.00000
53 -19.7637 2.00000
54 -19.7532 2.00000
55 -19.7377 2.00000
56 -19.7295 2.00000
57 -19.7250 2.00000
58 -19.7150 2.00000
59 -19.6981 2.00000
60 -19.6946 2.00000
61 -19.6899 2.00000
62 -19.6779 2.00000
63 -19.6713 2.00000
64 -19.6469 2.00000
65 -19.6166 2.00000
66 -19.5927 2.00000
67 -19.5641 2.00000
68 -19.4966 2.00000
69 -19.3066 2.00000
70 -19.1262 2.00000
71 -11.3501 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57648.48991 57520.41329-69015.96490 -28.62734 361.16481 -93.91953
Hartree 67725.10657 67335.16103-56883.01275 21.61512 395.13148 -53.07281
E(xc) -2610.82034 -2609.44812 -2610.35564 0.70446 -0.13944 -0.27093
Local ************************118002.92738 26.19229 -772.69266 117.25466
n-local -802.52784 -795.06067 -782.44496 -10.19908 -3.94455 0.36293
augment 336.37314 332.07084 329.76356 0.03944 1.39894 1.84558
Kinetic 10541.96054 10475.07098 10431.74941 -0.28004 21.40528 25.69069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5142745 -23.4777966 -43.7407236 9.4448452 2.3238476 -2.1094070
in kB -13.3347514 -16.9096867 -31.5038903 6.8025707 1.6737318 -1.5192828
external PRESSURE = -20.5827761 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
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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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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0.271E-02 0.701E+02 0.696E+03 0.424E+00 -.869E+02 -.700E+03 -.347E+00 0.168E+02 0.349E+01 -.227E-02 -.926E-03 -.119E+00
0.704E+01 0.618E+02 -.127E+03 -.110E+02 -.778E+02 0.112E+03 0.537E+01 0.157E+02 0.123E+02 -.193E+00 -.322E-01 0.457E-01
0.547E+01 -.823E+02 0.643E+03 -.828E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.506E+01 -.398E-02 -.563E-03 -.116E+00
-.918E+01 -.145E+03 -.319E+03 0.196E+01 0.165E+03 0.333E+03 0.723E+01 -.210E+02 -.138E+02 0.233E-01 0.577E-01 0.136E+00
-.312E+02 0.591E+02 0.147E+03 0.364E+02 -.742E+02 -.135E+03 -.524E+01 0.152E+02 -.120E+02 -.477E-02 -.171E-01 -.737E-01
0.874E+01 0.210E+03 -.907E+03 -.157E+02 -.233E+03 0.921E+03 0.710E+01 0.234E+02 -.149E+02 0.290E-01 0.349E-01 0.297E+00
-.145E+02 -.616E+02 0.290E+03 0.179E+02 0.779E+02 -.299E+03 -.336E+01 -.163E+02 0.887E+01 0.186E-01 -.116E-01 -.107E+00
0.777E+02 0.129E+03 -.998E+03 -.901E+02 -.133E+03 0.103E+04 0.120E+02 0.340E+01 -.291E+02 0.145E+00 0.676E-01 0.436E+00
0.707E+02 -.470E+02 0.905E+03 -.928E+02 0.411E+02 -.929E+03 0.222E+02 0.591E+01 0.238E+02 0.349E-02 -.103E-02 -.125E+00
0.458E+02 -.588E+02 -.110E+03 -.570E+02 0.709E+02 0.125E+03 0.110E+02 -.121E+02 -.155E+02 0.443E-01 0.480E-01 -.844E-02
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.139E+02 -.128E-01 0.756E-02 -.112E+00
-.226E+02 0.369E+01 -.490E+03 0.249E+02 -.189E+02 0.480E+03 -.230E+01 0.153E+02 0.103E+02 -.555E-01 -.327E-01 0.256E+00
-.551E+02 0.821E+02 0.857E+03 0.508E+02 -.111E+03 -.840E+03 0.439E+01 0.289E+02 -.167E+02 -.955E-03 0.167E-02 -.124E+00
-.604E+02 -.363E+02 0.813E+02 0.754E+02 0.483E+02 -.942E+02 -.151E+02 -.119E+02 0.128E+02 0.129E-01 -.285E-03 -.270E-01
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.915E-02 -.152E-02 -.997E-01
-.107E+03 0.577E+02 -.649E+03 0.125E+03 -.649E+02 0.657E+03 -.189E+02 0.728E+01 -.730E+01 -.742E-01 -.486E-01 0.197E+00
0.450E+01 0.491E+02 0.702E+03 -.456E+01 -.641E+02 -.706E+03 0.150E+00 0.150E+02 0.370E+01 -.147E-02 0.133E-02 -.116E+00
0.445E+02 0.632E+02 -.180E+03 -.583E+02 -.769E+02 0.164E+03 0.131E+02 0.140E+02 0.174E+02 -.611E-01 0.347E-02 0.686E-01
0.115E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.408E+01 -.373E-02 -.392E-03 -.112E+00
0.246E+02 0.161E+02 -.388E+03 -.346E+02 -.942E+01 0.400E+03 0.998E+01 -.664E+01 -.122E+02 0.352E-01 -.419E-01 0.109E+00
-.362E+02 0.227E+02 0.128E+03 0.460E+02 -.302E+02 -.113E+03 -.974E+01 0.741E+01 -.145E+02 -.280E-01 0.187E-01 -.719E-01
0.268E+02 -.977E+02 -.630E+03 -.408E+02 0.959E+02 0.609E+03 0.141E+02 0.185E+01 0.200E+02 -.535E-01 -.838E-01 0.551E+00
-.231E+02 -.528E+02 0.302E+03 0.288E+02 0.658E+02 -.313E+03 -.566E+01 -.131E+02 0.112E+02 0.141E-01 0.129E-01 -.899E-01
0.963E+02 -.152E+03 -.803E+03 -.986E+02 0.159E+03 0.810E+03 0.154E+01 -.655E+01 -.787E+01 0.216E+00 -.442E-01 0.567E+00
0.212E+02 0.111E+03 -.933E+03 -.229E+02 -.115E+03 0.949E+03 0.156E+01 0.340E+01 -.158E+02 0.184E+00 0.304E+00 0.523E+00
-.227E+00 0.415E+01 -.485E+03 -.214E+02 0.184E+02 0.477E+03 0.214E+02 -.224E+02 0.743E+01 0.203E+00 0.106E+00 0.347E+00
-.887E+02 -.170E+03 -.948E+03 0.116E+03 0.163E+03 0.975E+03 -.271E+02 0.733E+01 -.268E+02 -.120E+00 -.157E+00 0.257E+00
-.894E+02 0.880E+01 -.925E+03 0.111E+03 0.219E+02 0.935E+03 -.219E+02 -.308E+02 -.103E+02 -.394E-01 0.997E-01 0.342E+00
0.967E+02 -.155E+03 -.713E+03 -.107E+03 0.178E+03 0.687E+03 0.101E+02 -.236E+02 0.254E+02 0.471E-02 0.146E-02 0.329E+00
-.883E+02 0.441E+02 -.927E+03 0.677E+02 -.592E+02 0.952E+03 0.206E+02 0.151E+02 -.248E+02 -.958E-01 0.183E+00 0.989E-01
0.140E+03 -.108E+03 -.853E+03 -.157E+03 0.937E+02 0.853E+03 0.171E+02 0.128E+02 0.948E+00 0.305E+00 -.113E+00 0.103E+00
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.218E-03 0.747E-03 -.206E-01
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.254E-02 0.191E-02 -.260E-01
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.316E-03 0.628E-03 -.212E-01
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.252E-02 0.966E-03 -.262E-01
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.519E-03 0.117E-02 -.206E-01
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.177E-02 0.200E-02 -.269E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.698E-03 0.122E-02 -.212E-01
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.188E-02 0.923E-03 -.272E-01
-.325E+02 0.398E+02 -.271E+02 0.381E+02 -.430E+02 0.225E+02 -.562E+01 0.315E+01 0.453E+01 0.353E-01 -.308E-02 0.278E-01
0.456E+02 0.546E+02 -.960E+02 -.513E+02 -.592E+02 0.927E+02 0.578E+01 0.463E+01 0.333E+01 -.311E-01 -.236E-01 0.376E-01
0.464E+02 -.780E+02 -.146E+03 -.513E+02 0.848E+02 0.145E+03 0.496E+01 -.671E+01 0.522E+00 -.130E-01 -.217E-01 0.423E-01
-.238E+02 0.751E+02 -.162E+03 0.262E+02 -.827E+02 0.162E+03 -.237E+01 0.770E+01 -.402E+00 -.489E-02 0.172E-01 0.624E-01
0.352E+02 -.436E+01 -.195E+03 -.400E+02 0.178E+01 0.202E+03 0.482E+01 0.251E+01 -.625E+01 -.279E-02 -.482E-03 0.547E-01
-.926E+02 -.202E+02 -.151E+03 0.101E+03 0.226E+02 0.151E+03 -.812E+01 -.221E+01 -.302E+00 -.182E+00 -.435E-01 0.180E-01
-.281E+02 -.216E+02 -.177E+03 0.308E+02 0.225E+02 0.181E+03 -.386E+01 -.124E+00 -.563E+01 0.330E-02 -.397E-01 -.999E-01
0.484E+02 -.622E+02 -.115E+03 -.503E+02 0.645E+02 0.111E+03 0.200E+01 -.169E+01 0.402E+01 0.638E-01 -.486E-01 0.120E+00
-----------------------------------------------------------------------------------------------
-.115E+03 -.798E+02 0.614E+02 0.306E-12 -.256E-12 0.810E-12 0.115E+03 0.795E+02 -.659E+02 0.535E+00 0.373E+00 0.453E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.006984 0.102617 0.185590
3.61639 1.20186 7.19583 -0.065827 -0.049506 0.030293
2.95618 0.86363 14.26305 -0.041670 -0.051314 0.016835
0.95336 3.86737 3.50655 -0.011477 -0.029200 0.075320
0.88511 3.71588 10.83686 0.120618 0.490875 -0.288920
3.39957 3.60760 5.35624 -0.009438 0.010404 0.017632
3.35163 3.39219 12.58492 -0.162333 -0.191383 -0.197815
1.23036 6.14443 8.94875 -0.119601 -0.226132 0.324957
3.67381 6.07690 7.18436 -0.024334 0.001670 0.140084
3.21746 5.76843 14.46838 0.262781 -0.158841 0.240066
1.08088 8.72505 3.43409 -0.003113 -0.002514 0.061075
0.83505 8.52989 10.86021 0.315619 -0.156982 0.004311
3.47900 8.48857 5.35309 -0.011006 -0.033774 0.025232
3.34809 8.17214 12.63249 0.006337 0.103844 -0.038348
6.06295 1.68164 9.06016 0.024417 -0.034876 -0.108970
8.44711 0.95776 7.22042 0.080288 -0.015019 -0.006350
7.91190 1.19186 14.45645 0.037880 0.054459 -0.015563
5.78885 3.58967 3.47989 0.043502 -0.031786 0.089474
5.82152 4.13223 10.79981 -0.271092 0.804497 -0.098203
8.22723 3.38064 5.37634 0.026581 0.041625 0.015679
8.14847 3.44185 12.55850 -0.131677 0.009110 -0.042947
6.13485 6.60862 9.02305 -0.059972 -0.061657 0.202328
8.50944 5.88563 7.14719 0.072892 0.036777 0.118610
7.92948 6.39374 15.26496 0.234561 0.046376 -0.072059
5.86005 8.46696 3.45793 0.044380 0.004993 0.107611
5.72428 9.00627 10.85230 0.380204 -0.661628 0.691473
8.32562 8.27961 5.30484 0.006155 0.005062 -0.006405
8.17563 8.33456 12.77019 -0.055774 0.155052 -0.100148
9.40100 3.77791 15.24709 -0.035987 -0.137178 -0.005227
5.27443 2.16411 15.24964 -0.151219 -0.275541 -0.271317
5.54887 5.01995 16.54046 -0.441298 0.168694 0.224280
0.67119 0.16173 2.42132 -0.007631 -0.008457 -0.018546
0.76780 0.29346 10.27278 -0.115084 0.010470 -0.094413
2.91128 2.35946 6.28834 0.001776 0.032564 -0.015305
2.94581 1.83028 12.94276 0.001780 -0.072482 0.065917
1.47831 2.63152 2.52086 0.013797 0.030249 -0.029638
1.49556 2.70844 9.72226 -0.033146 -0.181644 -0.133517
4.04844 4.78404 6.27610 0.022142 -0.097057 -0.056921
3.48961 4.26840 13.95634 -0.072556 -0.315924 -0.285799
4.50654 3.02370 4.31286 0.051834 -0.019666 -0.040646
4.34341 3.66693 11.26079 -0.444567 -0.632033 1.300709
2.14386 4.25717 4.55451 -0.062498 0.024806 -0.031692
1.91184 3.96181 12.03942 -0.032283 0.039308 -0.123685
2.57870 0.69806 8.34730 0.047281 -0.006515 -0.066835
1.46841 0.69901 14.92534 0.124507 0.007628 -0.033209
0.11021 1.42344 7.87481 -0.059904 0.019125 -0.075753
8.73077 2.25052 15.42456 0.009978 0.073220 0.021018
0.46855 5.08377 2.57039 -0.002610 0.002020 -0.013202
0.66453 5.14960 10.10374 -0.252170 0.176037 -0.488205
2.97805 7.24526 6.28421 -0.017425 0.073377 -0.056820
3.69802 6.70868 13.22526 0.152006 0.118353 -0.190306
1.58928 7.44464 2.49881 0.012083 -0.013941 -0.026031
1.37728 7.59736 9.65529 -0.030412 0.103130 -0.015749
4.08337 9.68223 6.28579 0.020855 -0.053695 -0.028606
3.65056 9.19651 13.85256 -0.027918 0.152764 0.104322
4.61780 7.90053 4.34818 0.037634 0.003316 -0.024946
4.25961 8.49336 11.33067 0.211385 -0.012079 -0.166207
2.24916 9.12422 4.50229 -0.045118 0.026616 -0.024032
1.79956 8.42092 12.17159 0.063671 -0.106478 0.022489
2.67365 5.63953 8.39714 0.078959 0.024177 -0.111537
0.25361 6.27231 7.66067 -0.033555 0.062379 -0.122330
8.98333 5.24994 15.90492 0.114442 -0.118015 0.086346
5.41072 9.63904 2.44869 0.007065 -0.007550 -0.029048
5.58200 0.79556 10.34351 0.084205 -0.042238 0.201252
7.93904 1.91280 6.00913 -0.031355 0.047917 -0.011096
7.64032 1.95473 13.02626 -0.025908 -0.006856 0.038697
6.31234 2.32119 2.53686 -0.013793 0.015352 -0.028513
6.39338 3.17739 9.61049 0.084143 -0.076886 0.137857
8.53974 4.34863 6.64330 -0.015757 -0.111179 -0.083659
8.96735 4.18066 13.72715 0.061951 0.033720 0.018687
9.47558 3.22251 4.35528 0.077383 -0.023752 -0.050144
9.19630 3.19497 11.41241 1.169170 -0.316800 -1.832382
6.95325 3.96298 4.55802 -0.070314 0.017853 -0.037763
6.85711 4.25156 12.05321 0.033215 -0.016052 -0.013150
7.36775 0.96360 8.43014 -0.067282 0.018879 0.029874
6.48574 1.00264 15.26659 0.200624 0.052739 0.091556
4.92637 1.82554 7.91693 0.046273 0.009551 0.033593
3.84413 1.44830 15.51870 -0.283669 -0.097310 -0.043623
5.37401 4.77851 2.47698 -0.007163 0.014634 -0.052341
5.70209 5.65574 10.26315 -0.183490 0.091525 -0.377412
8.02405 6.79255 5.89061 -0.036815 0.061309 -0.045980
8.12785 6.99554 13.72877 0.020021 0.011346 -0.066868
6.35244 7.18407 2.51896 0.012730 0.005969 -0.032620
6.29235 8.10836 9.62738 -0.002251 0.096420 -0.100383
8.64195 9.21814 6.59683 0.006889 -0.051402 -0.031500
8.63245 9.53735 13.90912 -0.170902 0.053146 0.112627
9.57290 8.14634 4.28435 0.087422 -0.022356 -0.036975
9.10077 8.08767 11.38626 -0.771679 0.322417 1.782711
7.05564 8.87635 4.48975 -0.085907 0.044971 -0.056143
6.73412 8.84005 12.16520 0.024844 -0.043852 -0.003542
7.53745 6.07474 8.42896 -0.002096 -0.014529 -0.052730
6.48621 5.68663 15.35873 0.132287 -0.007785 -0.339240
5.04257 6.65376 7.83014 -0.019931 0.018586 -0.093788
4.12939 5.77837 15.85770 -0.500427 0.383274 0.044245
5.36956 3.41803 16.23898 0.052408 -0.225598 0.118917
5.27522 2.62176 13.66660 -0.021282 0.193081 -0.183984
8.07830 7.58738 16.36901 0.162677 0.202208 0.229832
1.18140 3.56689 15.76730 -0.035483 -0.011102 0.000179
1.70108 6.29531 14.73119 0.034531 0.144421 0.202969
6.51221 4.88931 17.90204 -0.042249 0.095867 0.373257
4.31287 5.96681 18.09763 1.001923 -1.606246 1.225346
0.97890 1.10553 2.51757 0.001681 -0.019387 -0.004108
1.91994 2.91559 1.70414 0.004685 -0.016568 0.013212
0.90863 5.97807 2.57133 0.005894 0.001097 0.001915
2.02044 7.69333 1.66475 -0.003691 -0.011767 0.030050
5.74587 0.83143 2.53578 0.003855 -0.015349 -0.018693
6.68857 2.58671 1.68167 0.001800 -0.012099 0.017266
5.74850 5.70069 2.54215 0.013076 0.010464 0.002024
6.74205 7.43679 1.66582 0.007740 -0.017694 0.026543
5.98656 2.21683 13.12517 0.008780 -0.046626 0.010012
0.78628 0.14099 14.50125 0.035084 0.033663 0.001111
7.49171 8.35401 16.28028 -0.031231 0.098267 -0.000786
1.44836 2.62237 15.80247 -0.039884 0.086263 -0.027144
1.15425 5.98187 15.47232 0.095541 -0.059531 0.119198
7.44268 5.15255 17.90601 0.279404 0.131529 -0.289952
4.89693 6.04007 18.93559 -1.192558 0.698568 -2.207174
3.96894 6.31135 17.15748 0.103184 0.625203 0.642361
-----------------------------------------------------------------------------------
total drift: 0.053347 0.004599 0.031119
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.1674533708 eV
energy without entropy= -845.1953580183 energy(sigma->0) = -845.17675492
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.981 0.498 2.109
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.471 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.624 0.977 0.501 2.103
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.519 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.945 0.469 2.033
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.954 0.479 2.055
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.600 0.892 0.433 1.925
29 0.623 0.955 0.473 2.050
30 0.626 0.979 0.500 2.104
31 0.596 0.887 0.440 1.922
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.989 0.006 4.231
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.006 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.236 3.012 0.006 4.255
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.003 0.005 4.240
50 1.235 2.988 0.006 4.228
51 1.235 2.994 0.006 4.236
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.951 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.024 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.240
75 1.232 3.004 0.005 4.241
76 1.241 2.950 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.007 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.971 0.004 4.204
83 1.238 2.973 0.010 4.221
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.945 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.007 0.005 4.244
92 1.240 2.992 0.006 4.238
93 1.231 3.007 0.005 4.242
94 1.235 2.971 0.005 4.211
95 1.229 3.003 0.005 4.237
96 1.244 2.989 0.010 4.244
97 1.243 2.961 0.011 4.215
98 1.245 2.956 0.011 4.212
99 1.241 2.967 0.010 4.219
100 1.243 2.940 0.010 4.194
101 1.229 2.931 0.007 4.167
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.132 0.004 0.000 0.137
117 0.117 0.006 0.000 0.123
--------------------------------------------------
tot 108.02 239.28 16.08 363.37
total amount of memory used by VASP MPI-rank0 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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): 1114.943
User time (sec): 857.670
System time (sec): 257.274
Elapsed time (sec): 1115.748
Maximum memory used (kb): 955256.
Average memory used (kb): N/A
Minor page faults: 396378
Major page faults: 0
Voluntary context switches: 31440