iterations/neb0_image06_iter82_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 04:14:47
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 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.088 0.609- 45 1.63 55 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.66
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.593 0.614- 39 1.61 51 1.63 99 1.64 94 1.66
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.126 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.661 0.654- 92 1.63 97 1.65 82 1.67 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.537 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.581 0.514 0.717- 95 1.66 100 1.69 92 1.69 101 1.71 94 2.12
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.185 0.551- 3 1.64 7 1.65
36 0.151 0.271 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 0.351 0.437 0.595- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.66
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.943 0.592- 14 1.63 3 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.921 0.541 0.679- 29 1.67 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.203 0.557- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.919 0.430 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.438 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.663 0.110 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.389 0.153 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.830 0.719 0.587- 28 1.66 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.879 0.980 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.593 0.662- 24 1.63 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.603 0.675- 117 0.99 10 1.66 31 2.12
95 0.548 0.354 0.696- 30 1.61 31 1.66
96 0.538 0.276 0.584- 110 0.98 30 1.66
97 0.839 0.786 0.700- 112 0.97 24 1.65
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.169 0.652 0.629- 114 0.98 10 1.64
100 0.705 0.493 0.766- 115 0.97 31 1.69
101 0.468 0.575 0.767- 116 0.97 31 1.71
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.610 0.230 0.562- 96 0.98
111 0.078 0.015 0.619- 45 0.98
112 0.775 0.863 0.698- 97 0.97
113 0.149 0.274 0.674- 98 0.98
114 0.121 0.612 0.661- 99 0.98
115 0.795 0.531 0.758- 100 0.97
116 0.520 0.602 0.800- 101 0.97
117 0.375 0.641 0.711- 94 0.99
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)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.301447050 0.088360820 0.608560760
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343306860 0.346051710 0.536367880
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321910510 0.593030590 0.614297300
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342449420 0.840624780 0.538814220
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808776160 0.125546450 0.618161910
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834971120 0.354489430 0.536107870
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812742340 0.661173230 0.653840530
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836901300 0.856585080 0.545530480
0.963248200 0.389545630 0.650980200
0.536666640 0.227602860 0.651998480
0.580507200 0.513603540 0.717075810
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302161000 0.185166560 0.551146150
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.351412170 0.436999900 0.595209260
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195488430 0.406085240 0.513777050
0.263719420 0.072158670 0.356370560
0.149425000 0.071569190 0.636663380
0.010392970 0.146599630 0.336202620
0.895994210 0.232719850 0.658929590
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376824400 0.687741280 0.561733660
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.373903690 0.942997180 0.592025860
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183629830 0.864802240 0.519758080
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921236180 0.540883090 0.679288100
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.780603250 0.203309160 0.557060970
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919348340 0.430386130 0.585993450
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703151140 0.437683100 0.514251680
0.755190000 0.099409530 0.359906590
0.663275400 0.110425830 0.653497530
0.504645980 0.187864810 0.338000330
0.388989430 0.153321190 0.662024820
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829596580 0.719363010 0.587086950
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.879115390 0.979907780 0.595259850
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689420530 0.906919630 0.519188980
0.772605710 0.623934630 0.359856240
0.661029850 0.593485100 0.662446950
0.516571310 0.683355240 0.334295690
0.410674790 0.602962450 0.674504380
0.548410680 0.353611380 0.696022480
0.537852680 0.276178750 0.584010480
0.838957470 0.786308310 0.699827530
0.120206660 0.370477750 0.673023830
0.168537300 0.652237380 0.628740830
0.705130660 0.493201430 0.766495700
0.468406500 0.575489370 0.766858830
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.610450150 0.230287010 0.561950650
0.078142830 0.014963150 0.619238980
0.774963240 0.862807060 0.697700220
0.148967770 0.274182330 0.674230980
0.120719140 0.612431070 0.661469890
0.794765790 0.530764570 0.757547840
0.520179610 0.602431080 0.800263360
0.375063640 0.640920380 0.710678770
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)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30144705 0.08836082 0.60856076
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34330686 0.34605171 0.53636788
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32191051 0.59303059 0.61429730
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34244942 0.84062478 0.53881422
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80877616 0.12554645 0.61816191
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83497112 0.35448943 0.53610787
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81274234 0.66117323 0.65384053
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83690130 0.85658508 0.54553048
0.96324820 0.38954563 0.65098020
0.53666664 0.22760286 0.65199848
0.58050720 0.51360354 0.71707581
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30216100 0.18516656 0.55114615
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35141217 0.43699990 0.59520926
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19548843 0.40608524 0.51377705
0.26371942 0.07215867 0.35637056
0.14942500 0.07156919 0.63666338
0.01039297 0.14659963 0.33620262
0.89599421 0.23271985 0.65892959
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37682440 0.68774128 0.56173366
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37390369 0.94299718 0.59202586
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18362983 0.86480224 0.51975808
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92123618 0.54088309 0.67928810
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78060325 0.20330916 0.55706097
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91934834 0.43038613 0.58599345
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70315114 0.43768310 0.51425168
0.75519000 0.09940953 0.35990659
0.66327540 0.11042583 0.65349753
0.50464598 0.18786481 0.33800033
0.38898943 0.15332119 0.66202482
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82959658 0.71936301 0.58708695
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87911539 0.97990778 0.59525985
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68942053 0.90691963 0.51918898
0.77260571 0.62393463 0.35985624
0.66102985 0.59348510 0.66244695
0.51657131 0.68335524 0.33429569
0.41067479 0.60296245 0.67450438
0.54841068 0.35361138 0.69602248
0.53785268 0.27617875 0.58401048
0.83895747 0.78630831 0.69982753
0.12020666 0.37047775 0.67302383
0.16853730 0.65223738 0.62874083
0.70513066 0.49320143 0.76649570
0.46840650 0.57548937 0.76685883
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61045015 0.23028701 0.56195065
0.07814283 0.01496315 0.61923898
0.77496324 0.86280706 0.69770022
0.14896777 0.27418233 0.67423098
0.12071914 0.61243107 0.66146989
0.79476579 0.53076457 0.75754784
0.52017961 0.60243108 0.80026336
0.37506364 0.64092038 0.71067877
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.93739652 0.86101611 14.25716675
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34529190 3.37203860 12.56585505
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13679902 5.77867984 14.39156057
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33693673 8.19131686 12.62316713
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88097371 1.22336478 14.48209942
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13622578 3.45425844 12.55976362
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91962144 6.44268353 15.31796671
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15503408 8.34683913 12.78051352
9.38619870 3.79585727 15.25095581
5.22945147 2.21783510 15.27481175
5.65664792 5.00471725 16.79942261
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94435348 1.80432221 12.91207564
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.42427264 4.25826687 13.94437208
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90490182 3.95702453 12.03660432
2.56976642 0.70313717 8.34893544
1.45604502 0.69739309 14.91554593
0.10127243 1.42851371 7.87644740
8.73085430 2.26769669 15.43719158
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67189754 6.70157111 13.16011643
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64343720 9.18886628 13.86979240
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78934783 8.42690976 12.17672598
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97682013 5.27053791 15.91414423
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.60644786 1.98110951 13.05064615
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95842442 4.19382017 13.72846703
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85172972 4.26492418 12.04772380
7.35881302 0.96867827 8.43177642
6.46316775 1.07602462 15.30993101
4.91743192 1.83061483 7.91856357
3.79043748 1.49401074 15.50970564
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08385455 7.00970337 13.75408520
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.56638168 9.54853498 13.94555728
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71793426 8.83731509 12.16339328
7.52851727 6.07981869 8.43059684
6.44128639 5.78310873 15.51959516
5.03363615 6.65883213 7.83177245
4.00174657 5.87545906 15.80207277
5.34388916 3.44570244 16.30619193
5.24100863 2.69117412 13.68201064
8.17507005 7.66203979 16.39533543
1.17133216 3.61005375 15.76738692
1.64228138 6.35560975 14.72993897
6.87101879 4.80591256 17.95721598
4.56430283 5.60775258 17.96572327
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.94842161 2.24399032 13.16520000
0.76144874 0.14580572 14.50733267
7.55148980 8.40746809 16.34549749
1.45158962 2.67172036 15.79566765
1.17632593 5.96772432 15.49670491
7.74445218 5.17193981 17.74758838
5.06879658 5.87028122 18.74831391
3.65474013 6.24533328 16.64955481
--------------------------------------------------------------------------------------------------------
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 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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 1342
Maximum index for augmentation-charges 1361 (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) : 0.4238174E+04 (-0.2386134E+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 = 45973.45054189
-Hartree energ DENC = -76083.77076684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12209478
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00077624
eigenvalues EBANDS = -1924.68820622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.17435625 eV
energy without entropy = 4238.17358001 energy(sigma->0) = 4238.17409751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664999E+04 (-0.4567162E+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 = 45973.45054189
-Hartree energ DENC = -76083.77076684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12209478
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02502380
eigenvalues EBANDS = -6589.71117518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.82436515 eV
energy without entropy = -426.84938895 energy(sigma->0) = -426.83270642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5154424E+03 (-0.5131976E+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 = 45973.45054189
-Hartree energ DENC = -76083.77076684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12209478
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09553407
eigenvalues EBANDS = -7105.22410688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.26678658 eV
energy without entropy = -942.36232065 energy(sigma->0) = -942.29863127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233196E+02 (-0.1228562E+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 = 45973.45054189
-Hartree energ DENC = -76083.77076684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12209478
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09767944
eigenvalues EBANDS = -7117.55821048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.59874482 eV
energy without entropy = -954.69642425 energy(sigma->0) = -954.63130463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4056836E+00 (-0.4051603E+00)
number of electron 560.0000222 magnetization
augmentation part 51.8828133 magnetization
Broyden mixing:
rms(total) = 0.81048E+01 rms(broyden)= 0.80992E+01
rms(prec ) = 0.84169E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -76083.77076684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12209478
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09513200
eigenvalues EBANDS = -7117.96134664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.00442841 eV
energy without entropy = -955.09956041 energy(sigma->0) = -955.03613908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078006E+03 (-0.4698334E+02)
number of electron 560.0000187 magnetization
augmentation part 42.2462411 magnetization
Broyden mixing:
rms(total) = 0.37494E+01 rms(broyden)= 0.37471E+01
rms(prec ) = 0.37830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77401.04467886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85575140
PAW double counting = 45796.32656065 -45399.64339213
entropy T*S EENTRO = 0.11042275
eigenvalues EBANDS = -5752.97619633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20381964 eV
energy without entropy = -847.31424239 energy(sigma->0) = -847.24062722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5151432E+00 (-0.1464484E+01)
number of electron 560.0000184 magnetization
augmentation part 41.5642081 magnetization
Broyden mixing:
rms(total) = 0.14704E+01 rms(broyden)= 0.14702E+01
rms(prec ) = 0.14986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
1.2777 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77615.58915872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92548943
PAW double counting = 65240.17543519 -64843.15996779
entropy T*S EENTRO = 0.01534286
eigenvalues EBANDS = -5549.22353026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68867642 eV
energy without entropy = -846.70401928 energy(sigma->0) = -846.69379071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3334633E+00 (-0.1235405E+00)
number of electron 560.0000185 magnetization
augmentation part 41.7674257 magnetization
Broyden mixing:
rms(total) = 0.58644E+00 rms(broyden)= 0.58642E+00
rms(prec ) = 0.60428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
1.0965 1.0965 2.4854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77717.93222787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00583350
PAW double counting = 75541.47555335 -75144.46933677
entropy T*S EENTRO = 0.01166812
eigenvalues EBANDS = -5450.61441634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35521315 eV
energy without entropy = -846.36688126 energy(sigma->0) = -846.35910252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6584313E-01 (-0.5080891E-01)
number of electron 560.0000185 magnetization
augmentation part 41.7028877 magnetization
Broyden mixing:
rms(total) = 0.95741E-01 rms(broyden)= 0.95678E-01
rms(prec ) = 0.10713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
2.5156 1.2042 1.1031 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77843.94157727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.72217915
PAW double counting = 83025.20546329 -82628.75745187
entropy T*S EENTRO = 0.01348312
eigenvalues EBANDS = -5329.69917931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28937002 eV
energy without entropy = -846.30285314 energy(sigma->0) = -846.29386439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3457360E-02 (-0.5698264E-02)
number of electron 560.0000184 magnetization
augmentation part 41.6701839 magnetization
Broyden mixing:
rms(total) = 0.68017E-01 rms(broyden)= 0.68000E-01
rms(prec ) = 0.77799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.5607 1.4537 0.9360 0.9360 1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77865.27247984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22668307
PAW double counting = 82710.38842331 -82313.93177969
entropy T*S EENTRO = 0.01210040
eigenvalues EBANDS = -5308.87657277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28591266 eV
energy without entropy = -846.29801306 energy(sigma->0) = -846.28994612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5269296E-02 (-0.1567627E-02)
number of electron 560.0000184 magnetization
augmentation part 41.6742709 magnetization
Broyden mixing:
rms(total) = 0.34395E-01 rms(broyden)= 0.34385E-01
rms(prec ) = 0.45064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
2.5216 2.1048 1.0177 1.0177 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77882.39395524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45008093
PAW double counting = 82432.18594834 -82035.64404923
entropy T*S EENTRO = 0.01182951
eigenvalues EBANDS = -5292.05821056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28064336 eV
energy without entropy = -846.29247288 energy(sigma->0) = -846.28458653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3487989E-02 (-0.3861511E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6723003 magnetization
Broyden mixing:
rms(total) = 0.13140E-01 rms(broyden)= 0.13135E-01
rms(prec ) = 0.25064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
2.9466 2.5088 1.1600 1.1600 0.9312 0.9741 0.9741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77899.86932706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59495814
PAW double counting = 82087.36005728 -81690.75667910
entropy T*S EENTRO = 0.01186407
eigenvalues EBANDS = -5274.78574157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27715537 eV
energy without entropy = -846.28901944 energy(sigma->0) = -846.28111006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.5247487E-04 (-0.4895999E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6753544 magnetization
Broyden mixing:
rms(total) = 0.12809E-01 rms(broyden)= 0.12803E-01
rms(prec ) = 0.18403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.8686 2.5775 1.6088 1.0497 1.0497 1.0109 1.0011 1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77919.27150921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71907416
PAW double counting = 81943.29435884 -81546.63532965
entropy T*S EENTRO = 0.01189346
eigenvalues EBANDS = -5255.56330337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27710290 eV
energy without entropy = -846.28899636 energy(sigma->0) = -846.28106738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.5171869E-02 (-0.3361271E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6741542 magnetization
Broyden mixing:
rms(total) = 0.63594E-02 rms(broyden)= 0.63467E-02
rms(prec ) = 0.96386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
3.6055 2.6249 2.1452 1.0082 1.0082 1.1555 1.1555 1.0963 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77933.36341169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75065605
PAW double counting = 82050.50484302 -81653.85900615
entropy T*S EENTRO = 0.01196269
eigenvalues EBANDS = -5241.49503157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28227477 eV
energy without entropy = -846.29423746 energy(sigma->0) = -846.28626233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3638326E-02 (-0.1044548E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6722840 magnetization
Broyden mixing:
rms(total) = 0.46599E-02 rms(broyden)= 0.46562E-02
rms(prec ) = 0.60309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
4.3246 2.6559 2.3357 1.1674 1.1674 0.9407 1.0289 1.0289 0.9984 0.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77942.40467569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79242939
PAW double counting = 82065.71989833 -81669.07479204
entropy T*S EENTRO = 0.01205837
eigenvalues EBANDS = -5232.49854433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28591309 eV
energy without entropy = -846.29797146 energy(sigma->0) = -846.28993255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1651375E-02 (-0.2228237E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6731506 magnetization
Broyden mixing:
rms(total) = 0.37378E-02 rms(broyden)= 0.37369E-02
rms(prec ) = 0.45694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6830
4.6807 2.7277 2.3125 1.2217 1.2217 1.2492 1.2492 1.0068 1.0068 1.0119
0.8243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77945.26506859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79110497
PAW double counting = 82074.60477698 -81677.95776417
entropy T*S EENTRO = 0.01206903
eigenvalues EBANDS = -5229.64039557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28756447 eV
energy without entropy = -846.29963350 energy(sigma->0) = -846.29158748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.1508978E-02 (-0.8434511E-05)
number of electron 560.0000184 magnetization
augmentation part 41.6724330 magnetization
Broyden mixing:
rms(total) = 0.18519E-02 rms(broyden)= 0.18508E-02
rms(prec ) = 0.24886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7935
6.0741 2.7854 2.5019 1.5567 1.5567 0.9867 0.9867 1.1264 1.1264 0.9553
0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77946.96476042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79277995
PAW double counting = 82073.87380205 -81677.22779239
entropy T*S EENTRO = 0.01206866
eigenvalues EBANDS = -5227.94288418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28907345 eV
energy without entropy = -846.30114210 energy(sigma->0) = -846.29309633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.8417600E-03 (-0.4392446E-05)
number of electron 560.0000184 magnetization
augmentation part 41.6728415 magnetization
Broyden mixing:
rms(total) = 0.12918E-02 rms(broyden)= 0.12913E-02
rms(prec ) = 0.16514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8447
6.7228 2.8797 2.5908 2.1086 1.2410 1.2365 1.2365 1.0505 1.0505 0.9130
0.9130 1.0192 1.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77948.23323733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79096817
PAW double counting = 82075.72126200 -81679.07362732
entropy T*S EENTRO = 0.01209648
eigenvalues EBANDS = -5226.67509008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28991521 eV
energy without entropy = -846.30201168 energy(sigma->0) = -846.29394736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.5454506E-03 (-0.3781043E-05)
number of electron 560.0000184 magnetization
augmentation part 41.6728314 magnetization
Broyden mixing:
rms(total) = 0.59958E-03 rms(broyden)= 0.59853E-03
rms(prec ) = 0.81519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8544
7.1694 3.1803 2.5470 2.3880 1.3252 1.3252 1.0329 1.0329 1.0832 1.0832
0.9179 0.9179 0.9791 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77948.72648850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79019527
PAW double counting = 82070.34091644 -81673.69302118
entropy T*S EENTRO = 0.01211838
eigenvalues EBANDS = -5226.18189395
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29046066 eV
energy without entropy = -846.30257904 energy(sigma->0) = -846.29450012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1675552E-03 (-0.1061072E-05)
number of electron 560.0000184 magnetization
augmentation part 41.6728516 magnetization
Broyden mixing:
rms(total) = 0.55813E-03 rms(broyden)= 0.55796E-03
rms(prec ) = 0.66496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8476
7.3288 3.2603 2.7179 2.4015 1.5338 1.5338 1.0386 1.0386 1.1340 1.1340
0.9791 0.9791 0.9688 0.8331 0.8331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77948.86731555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78898883
PAW double counting = 82068.20519618 -81671.55687472
entropy T*S EENTRO = 0.01212339
eigenvalues EBANDS = -5226.04045923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29062821 eV
energy without entropy = -846.30275161 energy(sigma->0) = -846.29466934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.9149296E-04 (-0.7638459E-06)
number of electron 560.0000184 magnetization
augmentation part 41.6729058 magnetization
Broyden mixing:
rms(total) = 0.38971E-03 rms(broyden)= 0.38956E-03
rms(prec ) = 0.44353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9343
7.9357 4.2631 2.8086 2.4283 2.0229 1.1100 1.1100 1.2224 1.2224 1.0142
1.0142 1.1042 1.0012 0.8653 0.9133 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77948.91433659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78917009
PAW double counting = 82067.42127467 -81670.77242131
entropy T*S EENTRO = 0.01212903
eigenvalues EBANDS = -5225.99424848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29071971 eV
energy without entropy = -846.30284874 energy(sigma->0) = -846.29476272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3256945E-04 (-0.3167876E-06)
number of electron 560.0000184 magnetization
augmentation part 41.6729128 magnetization
Broyden mixing:
rms(total) = 0.19905E-03 rms(broyden)= 0.19896E-03
rms(prec ) = 0.22534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
7.9870 4.4316 2.7383 2.4363 1.8368 1.8368 1.0998 1.0998 1.1997 1.1997
1.1202 1.1202 1.0058 1.0058 0.9311 0.8621 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77948.96535083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78935875
PAW double counting = 82067.48369756 -81670.83471187
entropy T*S EENTRO = 0.01213351
eigenvalues EBANDS = -5225.94359228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29075227 eV
energy without entropy = -846.30288578 energy(sigma->0) = -846.29479678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.4854788E-05 (-0.1557650E-06)
number of electron 560.0000184 magnetization
augmentation part 41.6729128 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.45054189
-Hartree energ DENC = -77948.98733141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78995967
PAW double counting = 82067.91275276 -81671.26392170
entropy T*S EENTRO = 0.01213552
eigenvalues EBANDS = -5225.92206485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29075713 eV
energy without entropy = -846.30289265 energy(sigma->0) = -846.29480230
--------------------------------------------------------------------------------------------------------
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 -90.2265 2 -90.2592 3 -90.0879 4 -89.9852 5 -89.9618
6 -90.2172 7 -90.2818 8 -90.1274 9 -90.2056 10 -90.0075
11 -89.9645 12 -90.3331 13 -90.2072 14 -90.1684 15 -90.3725
16 -90.2376 17 -90.9953 18 -89.9981 19 -90.2844 20 -90.1869
21 -90.3071 22 -90.1595 23 -90.1359 24 -90.4297 25 -89.9831
26 -90.4526 27 -90.1845 28 -91.1458 29 -90.6303 30 -90.4078
31 -90.1908 32 -75.4937 33 -76.2147 34 -76.1288 35 -75.8865
36 -76.5052 37 -76.0173 38 -76.1235 39 -75.7810 40 -76.0751
41 -76.1846 42 -76.0829 43 -75.5883 44 -76.1343 45 -76.1464
46 -76.1368 47 -76.5147 48 -75.5179 49 -75.9179 50 -76.0842
51 -76.0833 52 -76.4880 53 -76.1430 54 -76.1383 55 -76.0900
56 -76.0668 57 -76.2251 58 -76.0667 59 -76.2622 60 -76.0701
61 -76.0298 62 -76.3621 63 -75.5238 64 -76.4011 65 -76.1115
66 -76.7471 67 -76.5515 68 -76.3311 69 -76.0925 70 -76.4199
71 -76.0847 72 -76.2427 73 -76.0673 74 -76.3993 75 -76.2059
76 -76.4881 77 -76.2309 78 -76.1289 79 -75.5451 80 -76.0042
81 -76.0723 82 -76.3439 83 -76.5474 84 -76.1366 85 -76.1345
86 -76.7271 87 -76.0660 88 -76.4140 89 -76.0536 90 -76.3363
91 -76.1171 92 -75.7114 93 -76.1324 94 -76.5279 95 -76.0242
96 -76.3224 97 -76.0377 98 -76.2314 99 -75.9188 100 -75.1107
101 -75.7782 102 -38.9809 103 -40.7247 104 -39.0186 105 -40.7002
106 -38.9925 107 -40.7602 108 -39.0225 109 -40.7593 110 -40.2688
111 -40.1623 112 -40.3396 113 -40.0936 114 -40.0013 115 -39.4703
116 -39.9557 117 -40.1195
E-fermi : -1.8522 XC(G=0): -6.1287 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2146 2.00000
2 -21.7958 2.00000
3 -21.6791 2.00000
4 -21.5860 2.00000
5 -21.5494 2.00000
6 -21.4957 2.00000
7 -21.4412 2.00000
8 -21.4190 2.00000
9 -21.4086 2.00000
10 -21.3888 2.00000
11 -21.3626 2.00000
12 -21.3142 2.00000
13 -21.2664 2.00000
14 -21.1534 2.00000
15 -21.1174 2.00000
16 -20.9906 2.00000
17 -20.9827 2.00000
18 -20.9380 2.00000
19 -20.9179 2.00000
20 -20.8959 2.00000
21 -20.8738 2.00000
22 -20.8599 2.00000
23 -20.8152 2.00000
24 -20.7299 2.00000
25 -20.6121 2.00000
26 -20.5161 2.00000
27 -20.4950 2.00000
28 -20.4673 2.00000
29 -20.4261 2.00000
30 -20.3986 2.00000
31 -20.3931 2.00000
32 -20.3671 2.00000
33 -20.2504 2.00000
34 -20.1907 2.00000
35 -20.1777 2.00000
36 -20.1500 2.00000
37 -20.1461 2.00000
38 -20.1180 2.00000
39 -20.0916 2.00000
40 -20.0534 2.00000
41 -20.0031 2.00000
42 -19.9798 2.00000
43 -19.9740 2.00000
44 -19.9573 2.00000
45 -19.9421 2.00000
46 -19.8988 2.00000
47 -19.8850 2.00000
48 -19.8699 2.00000
49 -19.8550 2.00000
50 -19.8390 2.00000
51 -19.8324 2.00000
52 -19.8080 2.00000
53 -19.7984 2.00000
54 -19.7939 2.00000
55 -19.7922 2.00000
56 -19.7724 2.00000
57 -19.7649 2.00000
58 -19.7310 2.00000
59 -19.7235 2.00000
60 -19.7067 2.00000
61 -19.6941 2.00000
62 -19.6899 2.00000
63 -19.6752 2.00000
64 -19.6501 2.00000
65 -19.6243 2.00000
66 -19.6042 2.00000
67 -19.5962 2.00000
68 -19.5410 2.00000
69 -19.3910 2.00000
70 -19.1604 2.00000
71 -11.6406 2.00000
72 -11.1822 2.00000
73 -11.0352 2.00000
74 -10.8863 2.00000
75 -10.8294 2.00000
76 -10.7968 2.00000
77 -10.7752 2.00000
78 -10.7496 2.00000
79 -10.6826 2.00000
80 -10.6352 2.00000
81 -10.4015 2.00000
82 -10.0342 2.00000
83 -10.0262 2.00000
84 -10.0092 2.00000
85 -9.8884 2.00000
86 -9.8464 2.00000
87 -9.8051 2.00000
88 -9.7724 2.00000
89 -9.7712 2.00000
90 -9.6583 2.00000
91 -9.5631 2.00000
92 -9.3466 2.00000
93 -9.0443 2.00000
94 -8.9740 2.00000
95 -8.9297 2.00000
96 -8.8677 2.00000
97 -8.8519 2.00000
98 -8.8003 2.00000
99 -8.7749 2.00000
100 -8.6957 2.00000
101 -8.6813 2.00000
102 -8.6009 2.00000
103 -8.5270 2.00000
104 -8.3588 2.00000
105 -8.2907 2.00000
106 -8.2072 2.00000
107 -8.1431 2.00000
108 -8.1218 2.00000
109 -8.1001 2.00000
110 -8.0761 2.00000
111 -8.0399 2.00000
112 -8.0138 2.00000
113 -8.0119 2.00000
114 -7.9492 2.00000
115 -7.9206 2.00000
116 -7.9148 2.00000
117 -7.8952 2.00000
118 -7.8664 2.00000
119 -7.8390 2.00000
120 -7.8233 2.00000
121 -7.7711 2.00000
122 -7.7257 2.00000
123 -7.7127 2.00000
124 -7.7033 2.00000
125 -7.6574 2.00000
126 -7.6399 2.00000
127 -7.5675 2.00000
128 -7.5381 2.00000
129 -7.5336 2.00000
130 -7.5050 2.00000
131 -7.4670 2.00000
132 -7.4421 2.00000
133 -7.4340 2.00000
134 -7.4202 2.00000
135 -7.3150 2.00000
136 -7.2831 2.00000
137 -7.2525 2.00000
138 -7.1170 2.00000
139 -6.9675 2.00000
140 -6.8481 2.00000
141 -6.7437 2.00000
142 -6.3796 2.00000
143 -6.0355 2.00000
144 -5.8972 2.00000
145 -5.7919 2.00000
146 -5.7661 2.00000
147 -5.7113 2.00000
148 -5.6675 2.00000
149 -5.5799 2.00000
150 -5.5393 2.00000
151 -5.5047 2.00000
152 -5.4860 2.00000
153 -5.4820 2.00000
154 -5.4266 2.00000
155 -5.4120 2.00000
156 -5.3804 2.00000
157 -5.3587 2.00000
158 -5.3429 2.00000
159 -5.3179 2.00000
160 -5.3069 2.00000
161 -5.2573 2.00000
162 -5.2413 2.00000
163 -5.2245 2.00000
164 -5.2049 2.00000
165 -5.1974 2.00000
166 -5.1599 2.00000
167 -5.0921 2.00000
168 -5.0578 2.00000
169 -5.0384 2.00000
170 -5.0152 2.00000
171 -4.9760 2.00000
172 -4.9665 2.00000
173 -4.9358 2.00000
174 -4.9179 2.00000
175 -4.8905 2.00000
176 -4.8728 2.00000
177 -4.8541 2.00000
178 -4.8323 2.00000
179 -4.8129 2.00000
180 -4.7777 2.00000
181 -4.7381 2.00000
182 -4.7172 2.00000
183 -4.7131 2.00000
184 -4.6831 2.00000
185 -4.6641 2.00000
186 -4.6353 2.00000
187 -4.6298 2.00000
188 -4.6259 2.00000
189 -4.6019 2.00000
190 -4.5487 2.00000
191 -4.5241 2.00000
192 -4.5089 2.00000
193 -4.5078 2.00000
194 -4.4710 2.00000
195 -4.4184 2.00000
196 -4.4041 2.00000
197 -4.3917 2.00000
198 -4.3810 2.00000
199 -4.3303 2.00000
200 -4.3161 2.00000
201 -4.2936 2.00000
202 -4.2615 2.00000
203 -4.2359 2.00000
204 -4.2307 2.00000
205 -4.2151 2.00000
206 -4.1839 2.00000
207 -4.1823 2.00000
208 -4.1611 2.00000
209 -4.1357 2.00000
210 -4.1144 2.00000
211 -4.1028 2.00000
212 -4.0732 2.00000
213 -4.0201 2.00000
214 -3.9924 2.00000
215 -3.9706 2.00000
216 -3.9529 2.00000
217 -3.9350 2.00000
218 -3.9058 2.00000
219 -3.8717 2.00000
220 -3.8626 2.00000
221 -3.8541 2.00000
222 -3.7733 2.00000
223 -3.7701 2.00000
224 -3.7402 2.00000
225 -3.7313 2.00000
226 -3.7222 2.00000
227 -3.6999 2.00000
228 -3.6845 2.00000
229 -3.6624 2.00000
230 -3.6364 2.00000
231 -3.6215 2.00000
232 -3.5784 2.00000
233 -3.5768 2.00000
234 -3.5444 2.00000
235 -3.5114 2.00000
236 -3.5038 2.00000
237 -3.4844 2.00000
238 -3.4749 2.00000
239 -3.4641 2.00000
240 -3.4293 2.00000
241 -3.3892 2.00000
242 -3.3568 2.00000
243 -3.3555 2.00000
244 -3.3127 2.00000
245 -3.2966 2.00000
246 -3.2677 2.00000
247 -3.2440 2.00000
248 -3.2268 2.00000
249 -3.2229 2.00000
250 -3.1889 2.00000
251 -3.1644 2.00000
252 -3.1581 2.00000
253 -3.1377 2.00000
254 -3.0988 2.00000
255 -3.0790 2.00000
256 -3.0587 2.00000
257 -3.0532 2.00000
258 -3.0475 2.00000
259 -3.0208 2.00000
260 -3.0054 2.00000
261 -2.9828 2.00000
262 -2.9689 2.00000
263 -2.9454 2.00000
264 -2.9361 2.00000
265 -2.8568 2.00000
266 -2.8329 2.00000
267 -2.7929 2.00000
268 -2.7832 2.00000
269 -2.7419 2.00000
270 -2.7385 2.00000
271 -2.7026 2.00000
272 -2.6422 2.00000
273 -2.6238 2.00000
274 -2.6006 2.00000
275 -2.5671 2.00001
276 -2.5449 2.00001
277 -2.5268 2.00002
278 -2.4596 2.00015
279 -2.3674 2.00164
280 -2.0223 2.00373
281 2.6590 -0.00000
282 3.0905 -0.00000
283 3.6695 0.00000
284 4.0918 0.00000
285 4.3751 0.00000
286 4.4047 0.00000
287 4.4630 0.00000
288 4.5954 0.00000
289 4.6928 0.00000
290 4.8717 0.00000
291 4.9636 0.00000
292 5.0999 0.00000
293 5.1729 0.00000
294 5.2296 0.00000
295 5.2600 0.00000
296 5.3454 0.00000
297 5.3729 0.00000
298 5.4502 0.00000
299 5.5251 0.00000
300 5.5486 0.00000
301 5.6671 0.00000
302 5.7516 0.00000
303 5.7667 0.00000
304 5.8779 0.00000
305 5.9015 0.00000
306 5.9819 0.00000
307 6.0119 0.00000
308 6.0518 0.00000
309 6.1324 0.00000
310 6.2059 0.00000
311 6.2216 0.00000
312 6.2476 0.00000
313 6.3203 0.00000
314 6.3433 0.00000
315 6.3687 0.00000
316 6.4140 0.00000
317 6.4535 0.00000
318 6.4630 0.00000
319 6.4800 0.00000
320 6.5379 0.00000
321 6.5810 0.00000
322 6.6087 0.00000
323 6.6290 0.00000
324 6.6487 0.00000
325 6.6974 0.00000
326 6.7059 0.00000
327 6.7558 0.00000
328 6.7745 0.00000
329 6.7917 0.00000
330 6.8233 0.00000
331 6.8452 0.00000
332 6.8775 0.00000
333 6.8957 0.00000
334 6.9408 0.00000
335 6.9795 0.00000
336 6.9876 0.00000
337 7.0414 0.00000
338 7.0684 0.00000
339 7.1234 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1944 2.00000
2 -21.7755 2.00000
3 -21.7025 2.00000
4 -21.6232 2.00000
5 -21.5317 2.00000
6 -21.5031 2.00000
7 -21.4712 2.00000
8 -21.4091 2.00000
9 -21.3539 2.00000
10 -21.3230 2.00000
11 -21.3033 2.00000
12 -21.2917 2.00000
13 -21.2835 2.00000
14 -21.2535 2.00000
15 -21.2380 2.00000
16 -21.1924 2.00000
17 -21.0327 2.00000
18 -21.0074 2.00000
19 -20.8504 2.00000
20 -20.8391 2.00000
21 -20.8120 2.00000
22 -20.7772 2.00000
23 -20.6861 2.00000
24 -20.6339 2.00000
25 -20.6163 2.00000
26 -20.5562 2.00000
27 -20.5460 2.00000
28 -20.4920 2.00000
29 -20.4504 2.00000
30 -20.4085 2.00000
31 -20.2926 2.00000
32 -20.2611 2.00000
33 -20.2510 2.00000
34 -20.2268 2.00000
35 -20.2100 2.00000
36 -20.1778 2.00000
37 -20.1164 2.00000
38 -20.1115 2.00000
39 -20.0598 2.00000
40 -20.0187 2.00000
41 -20.0011 2.00000
42 -19.9889 2.00000
43 -19.9746 2.00000
44 -19.9633 2.00000
45 -19.9241 2.00000
46 -19.9156 2.00000
47 -19.9042 2.00000
48 -19.8772 2.00000
49 -19.8578 2.00000
50 -19.8466 2.00000
51 -19.8335 2.00000
52 -19.8251 2.00000
53 -19.8176 2.00000
54 -19.8092 2.00000
55 -19.7914 2.00000
56 -19.7655 2.00000
57 -19.7620 2.00000
58 -19.7527 2.00000
59 -19.7403 2.00000
60 -19.7299 2.00000
61 -19.7086 2.00000
62 -19.7032 2.00000
63 -19.6854 2.00000
64 -19.6489 2.00000
65 -19.6146 2.00000
66 -19.6058 2.00000
67 -19.5944 2.00000
68 -19.5395 2.00000
69 -19.3892 2.00000
70 -19.1611 2.00000
71 -11.4145 2.00000
72 -11.3110 2.00000
73 -11.0564 2.00000
74 -10.9507 2.00000
75 -10.9216 2.00000
76 -10.7031 2.00000
77 -10.6369 2.00000
78 -10.5966 2.00000
79 -10.5610 2.00000
80 -10.5084 2.00000
81 -10.4756 2.00000
82 -10.4585 2.00000
83 -10.4329 2.00000
84 -10.2293 2.00000
85 -9.9747 2.00000
86 -9.8721 2.00000
87 -9.8344 2.00000
88 -9.6232 2.00000
89 -9.4378 2.00000
90 -9.2398 2.00000
91 -9.2094 2.00000
92 -9.1499 2.00000
93 -9.1355 2.00000
94 -9.1058 2.00000
95 -9.0765 2.00000
96 -9.0358 2.00000
97 -8.9521 2.00000
98 -8.9127 2.00000
99 -8.8140 2.00000
100 -8.7722 2.00000
101 -8.7413 2.00000
102 -8.5852 2.00000
103 -8.4264 2.00000
104 -8.3698 2.00000
105 -8.3473 2.00000
106 -8.2070 2.00000
107 -8.1450 2.00000
108 -8.1062 2.00000
109 -8.0780 2.00000
110 -8.0739 2.00000
111 -8.0549 2.00000
112 -8.0213 2.00000
113 -7.9692 2.00000
114 -7.9250 2.00000
115 -7.9103 2.00000
116 -7.8980 2.00000
117 -7.8874 2.00000
118 -7.8601 2.00000
119 -7.8214 2.00000
120 -7.7933 2.00000
121 -7.7414 2.00000
122 -7.7023 2.00000
123 -7.6953 2.00000
124 -7.6792 2.00000
125 -7.6374 2.00000
126 -7.6220 2.00000
127 -7.6040 2.00000
128 -7.5614 2.00000
129 -7.5340 2.00000
130 -7.5155 2.00000
131 -7.4857 2.00000
132 -7.4596 2.00000
133 -7.4428 2.00000
134 -7.4145 2.00000
135 -7.3611 2.00000
136 -7.3391 2.00000
137 -7.2989 2.00000
138 -7.1129 2.00000
139 -6.9547 2.00000
140 -6.8246 2.00000
141 -6.7315 2.00000
142 -6.4275 2.00000
143 -5.9913 2.00000
144 -5.8659 2.00000
145 -5.7998 2.00000
146 -5.7670 2.00000
147 -5.7434 2.00000
148 -5.6468 2.00000
149 -5.6296 2.00000
150 -5.5533 2.00000
151 -5.5079 2.00000
152 -5.5019 2.00000
153 -5.4799 2.00000
154 -5.4314 2.00000
155 -5.3971 2.00000
156 -5.3496 2.00000
157 -5.3353 2.00000
158 -5.2994 2.00000
159 -5.2901 2.00000
160 -5.2594 2.00000
161 -5.2512 2.00000
162 -5.2090 2.00000
163 -5.1920 2.00000
164 -5.1634 2.00000
165 -5.1418 2.00000
166 -5.1224 2.00000
167 -5.1108 2.00000
168 -5.0937 2.00000
169 -5.0763 2.00000
170 -5.0364 2.00000
171 -5.0262 2.00000
172 -5.0078 2.00000
173 -4.9827 2.00000
174 -4.9717 2.00000
175 -4.9241 2.00000
176 -4.9214 2.00000
177 -4.8559 2.00000
178 -4.8284 2.00000
179 -4.8247 2.00000
180 -4.7748 2.00000
181 -4.7667 2.00000
182 -4.7213 2.00000
183 -4.6977 2.00000
184 -4.6844 2.00000
185 -4.6633 2.00000
186 -4.6371 2.00000
187 -4.6183 2.00000
188 -4.6074 2.00000
189 -4.5633 2.00000
190 -4.5419 2.00000
191 -4.5140 2.00000
192 -4.4944 2.00000
193 -4.4788 2.00000
194 -4.4424 2.00000
195 -4.4217 2.00000
196 -4.3855 2.00000
197 -4.3735 2.00000
198 -4.3605 2.00000
199 -4.3359 2.00000
200 -4.3073 2.00000
201 -4.2566 2.00000
202 -4.2434 2.00000
203 -4.2281 2.00000
204 -4.2082 2.00000
205 -4.1996 2.00000
206 -4.1700 2.00000
207 -4.1535 2.00000
208 -4.1290 2.00000
209 -4.1089 2.00000
210 -4.0950 2.00000
211 -4.0704 2.00000
212 -4.0680 2.00000
213 -4.0586 2.00000
214 -4.0376 2.00000
215 -4.0020 2.00000
216 -3.9641 2.00000
217 -3.9409 2.00000
218 -3.8961 2.00000
219 -3.8778 2.00000
220 -3.8742 2.00000
221 -3.8470 2.00000
222 -3.8308 2.00000
223 -3.8134 2.00000
224 -3.7972 2.00000
225 -3.7670 2.00000
226 -3.7262 2.00000
227 -3.7127 2.00000
228 -3.6914 2.00000
229 -3.6733 2.00000
230 -3.6573 2.00000
231 -3.6460 2.00000
232 -3.6197 2.00000
233 -3.5940 2.00000
234 -3.5631 2.00000
235 -3.5434 2.00000
236 -3.5315 2.00000
237 -3.5106 2.00000
238 -3.4846 2.00000
239 -3.4461 2.00000
240 -3.4031 2.00000
241 -3.3404 2.00000
242 -3.3235 2.00000
243 -3.3083 2.00000
244 -3.2928 2.00000
245 -3.2775 2.00000
246 -3.2734 2.00000
247 -3.2345 2.00000
248 -3.2088 2.00000
249 -3.2034 2.00000
250 -3.1736 2.00000
251 -3.1439 2.00000
252 -3.1304 2.00000
253 -3.1251 2.00000
254 -3.1061 2.00000
255 -3.0905 2.00000
256 -3.0677 2.00000
257 -3.0525 2.00000
258 -3.0451 2.00000
259 -3.0090 2.00000
260 -3.0039 2.00000
261 -2.9731 2.00000
262 -2.9336 2.00000
263 -2.9300 2.00000
264 -2.9000 2.00000
265 -2.8882 2.00000
266 -2.8452 2.00000
267 -2.8331 2.00000
268 -2.7930 2.00000
269 -2.7594 2.00000
270 -2.7316 2.00000
271 -2.6727 2.00000
272 -2.6680 2.00000
273 -2.6367 2.00000
274 -2.6113 2.00000
275 -2.5748 2.00000
276 -2.5556 2.00001
277 -2.5465 2.00001
278 -2.5032 2.00004
279 -2.3692 2.00157
280 -2.0183 1.99472
281 2.9381 -0.00000
282 3.5307 0.00000
283 3.6069 0.00000
284 3.7923 0.00000
285 4.0679 0.00000
286 4.1827 0.00000
287 4.4982 0.00000
288 4.6638 0.00000
289 4.7248 0.00000
290 4.7447 0.00000
291 4.8202 0.00000
292 4.9297 0.00000
293 5.0307 0.00000
294 5.1623 0.00000
295 5.2753 0.00000
296 5.3852 0.00000
297 5.4572 0.00000
298 5.5560 0.00000
299 5.5972 0.00000
300 5.6321 0.00000
301 5.7149 0.00000
302 5.7456 0.00000
303 5.8469 0.00000
304 5.9064 0.00000
305 5.9311 0.00000
306 5.9585 0.00000
307 6.0778 0.00000
308 6.1123 0.00000
309 6.1382 0.00000
310 6.1578 0.00000
311 6.1937 0.00000
312 6.2207 0.00000
313 6.3066 0.00000
314 6.3228 0.00000
315 6.3745 0.00000
316 6.4162 0.00000
317 6.4431 0.00000
318 6.5281 0.00000
319 6.5327 0.00000
320 6.5838 0.00000
321 6.6035 0.00000
322 6.6338 0.00000
323 6.6550 0.00000
324 6.7042 0.00000
325 6.7195 0.00000
326 6.7677 0.00000
327 6.7918 0.00000
328 6.8114 0.00000
329 6.8349 0.00000
330 6.8479 0.00000
331 6.8682 0.00000
332 6.8893 0.00000
333 6.8997 0.00000
334 6.9398 0.00000
335 6.9633 0.00000
336 6.9826 0.00000
337 7.0122 0.00000
338 7.0218 0.00000
339 7.0711 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.2028 2.00000
2 -21.7386 2.00000
3 -21.6717 2.00000
4 -21.6072 2.00000
5 -21.5992 2.00000
6 -21.5046 2.00000
7 -21.4933 2.00000
8 -21.3981 2.00000
9 -21.3601 2.00000
10 -21.3101 2.00000
11 -21.2970 2.00000
12 -21.2712 2.00000
13 -21.2648 2.00000
14 -21.2552 2.00000
15 -21.2499 2.00000
16 -21.2348 2.00000
17 -21.0783 2.00000
18 -20.9871 2.00000
19 -20.8979 2.00000
20 -20.8386 2.00000
21 -20.7620 2.00000
22 -20.7096 2.00000
23 -20.6777 2.00000
24 -20.6332 2.00000
25 -20.6009 2.00000
26 -20.5628 2.00000
27 -20.5456 2.00000
28 -20.5173 2.00000
29 -20.4537 2.00000
30 -20.4396 2.00000
31 -20.3544 2.00000
32 -20.2663 2.00000
33 -20.2630 2.00000
34 -20.2465 2.00000
35 -20.2039 2.00000
36 -20.1598 2.00000
37 -20.1134 2.00000
38 -20.0703 2.00000
39 -20.0449 2.00000
40 -20.0304 2.00000
41 -19.9966 2.00000
42 -19.9862 2.00000
43 -19.9603 2.00000
44 -19.9408 2.00000
45 -19.9276 2.00000
46 -19.9057 2.00000
47 -19.8776 2.00000
48 -19.8667 2.00000
49 -19.8488 2.00000
50 -19.8462 2.00000
51 -19.8357 2.00000
52 -19.8265 2.00000
53 -19.8087 2.00000
54 -19.7984 2.00000
55 -19.7900 2.00000
56 -19.7724 2.00000
57 -19.7639 2.00000
58 -19.7619 2.00000
59 -19.7110 2.00000
60 -19.7032 2.00000
61 -19.6934 2.00000
62 -19.6889 2.00000
63 -19.6788 2.00000
64 -19.6677 2.00000
65 -19.6629 2.00000
66 -19.6619 2.00000
67 -19.6372 2.00000
68 -19.5421 2.00000
69 -19.3793 2.00000
70 -19.1602 2.00000
71 -11.4324 2.00000
72 -11.3672 2.00000
73 -11.0985 2.00000
74 -11.0071 2.00000
75 -10.7291 2.00000
76 -10.6787 2.00000
77 -10.6130 2.00000
78 -10.5682 2.00000
79 -10.5227 2.00000
80 -10.4984 2.00000
81 -10.4628 2.00000
82 -10.4547 2.00000
83 -10.3879 2.00000
84 -10.3766 2.00000
85 -9.9779 2.00000
86 -9.9542 2.00000
87 -9.8416 2.00000
88 -9.6476 2.00000
89 -9.3559 2.00000
90 -9.2236 2.00000
91 -9.1959 2.00000
92 -9.1713 2.00000
93 -9.1384 2.00000
94 -9.1072 2.00000
95 -9.0946 2.00000
96 -9.0739 2.00000
97 -8.9014 2.00000
98 -8.8560 2.00000
99 -8.7911 2.00000
100 -8.6564 2.00000
101 -8.5519 2.00000
102 -8.5217 2.00000
103 -8.4669 2.00000
104 -8.4416 2.00000
105 -8.3756 2.00000
106 -8.3288 2.00000
107 -8.2790 2.00000
108 -8.2421 2.00000
109 -8.1710 2.00000
110 -8.1244 2.00000
111 -8.0583 2.00000
112 -8.0483 2.00000
113 -7.9713 2.00000
114 -7.9567 2.00000
115 -7.9067 2.00000
116 -7.8661 2.00000
117 -7.8596 2.00000
118 -7.8173 2.00000
119 -7.7915 2.00000
120 -7.7646 2.00000
121 -7.7459 2.00000
122 -7.7252 2.00000
123 -7.6873 2.00000
124 -7.6504 2.00000
125 -7.6443 2.00000
126 -7.6341 2.00000
127 -7.6061 2.00000
128 -7.5653 2.00000
129 -7.5358 2.00000
130 -7.5258 2.00000
131 -7.5013 2.00000
132 -7.4872 2.00000
133 -7.4724 2.00000
134 -7.3868 2.00000
135 -7.3613 2.00000
136 -7.3392 2.00000
137 -7.2539 2.00000
138 -7.1266 2.00000
139 -6.9386 2.00000
140 -6.8441 2.00000
141 -6.7438 2.00000
142 -6.3742 2.00000
143 -5.9877 2.00000
144 -5.9112 2.00000
145 -5.7677 2.00000
146 -5.7121 2.00000
147 -5.6008 2.00000
148 -5.5855 2.00000
149 -5.5653 2.00000
150 -5.5486 2.00000
151 -5.5110 2.00000
152 -5.4836 2.00000
153 -5.4571 2.00000
154 -5.4348 2.00000
155 -5.4117 2.00000
156 -5.3948 2.00000
157 -5.3849 2.00000
158 -5.3715 2.00000
159 -5.3082 2.00000
160 -5.2852 2.00000
161 -5.2401 2.00000
162 -5.2073 2.00000
163 -5.1739 2.00000
164 -5.1507 2.00000
165 -5.1405 2.00000
166 -5.1184 2.00000
167 -5.1102 2.00000
168 -5.0609 2.00000
169 -5.0541 2.00000
170 -5.0237 2.00000
171 -5.0061 2.00000
172 -4.9988 2.00000
173 -4.9658 2.00000
174 -4.9443 2.00000
175 -4.9024 2.00000
176 -4.8680 2.00000
177 -4.8543 2.00000
178 -4.8267 2.00000
179 -4.8095 2.00000
180 -4.7967 2.00000
181 -4.7750 2.00000
182 -4.7416 2.00000
183 -4.7377 2.00000
184 -4.7039 2.00000
185 -4.6919 2.00000
186 -4.6663 2.00000
187 -4.6464 2.00000
188 -4.6339 2.00000
189 -4.6051 2.00000
190 -4.5625 2.00000
191 -4.5355 2.00000
192 -4.5133 2.00000
193 -4.4999 2.00000
194 -4.4891 2.00000
195 -4.4455 2.00000
196 -4.4226 2.00000
197 -4.4011 2.00000
198 -4.3822 2.00000
199 -4.2945 2.00000
200 -4.2663 2.00000
201 -4.2578 2.00000
202 -4.2356 2.00000
203 -4.2190 2.00000
204 -4.2055 2.00000
205 -4.1732 2.00000
206 -4.1637 2.00000
207 -4.1433 2.00000
208 -4.1130 2.00000
209 -4.0949 2.00000
210 -4.0691 2.00000
211 -4.0640 2.00000
212 -4.0357 2.00000
213 -4.0275 2.00000
214 -4.0069 2.00000
215 -3.9953 2.00000
216 -3.9676 2.00000
217 -3.9442 2.00000
218 -3.9235 2.00000
219 -3.9097 2.00000
220 -3.8863 2.00000
221 -3.8713 2.00000
222 -3.8327 2.00000
223 -3.8054 2.00000
224 -3.7848 2.00000
225 -3.7454 2.00000
226 -3.7416 2.00000
227 -3.7205 2.00000
228 -3.7034 2.00000
229 -3.6780 2.00000
230 -3.6418 2.00000
231 -3.6204 2.00000
232 -3.5858 2.00000
233 -3.5763 2.00000
234 -3.5622 2.00000
235 -3.5358 2.00000
236 -3.5222 2.00000
237 -3.4779 2.00000
238 -3.4546 2.00000
239 -3.4293 2.00000
240 -3.3949 2.00000
241 -3.3685 2.00000
242 -3.3197 2.00000
243 -3.3134 2.00000
244 -3.2949 2.00000
245 -3.2793 2.00000
246 -3.2689 2.00000
247 -3.2375 2.00000
248 -3.2312 2.00000
249 -3.2170 2.00000
250 -3.1931 2.00000
251 -3.1781 2.00000
252 -3.1668 2.00000
253 -3.1371 2.00000
254 -3.1266 2.00000
255 -3.0929 2.00000
256 -3.0692 2.00000
257 -3.0495 2.00000
258 -3.0455 2.00000
259 -3.0246 2.00000
260 -2.9952 2.00000
261 -2.9819 2.00000
262 -2.9661 2.00000
263 -2.9416 2.00000
264 -2.9136 2.00000
265 -2.9084 2.00000
266 -2.8414 2.00000
267 -2.8227 2.00000
268 -2.7745 2.00000
269 -2.7370 2.00000
270 -2.7206 2.00000
271 -2.6764 2.00000
272 -2.6641 2.00000
273 -2.6513 2.00000
274 -2.6257 2.00000
275 -2.5734 2.00000
276 -2.5490 2.00001
277 -2.5084 2.00004
278 -2.4812 2.00008
279 -2.3954 2.00084
280 -2.0220 2.00311
281 3.1270 -0.00000
282 3.4178 -0.00000
283 3.5790 0.00000
284 3.6004 0.00000
285 4.1111 0.00000
286 4.1561 0.00000
287 4.5309 0.00000
288 4.6089 0.00000
289 4.6854 0.00000
290 4.7197 0.00000
291 4.8294 0.00000
292 4.9900 0.00000
293 5.1434 0.00000
294 5.1963 0.00000
295 5.2709 0.00000
296 5.3513 0.00000
297 5.5315 0.00000
298 5.5892 0.00000
299 5.6104 0.00000
300 5.6547 0.00000
301 5.6944 0.00000
302 5.7076 0.00000
303 5.7507 0.00000
304 5.8558 0.00000
305 5.8777 0.00000
306 5.9571 0.00000
307 6.0133 0.00000
308 6.0972 0.00000
309 6.1370 0.00000
310 6.1910 0.00000
311 6.2383 0.00000
312 6.2715 0.00000
313 6.3348 0.00000
314 6.3864 0.00000
315 6.4378 0.00000
316 6.4576 0.00000
317 6.4808 0.00000
318 6.4871 0.00000
319 6.4967 0.00000
320 6.5302 0.00000
321 6.5584 0.00000
322 6.5912 0.00000
323 6.6420 0.00000
324 6.6581 0.00000
325 6.6646 0.00000
326 6.7101 0.00000
327 6.7977 0.00000
328 6.8054 0.00000
329 6.8142 0.00000
330 6.8503 0.00000
331 6.8925 0.00000
332 6.9136 0.00000
333 6.9400 0.00000
334 6.9575 0.00000
335 7.0240 0.00000
336 7.0304 0.00000
337 7.0547 0.00000
338 7.1015 0.00000
339 7.1175 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1848 2.00000
2 -21.6997 2.00000
3 -21.6541 2.00000
4 -21.5966 2.00000
5 -21.5761 2.00000
6 -21.5178 2.00000
7 -21.5052 2.00000
8 -21.4611 2.00000
9 -21.4412 2.00000
10 -21.4282 2.00000
11 -21.3471 2.00000
12 -21.3274 2.00000
13 -21.2430 2.00000
14 -21.2333 2.00000
15 -21.1619 2.00000
16 -21.1239 2.00000
17 -21.0205 2.00000
18 -20.9814 2.00000
19 -20.9274 2.00000
20 -20.8511 2.00000
21 -20.8334 2.00000
22 -20.7595 2.00000
23 -20.7258 2.00000
24 -20.6205 2.00000
25 -20.6059 2.00000
26 -20.5726 2.00000
27 -20.4678 2.00000
28 -20.4423 2.00000
29 -20.4133 2.00000
30 -20.3642 2.00000
31 -20.3253 2.00000
32 -20.2956 2.00000
33 -20.2232 2.00000
34 -20.1623 2.00000
35 -20.1567 2.00000
36 -20.1109 2.00000
37 -20.1000 2.00000
38 -20.0937 2.00000
39 -20.0779 2.00000
40 -20.0710 2.00000
41 -20.0586 2.00000
42 -19.9981 2.00000
43 -19.9701 2.00000
44 -19.9588 2.00000
45 -19.9317 2.00000
46 -19.9139 2.00000
47 -19.9067 2.00000
48 -19.8698 2.00000
49 -19.8471 2.00000
50 -19.8358 2.00000
51 -19.8344 2.00000
52 -19.8273 2.00000
53 -19.8145 2.00000
54 -19.8114 2.00000
55 -19.8036 2.00000
56 -19.7706 2.00000
57 -19.7580 2.00000
58 -19.7562 2.00000
59 -19.7418 2.00000
60 -19.7307 2.00000
61 -19.7244 2.00000
62 -19.6865 2.00000
63 -19.6767 2.00000
64 -19.6701 2.00000
65 -19.6612 2.00000
66 -19.6544 2.00000
67 -19.6337 2.00000
68 -19.5404 2.00000
69 -19.3773 2.00000
70 -19.1608 2.00000
71 -11.2389 2.00000
72 -11.1358 2.00000
73 -11.0712 2.00000
74 -11.0246 2.00000
75 -10.9740 2.00000
76 -10.8005 2.00000
77 -10.7866 2.00000
78 -10.7136 2.00000
79 -10.6258 2.00000
80 -10.5773 2.00000
81 -10.4498 2.00000
82 -10.3815 2.00000
83 -10.2685 2.00000
84 -10.2106 2.00000
85 -9.9786 2.00000
86 -9.8747 2.00000
87 -9.7398 2.00000
88 -9.6425 2.00000
89 -9.4274 2.00000
90 -9.4100 2.00000
91 -9.3456 2.00000
92 -9.1711 2.00000
93 -9.0701 2.00000
94 -9.0266 2.00000
95 -9.0187 2.00000
96 -8.9445 2.00000
97 -8.8559 2.00000
98 -8.7924 2.00000
99 -8.7144 2.00000
100 -8.7015 2.00000
101 -8.6536 2.00000
102 -8.5774 2.00000
103 -8.4952 2.00000
104 -8.4720 2.00000
105 -8.3896 2.00000
106 -8.3570 2.00000
107 -8.3513 2.00000
108 -8.2676 2.00000
109 -8.1826 2.00000
110 -8.0929 2.00000
111 -8.0549 2.00000
112 -7.9830 2.00000
113 -7.9759 2.00000
114 -7.9108 2.00000
115 -7.8664 2.00000
116 -7.8482 2.00000
117 -7.8375 2.00000
118 -7.8081 2.00000
119 -7.7873 2.00000
120 -7.7623 2.00000
121 -7.7412 2.00000
122 -7.7219 2.00000
123 -7.7165 2.00000
124 -7.6661 2.00000
125 -7.6529 2.00000
126 -7.6089 2.00000
127 -7.6051 2.00000
128 -7.5978 2.00000
129 -7.5470 2.00000
130 -7.5258 2.00000
131 -7.5020 2.00000
132 -7.4851 2.00000
133 -7.4477 2.00000
134 -7.4005 2.00000
135 -7.3821 2.00000
136 -7.3551 2.00000
137 -7.3189 2.00000
138 -7.1324 2.00000
139 -6.9326 2.00000
140 -6.8152 2.00000
141 -6.7368 2.00000
142 -6.4285 2.00000
143 -5.9793 2.00000
144 -5.8588 2.00000
145 -5.7717 2.00000
146 -5.6485 2.00000
147 -5.6297 2.00000
148 -5.6192 2.00000
149 -5.6138 2.00000
150 -5.5396 2.00000
151 -5.4962 2.00000
152 -5.4861 2.00000
153 -5.4454 2.00000
154 -5.4297 2.00000
155 -5.4011 2.00000
156 -5.3689 2.00000
157 -5.3321 2.00000
158 -5.3146 2.00000
159 -5.2872 2.00000
160 -5.2583 2.00000
161 -5.2445 2.00000
162 -5.2384 2.00000
163 -5.2126 2.00000
164 -5.1698 2.00000
165 -5.1640 2.00000
166 -5.1488 2.00000
167 -5.1017 2.00000
168 -5.0941 2.00000
169 -5.0818 2.00000
170 -5.0601 2.00000
171 -5.0169 2.00000
172 -4.9771 2.00000
173 -4.9570 2.00000
174 -4.9303 2.00000
175 -4.8851 2.00000
176 -4.8589 2.00000
177 -4.8429 2.00000
178 -4.8319 2.00000
179 -4.8084 2.00000
180 -4.8004 2.00000
181 -4.7639 2.00000
182 -4.7580 2.00000
183 -4.7417 2.00000
184 -4.7210 2.00000
185 -4.7105 2.00000
186 -4.6791 2.00000
187 -4.6508 2.00000
188 -4.6297 2.00000
189 -4.6070 2.00000
190 -4.5646 2.00000
191 -4.5441 2.00000
192 -4.5330 2.00000
193 -4.4941 2.00000
194 -4.4509 2.00000
195 -4.4144 2.00000
196 -4.3810 2.00000
197 -4.3573 2.00000
198 -4.3194 2.00000
199 -4.3038 2.00000
200 -4.2796 2.00000
201 -4.2427 2.00000
202 -4.2059 2.00000
203 -4.1936 2.00000
204 -4.1860 2.00000
205 -4.1674 2.00000
206 -4.1565 2.00000
207 -4.1414 2.00000
208 -4.1095 2.00000
209 -4.1040 2.00000
210 -4.0803 2.00000
211 -4.0682 2.00000
212 -4.0581 2.00000
213 -3.9997 2.00000
214 -3.9933 2.00000
215 -3.9756 2.00000
216 -3.9618 2.00000
217 -3.9496 2.00000
218 -3.9134 2.00000
219 -3.8959 2.00000
220 -3.8723 2.00000
221 -3.8536 2.00000
222 -3.8461 2.00000
223 -3.8249 2.00000
224 -3.8056 2.00000
225 -3.7922 2.00000
226 -3.7875 2.00000
227 -3.7340 2.00000
228 -3.7286 2.00000
229 -3.7112 2.00000
230 -3.6816 2.00000
231 -3.6660 2.00000
232 -3.6391 2.00000
233 -3.6188 2.00000
234 -3.5494 2.00000
235 -3.5482 2.00000
236 -3.5238 2.00000
237 -3.5124 2.00000
238 -3.4386 2.00000
239 -3.4235 2.00000
240 -3.3896 2.00000
241 -3.3727 2.00000
242 -3.3626 2.00000
243 -3.3526 2.00000
244 -3.3005 2.00000
245 -3.2666 2.00000
246 -3.2341 2.00000
247 -3.2285 2.00000
248 -3.1972 2.00000
249 -3.1662 2.00000
250 -3.1507 2.00000
251 -3.1412 2.00000
252 -3.1241 2.00000
253 -3.1074 2.00000
254 -3.0923 2.00000
255 -3.0786 2.00000
256 -3.0657 2.00000
257 -3.0494 2.00000
258 -3.0345 2.00000
259 -3.0075 2.00000
260 -2.9971 2.00000
261 -2.9815 2.00000
262 -2.9579 2.00000
263 -2.9421 2.00000
264 -2.9122 2.00000
265 -2.8676 2.00000
266 -2.8481 2.00000
267 -2.8293 2.00000
268 -2.8174 2.00000
269 -2.8092 2.00000
270 -2.7413 2.00000
271 -2.6885 2.00000
272 -2.6517 2.00000
273 -2.6114 2.00000
274 -2.6042 2.00000
275 -2.5976 2.00000
276 -2.5694 2.00000
277 -2.5464 2.00001
278 -2.5353 2.00002
279 -2.3969 2.00081
280 -2.0176 1.99317
281 3.3181 -0.00000
282 3.7102 0.00000
283 3.9406 0.00000
284 3.9845 0.00000
285 4.0237 0.00000
286 4.0469 0.00000
287 4.2016 0.00000
288 4.2450 0.00000
289 4.4934 0.00000
290 4.5845 0.00000
291 4.6804 0.00000
292 4.7269 0.00000
293 4.9398 0.00000
294 5.0930 0.00000
295 5.2196 0.00000
296 5.2482 0.00000
297 5.3647 0.00000
298 5.3990 0.00000
299 5.5601 0.00000
300 5.5777 0.00000
301 5.6428 0.00000
302 5.7044 0.00000
303 5.8602 0.00000
304 5.9400 0.00000
305 6.0173 0.00000
306 6.1041 0.00000
307 6.1422 0.00000
308 6.2347 0.00000
309 6.2474 0.00000
310 6.2758 0.00000
311 6.3693 0.00000
312 6.3901 0.00000
313 6.4115 0.00000
314 6.4554 0.00000
315 6.4792 0.00000
316 6.5210 0.00000
317 6.5268 0.00000
318 6.5510 0.00000
319 6.5814 0.00000
320 6.6049 0.00000
321 6.6670 0.00000
322 6.6818 0.00000
323 6.7134 0.00000
324 6.7464 0.00000
325 6.7755 0.00000
326 6.8013 0.00000
327 6.8328 0.00000
328 6.8436 0.00000
329 6.8649 0.00000
330 6.8929 0.00000
331 6.9116 0.00000
332 6.9166 0.00000
333 6.9477 0.00000
334 6.9701 0.00000
335 6.9848 0.00000
336 7.0037 0.00000
337 7.0249 0.00000
338 7.0911 0.00000
339 7.1486 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.200 26.793 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.793 37.393 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.985 -0.000
-0.001 -0.002 0.000 -0.000 4.282 0.000 -0.000 7.985
-0.004 -0.005 7.985 -0.000 0.000 14.903 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.902 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.902
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.198 0.011 0.074 -0.081 -0.006 -0.033
-7.078 3.882 -0.116 -0.006 -0.042 0.046 0.003 0.019
0.198 -0.116 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ 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 57491.26384 57262.56560-68780.56732 13.43615 318.85051 -150.89484
Hartree 67517.95786 67044.00060-56612.94586 40.88756 315.83858 -33.79032
E(xc) -2610.61859 -2609.22977 -2610.40688 0.78257 -0.17091 -0.36695
Local ************************117500.25688 -30.15511 -637.25058 137.38389
n-local -803.85593 -796.62965 -781.20679 -9.36014 -0.85453 -4.80942
augment 336.43352 331.83509 329.20451 -0.37286 0.25453 3.44209
Kinetic 10546.82610 10471.53080 10429.33670 -7.67990 3.40433 51.35168
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8217022 -27.5874373 -42.7315621 7.5382654 0.0719247 2.3161387
in kB -12.8359320 -19.8696210 -30.7770502 5.4293726 0.0518031 1.6681795
external PRESSURE = -21.1608677 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.531E+01 0.111E+02 0.735E+02 -.486E+01 -.102E+02 -.733E+02 -.450E+00 -.753E+00 -.889E-01 -.775E-04 -.486E-04 -.723E-04
0.223E+01 0.778E+01 0.231E+03 -.238E+01 -.757E+01 -.231E+03 0.752E-01 -.270E+00 -.358E+00 0.662E-05 -.383E-04 0.212E-03
0.393E+02 0.586E+02 -.453E+03 -.393E+02 -.594E+02 0.454E+03 0.778E-01 0.773E+00 -.367E+00 -.282E-04 0.105E-03 0.312E-03
0.225E+01 -.919E+01 0.508E+03 -.258E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.142E+01 -.264E-04 -.108E-03 0.562E-03
0.192E+02 -.157E+01 -.763E+02 -.163E+02 0.255E+01 0.770E+02 -.292E+01 -.561E+00 -.119E+01 -.177E-03 -.374E-04 -.745E-04
0.815E+01 0.278E+00 0.375E+03 -.797E+01 -.104E+00 -.375E+03 -.191E+00 -.157E+00 0.249E+00 -.107E-03 -.552E-04 0.527E-03
-.101E+02 0.725E+01 -.213E+03 0.363E+01 -.487E+01 0.214E+03 0.628E+01 -.244E+01 -.555E+00 0.102E-04 -.324E-04 0.683E-04
0.275E+00 0.294E-01 0.746E+02 -.385E+00 -.217E+00 -.743E+02 0.662E-02 -.240E-01 -.104E-01 -.663E-04 0.360E-04 -.355E-04
-.355E+00 0.565E+01 0.228E+03 0.257E+00 -.529E+01 -.227E+03 0.793E-01 -.353E+00 -.293E+00 0.835E-06 0.293E-04 0.235E-03
0.266E+02 -.604E+02 -.435E+03 -.283E+02 0.600E+02 0.435E+03 0.150E+01 0.452E+00 0.458E+00 -.112E-03 -.474E-04 0.450E-03
0.303E+01 -.144E+02 0.509E+03 -.327E+01 0.171E+02 -.511E+03 0.245E+00 -.262E+01 0.157E+01 -.747E-04 0.190E-03 0.396E-03
0.123E+02 0.273E+01 -.103E+03 -.118E+02 -.309E+01 0.102E+03 -.152E+00 0.223E+00 0.768E+00 -.238E-03 0.381E-04 -.875E-04
0.663E+01 -.218E+01 0.374E+03 -.656E+01 0.218E+01 -.374E+03 -.712E-01 -.328E-01 0.329E+00 -.861E-04 0.759E-04 0.487E-03
0.159E+01 0.147E+02 -.271E+03 -.891E+00 -.139E+02 0.272E+03 -.674E+00 -.783E+00 -.746E+00 0.652E-04 0.168E-05 -.109E-04
-.445E+01 -.160E+01 0.805E+02 0.452E+01 0.116E+01 -.809E+02 -.379E-01 0.395E+00 0.198E+00 0.764E-04 -.374E-04 -.256E-04
-.641E+01 0.636E+01 0.227E+03 0.641E+01 -.606E+01 -.227E+03 0.754E-01 -.318E+00 0.194E+00 0.538E-05 -.247E-04 0.249E-03
-.419E+02 0.915E+02 -.489E+03 0.391E+02 -.871E+02 0.487E+03 0.284E+01 -.438E+01 0.230E+01 0.429E-04 0.628E-04 0.423E-03
-.579E+01 -.439E+01 0.511E+03 0.540E+01 0.716E+01 -.512E+03 0.443E+00 -.279E+01 0.153E+01 -.372E-04 -.388E-04 0.573E-03
0.716E+00 -.154E+02 -.659E+02 -.116E+01 0.167E+02 0.656E+02 0.247E+00 -.415E+00 0.127E+00 0.161E-03 -.273E-04 -.122E-03
-.126E+01 0.713E+00 0.381E+03 0.130E+01 -.698E+00 -.380E+03 -.138E-01 0.274E-01 -.375E+00 0.106E-03 -.121E-03 0.510E-03
-.958E+01 -.218E+02 -.227E+03 0.122E+02 0.216E+02 0.226E+03 -.258E+01 0.144E+00 0.141E+01 0.423E-04 -.326E-04 0.175E-03
-.330E+01 -.849E+01 0.746E+02 0.311E+01 0.753E+01 -.742E+02 0.134E+00 0.897E+00 -.269E+00 0.441E-04 0.573E-04 0.260E-04
0.240E-01 0.451E+01 0.232E+03 0.334E+00 -.428E+01 -.232E+03 -.302E+00 -.195E+00 0.201E+00 0.260E-05 0.377E-04 0.265E-03
-.277E+02 -.719E+02 -.460E+03 0.237E+02 0.735E+02 0.465E+03 0.384E+01 -.157E+01 -.487E+01 -.276E-04 -.889E-04 0.481E-03
-.652E+01 -.676E+01 0.512E+03 0.600E+01 0.954E+01 -.513E+03 0.568E+00 -.278E+01 0.155E+01 -.298E-04 0.241E-03 0.575E-03
-.472E+01 0.216E+01 -.103E+03 0.382E+01 -.370E+01 0.102E+03 0.124E+01 0.882E+00 0.222E+01 0.194E-03 0.128E-04 -.109E-03
-.265E+01 -.645E+01 0.385E+03 0.244E+01 0.608E+01 -.385E+03 0.211E+00 0.376E+00 -.121E+00 0.107E-03 0.668E-04 0.466E-03
-.300E+02 0.163E+02 -.279E+03 0.264E+02 -.167E+02 0.279E+03 0.350E+01 0.443E+00 0.586E+00 -.992E-06 0.634E-04 0.835E-04
-.250E+02 0.243E+02 -.545E+03 0.284E+02 -.239E+02 0.542E+03 -.353E+01 -.342E+00 0.263E+01 -.680E-04 -.886E-04 0.686E-03
-.928E+01 0.657E+02 -.568E+03 0.665E+01 -.644E+02 0.565E+03 0.264E+01 -.115E+01 0.256E+01 0.258E-03 0.453E-04 0.636E-03
0.244E+02 -.251E+02 -.544E+03 -.182E+02 0.238E+02 0.549E+03 -.590E+01 0.118E+01 -.477E+01 0.238E-03 -.215E-03 0.660E-03
0.762E+02 -.480E+02 0.902E+03 -.961E+02 0.411E+02 -.928E+03 0.198E+02 0.690E+01 0.255E+02 0.262E-04 0.854E-05 0.946E-04
0.541E+02 -.251E+02 -.116E+03 -.644E+02 0.373E+02 0.129E+03 0.102E+02 -.122E+02 -.130E+02 -.317E-03 -.150E-03 -.711E-04
0.108E+03 0.540E+01 0.457E+03 -.132E+03 -.712E+01 -.457E+03 0.240E+02 0.174E+01 -.366E+00 -.147E-03 -.143E-03 0.570E-03
0.806E+02 0.102E+03 -.336E+03 -.888E+02 -.113E+03 0.317E+03 0.822E+01 0.108E+02 0.193E+02 -.131E-03 -.131E-03 0.225E-03
-.381E+02 0.795E+02 0.862E+03 0.316E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.145E+02 -.434E-04 -.298E-03 0.183E-03
-.608E+02 -.287E+02 0.706E+02 0.793E+02 0.382E+02 -.794E+02 -.184E+02 -.976E+01 0.870E+01 -.147E-03 -.121E-03 -.242E-03
-.858E+02 0.655E+01 0.447E+03 0.107E+03 -.912E+01 -.447E+03 -.211E+02 0.248E+01 -.176E+00 0.587E-04 -.552E-04 0.671E-03
0.258E+02 -.238E+02 -.621E+03 -.184E+02 0.933E+01 0.638E+03 -.738E+01 0.146E+02 -.176E+02 -.275E-04 -.536E-04 0.672E-03
0.168E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.712E+03 0.370E+01 0.230E+02 0.426E+01 -.893E-04 -.215E-03 0.782E-03
0.589E+02 -.827E+01 -.914E+02 -.728E+02 0.571E+01 0.754E+02 0.135E+02 0.192E+01 0.170E+02 0.225E-03 -.877E-04 -.291E-03
0.167E+02 -.937E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.174E+01 -.212E+02 -.454E+01 -.168E-03 -.433E-04 0.765E-03
0.510E+02 -.824E+02 -.322E+03 -.559E+02 0.989E+02 0.338E+03 0.481E+01 -.165E+02 -.166E+02 -.317E-03 -.436E-04 0.179E-04
-.212E+02 0.976E+02 0.160E+03 0.281E+02 -.119E+03 -.150E+03 -.677E+01 0.217E+02 -.910E+01 -.376E-04 -.103E-03 0.335E-04
0.801E+02 0.878E+02 -.855E+03 -.828E+02 -.714E+02 0.886E+03 0.258E+01 -.163E+02 -.303E+02 -.447E-03 0.274E-03 0.294E-03
-.251E+02 -.453E+02 0.302E+03 0.316E+02 0.585E+02 -.313E+03 -.656E+01 -.132E+02 0.105E+02 -.377E-04 -.104E-03 0.168E-03
-.612E+02 0.116E+03 -.935E+03 0.660E+02 -.124E+03 0.957E+03 -.469E+01 0.766E+01 -.223E+02 -.130E-03 0.208E-03 0.869E-03
0.895E+02 -.470E+02 0.891E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.138E-03 -.920E-04 0.601E-03
0.739E+02 -.452E+02 -.694E+02 -.894E+02 0.543E+02 0.787E+02 0.152E+02 -.897E+01 -.974E+01 -.270E-03 0.599E-04 -.105E-03
0.103E+03 -.304E+00 0.455E+03 -.127E+03 -.116E+01 -.455E+03 0.241E+02 0.153E+01 -.550E+00 -.165E-03 0.969E-04 0.573E-03
-.730E+02 -.528E+01 -.422E+03 0.911E+02 -.734E+01 0.408E+03 -.181E+02 0.126E+02 0.138E+02 0.114E-03 0.135E-03 0.184E-03
-.462E+02 0.852E+02 0.860E+03 0.404E+02 -.114E+03 -.844E+03 0.585E+01 0.288E+02 -.160E+02 -.865E-04 0.463E-03 0.298E-03
-.502E+02 -.412E+02 0.592E+02 0.647E+02 0.518E+02 -.701E+02 -.145E+02 -.105E+02 0.109E+02 -.199E-03 0.233E-03 -.685E-04
-.893E+02 0.386E+01 0.447E+03 0.111E+03 -.558E+01 -.446E+03 -.219E+02 0.168E+01 -.312E+00 0.521E-04 0.712E-04 0.656E-03
-.719E+02 0.736E+02 -.708E+03 0.921E+02 -.820E+02 0.726E+03 -.202E+02 0.856E+01 -.178E+02 0.156E-03 0.858E-04 0.274E-03
0.100E+02 0.949E+02 0.693E+03 -.122E+02 -.118E+03 -.696E+03 0.225E+01 0.232E+02 0.235E+01 -.934E-04 0.111E-03 0.789E-03
0.435E+02 0.267E+02 -.142E+03 -.545E+02 -.307E+02 0.125E+03 0.113E+02 0.421E+01 0.171E+02 0.244E-03 0.831E-04 -.244E-03
0.183E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.161E+01 -.211E+02 -.389E+01 -.221E-03 0.199E-03 0.615E-03
0.624E+02 0.796E+01 -.402E+03 -.745E+02 -.597E+01 0.419E+03 0.119E+02 -.197E+01 -.171E+02 -.334E-03 0.875E-04 -.154E-03
-.354E+02 0.767E+02 0.131E+03 0.448E+02 -.958E+02 -.118E+03 -.935E+01 0.192E+02 -.133E+02 0.134E-04 -.395E-05 0.519E-04
-.408E+02 -.395E+02 0.345E+03 0.517E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.158E+02 0.329E-04 0.114E-03 0.222E-03
-.111E+03 -.634E+02 -.911E+03 0.121E+03 0.704E+02 0.934E+03 -.106E+02 -.701E+01 -.221E+02 0.908E-06 -.376E-03 0.107E-02
0.688E+02 -.476E+02 0.909E+03 -.902E+02 0.409E+02 -.933E+03 0.214E+02 0.663E+01 0.247E+02 -.589E-04 0.763E-04 0.436E-03
0.510E+02 -.182E+02 -.119E+03 -.641E+02 0.319E+02 0.134E+03 0.132E+02 -.138E+02 -.145E+02 0.320E-03 -.134E-03 -.164E-03
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.519E+02 -.556E+03 0.162E+02 0.108E+02 0.120E+02 0.359E-04 -.172E-03 0.688E-03
-.156E+02 0.112E+03 -.350E+03 0.510E+01 -.127E+03 0.332E+03 0.105E+02 0.145E+02 0.184E+02 0.275E-03 -.145E-03 0.338E-03
-.575E+02 0.824E+02 0.855E+03 0.542E+02 -.111E+03 -.839E+03 0.330E+01 0.289E+02 -.167E+02 0.233E-03 -.126E-03 0.211E-03
-.792E+02 -.447E+02 0.115E+03 0.973E+02 0.562E+02 -.129E+03 -.180E+02 -.115E+02 0.134E+02 0.180E-03 -.120E-03 -.179E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.328E+03 -.714E+01 0.123E+02 -.157E+02 0.394E-04 -.123E-03 0.610E-03
-.674E+02 -.107E+03 -.490E+03 0.769E+02 0.131E+03 0.484E+03 -.948E+01 -.240E+02 0.589E+01 -.157E-03 -.191E-03 0.602E-03
0.219E-02 0.701E+02 0.696E+03 0.421E+00 -.869E+02 -.699E+03 -.354E+00 0.168E+02 0.356E+01 0.193E-03 -.278E-03 0.655E-03
0.102E+02 0.643E+02 -.129E+03 -.145E+02 -.804E+02 0.115E+03 0.534E+01 0.157E+02 0.123E+02 -.323E-03 -.177E-03 0.109E-03
0.548E+01 -.823E+02 0.642E+03 -.830E+01 0.102E+03 -.637E+03 0.276E+01 -.197E+02 -.499E+01 0.363E-04 -.107E-03 0.869E-03
-.952E+01 -.146E+03 -.323E+03 0.254E+01 0.167E+03 0.336E+03 0.695E+01 -.213E+02 -.136E+02 0.368E-03 -.503E-04 0.769E-04
-.313E+02 0.590E+02 0.146E+03 0.365E+02 -.742E+02 -.134E+03 -.525E+01 0.152E+02 -.119E+02 -.290E-04 -.498E-04 0.229E-03
0.131E+02 0.209E+03 -.906E+03 -.195E+02 -.231E+03 0.922E+03 0.624E+01 0.220E+02 -.163E+02 0.463E-03 0.292E-04 0.715E-03
-.150E+02 -.615E+02 0.290E+03 0.184E+02 0.778E+02 -.299E+03 -.336E+01 -.163E+02 0.894E+01 0.160E-03 -.480E-04 0.225E-03
0.747E+02 0.127E+03 -.990E+03 -.874E+02 -.129E+03 0.102E+04 0.127E+02 0.239E+01 -.287E+02 0.180E-03 0.277E-03 0.783E-03
0.709E+02 -.472E+02 0.904E+03 -.930E+02 0.413E+02 -.928E+03 0.222E+02 0.591E+01 0.239E+02 -.514E-05 -.244E-03 0.784E-03
0.445E+02 -.584E+02 -.111E+03 -.556E+02 0.706E+02 0.126E+03 0.109E+02 -.121E+02 -.155E+02 0.232E-03 0.800E-04 -.186E-03
0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.139E+02 0.115E-04 0.587E-04 0.679E-03
-.107E+02 0.797E+01 -.490E+03 0.119E+02 -.236E+02 0.480E+03 -.125E+01 0.156E+02 0.102E+02 -.358E-04 0.149E-03 0.364E-03
-.549E+02 0.820E+02 0.856E+03 0.506E+02 -.111E+03 -.839E+03 0.438E+01 0.289E+02 -.167E+02 0.237E-03 0.450E-03 0.473E-03
-.614E+02 -.368E+02 0.804E+02 0.765E+02 0.488E+02 -.933E+02 -.151E+02 -.119E+02 0.128E+02 0.137E-03 0.197E-03 0.562E-05
-.507E+02 0.348E+02 0.358E+03 0.613E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.134E+02 0.896E-04 0.111E-03 0.618E-03
-.100E+03 0.569E+02 -.648E+03 0.117E+03 -.650E+02 0.656E+03 -.172E+02 0.819E+01 -.834E+01 -.241E-03 0.135E-03 0.223E-03
0.449E+01 0.491E+02 0.701E+03 -.456E+01 -.641E+02 -.705E+03 0.142E+00 0.150E+02 0.376E+01 0.188E-03 0.157E-03 0.579E-03
0.474E+02 0.618E+02 -.184E+03 -.617E+02 -.755E+02 0.169E+03 0.134E+02 0.141E+02 0.172E+02 -.226E-03 0.176E-03 0.190E-04
0.116E+01 -.921E+02 0.655E+03 -.333E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.401E+01 0.818E-04 0.210E-03 0.748E-03
0.227E+02 0.145E+02 -.390E+03 -.328E+02 -.842E+01 0.402E+03 0.101E+02 -.606E+01 -.123E+02 0.382E-03 0.595E-04 0.503E-04
-.363E+02 0.227E+02 0.127E+03 0.461E+02 -.301E+02 -.112E+03 -.973E+01 0.741E+01 -.145E+02 -.496E-04 0.621E-04 0.246E-03
0.449E+02 -.113E+03 -.642E+03 -.621E+02 0.114E+03 0.623E+03 0.171E+02 -.236E+00 0.183E+02 0.371E-03 -.729E-04 0.819E-03
-.235E+02 -.528E+02 0.302E+03 0.292E+02 0.659E+02 -.313E+03 -.567E+01 -.131E+02 0.113E+02 0.137E-03 0.129E-03 0.266E-03
0.571E+02 -.148E+03 -.795E+03 -.351E+02 0.140E+03 0.788E+03 -.221E+02 0.765E+01 0.624E+01 0.480E-05 -.171E-03 0.111E-02
0.313E+02 0.106E+03 -.913E+03 -.349E+02 -.108E+03 0.927E+03 0.371E+01 0.263E+01 -.137E+02 0.310E-03 -.101E-03 0.125E-02
-.663E+01 -.446E+01 -.493E+03 -.136E+02 0.286E+02 0.485E+03 0.202E+02 -.241E+02 0.743E+01 0.461E-03 -.112E-03 0.460E-03
-.935E+02 -.169E+03 -.939E+03 0.124E+03 0.163E+03 0.963E+03 -.303E+02 0.603E+01 -.243E+02 -.330E-03 -.129E-03 0.424E-03
-.922E+02 0.111E+02 -.920E+03 0.113E+03 0.200E+02 0.931E+03 -.212E+02 -.311E+02 -.106E+02 -.404E-03 0.676E-04 0.144E-02
0.931E+02 -.159E+03 -.707E+03 -.105E+03 0.186E+03 0.684E+03 0.123E+02 -.270E+02 0.234E+02 -.388E-03 -.206E-03 0.825E-03
-.105E+03 0.581E+02 -.921E+03 0.910E+02 -.767E+02 0.950E+03 0.139E+02 0.187E+02 -.290E+02 0.348E-03 -.546E-03 0.784E-03
0.172E+03 -.892E+02 -.875E+03 -.208E+03 0.867E+02 0.866E+03 0.356E+02 0.250E+01 0.934E+01 -.134E-03 -.707E-03 0.562E-03
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.247E-04 -.898E-04 0.180E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.129E-04 -.582E-04 -.651E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.116E-04 0.982E-05 0.891E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.369E-04 0.916E-04 -.199E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.250E-04 -.904E-04 0.539E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.660E-04 -.385E-04 -.848E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.377E-04 -.904E-04 0.114E-03
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.778E-04 0.876E-04 -.487E-04
-.325E+02 0.425E+02 -.304E+02 0.380E+02 -.459E+02 0.260E+02 -.555E+01 0.346E+01 0.429E+01 0.761E-04 -.267E-04 0.336E-04
0.470E+02 0.538E+02 -.960E+02 -.530E+02 -.584E+02 0.928E+02 0.593E+01 0.461E+01 0.321E+01 -.592E-04 0.551E-04 0.471E-04
0.493E+02 -.759E+02 -.149E+03 -.544E+02 0.823E+02 0.148E+03 0.517E+01 -.641E+01 0.193E+00 0.309E-04 -.533E-04 0.748E-04
-.251E+02 0.759E+02 -.160E+03 0.276E+02 -.836E+02 0.160E+03 -.251E+01 0.774E+01 -.352E+00 -.866E-04 0.139E-03 0.199E-03
0.292E+02 0.102E+01 -.197E+03 -.333E+02 -.402E+01 0.203E+03 0.407E+01 0.308E+01 -.635E+01 -.293E-04 -.544E-04 0.131E-03
-.874E+02 -.288E+02 -.140E+03 0.951E+02 0.318E+02 0.138E+03 -.758E+01 -.308E+01 0.157E+01 0.467E-05 -.120E-03 0.122E-03
-.243E+02 -.408E+02 -.190E+03 0.288E+02 0.430E+02 0.197E+03 -.432E+01 -.233E+01 -.693E+01 0.409E-04 -.132E-03 -.210E-04
0.544E+02 -.625E+02 -.197E+03 -.571E+02 0.654E+02 0.204E+03 0.255E+01 -.287E+01 -.687E+01 -.233E-04 -.669E-04 0.218E-03
-----------------------------------------------------------------------------------------------
-.108E+03 -.739E+02 0.687E+02 0.426E-12 -.497E-12 0.173E-11 0.108E+03 0.740E+02 -.687E+02 0.897E-03 -.179E-02 0.376E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.001508 0.101137 0.137970
3.60745 1.20693 7.19747 -0.076707 -0.057037 -0.009630
2.93740 0.86102 14.25717 0.037542 -0.025135 -0.028307
0.94443 3.87244 3.50819 -0.011949 -0.033032 0.036303
0.87618 3.72096 10.83849 -0.043167 0.415484 -0.471058
3.39064 3.61268 5.35788 -0.006242 0.015496 -0.018890
3.34529 3.37204 12.56586 -0.159328 -0.064311 0.207280
1.22142 6.14950 8.95038 -0.103143 -0.212292 0.257850
3.66488 6.08197 7.18600 -0.018774 0.004382 0.103906
3.13680 5.77868 14.39156 -0.125902 0.054718 0.173373
1.07195 8.73013 3.43572 0.003731 -0.002971 0.034387
0.82611 8.53496 10.86184 0.302535 -0.135497 0.030976
3.47007 8.49364 5.35472 -0.006599 -0.040288 -0.021524
3.33694 8.19132 12.62317 0.028145 -0.052844 0.134306
6.05402 1.68671 9.06180 0.028839 -0.049440 -0.151437
8.43817 0.96283 7.22206 0.076287 -0.019503 -0.042265
7.88097 1.22336 14.48210 0.013659 -0.003673 0.044669
5.77992 3.59475 3.48153 0.051872 -0.012573 0.047457
5.81259 4.13731 10.80144 -0.198698 0.863695 -0.210668
8.21829 3.38571 5.37797 0.023985 0.041927 -0.021028
8.13623 3.45426 12.55976 0.000378 -0.014294 0.079150
6.12592 6.61369 9.02469 -0.058669 -0.065247 0.177345
8.50051 5.89070 7.14882 0.055940 0.029910 0.085060
7.91962 6.44268 15.31797 -0.146400 0.049229 0.140161
5.85112 8.47203 3.45956 0.038874 -0.001362 0.064472
5.71534 9.01134 10.85393 0.349896 -0.661184 0.564633
8.31669 8.28469 5.30648 -0.000962 0.008221 -0.045256
8.15503 8.34684 12.78051 -0.028148 -0.005020 0.090651
9.38620 3.79586 15.25096 -0.086342 0.023811 0.048826
5.22945 2.21784 15.27481 0.017617 0.097817 0.054395
5.65665 5.00472 16.79942 0.344718 -0.110705 0.098169
0.66226 0.16681 2.42295 -0.009936 -0.013091 -0.005842
0.75887 0.29854 10.27441 -0.108222 0.001974 -0.082986
2.90234 2.36454 6.28998 0.002058 0.022801 0.004977
2.94435 1.80432 12.91208 0.029422 -0.073772 0.056773
1.46938 2.63659 2.52250 0.009442 0.030902 -0.012822
1.48663 2.71351 9.72389 -0.034072 -0.186340 -0.144440
4.03951 4.78911 6.27773 0.020524 -0.089535 -0.037100
3.42427 4.25827 13.94437 0.005166 0.127754 -0.040032
4.49760 3.02877 4.31449 0.038822 -0.021141 -0.019507
4.33448 3.67200 11.26242 -0.329327 -0.640383 1.088089
2.13493 4.26225 4.55615 -0.050736 0.021489 -0.009631
1.90490 3.95702 12.03660 -0.066146 0.014873 -0.126595
2.56977 0.70314 8.34894 0.041184 -0.007048 -0.047726
1.45605 0.69739 14.91555 -0.053057 0.041341 -0.005833
0.10127 1.42851 7.87645 -0.048439 0.019339 -0.057997
8.73085 2.26770 15.43719 0.041553 0.068712 -0.017145
0.45962 5.08884 2.57202 -0.005257 -0.002609 0.002946
0.65559 5.15467 10.10537 -0.252819 0.165807 -0.438529
2.96912 7.25033 6.28584 -0.016745 0.063435 -0.038616
3.67190 6.70157 13.16012 -0.032710 -0.055605 -0.031292
1.58035 7.44972 2.50044 0.006870 -0.011820 -0.009285
1.36834 7.60243 9.65692 -0.028226 0.114688 0.016462
4.07443 9.68731 6.28742 0.020700 -0.044750 -0.008514
3.64344 9.18887 13.86979 -0.032095 0.132846 0.019742
4.60886 7.90561 4.34981 0.027617 0.003085 -0.004937
4.25067 8.49844 11.33230 0.337135 0.172443 -0.391388
2.24022 9.12930 4.50392 -0.036147 0.024162 -0.005315
1.78935 8.42691 12.17673 -0.121916 0.024605 -0.093003
2.66471 5.64461 8.39878 0.064309 0.023256 -0.091290
0.24468 6.27738 7.66230 -0.020086 0.060982 -0.095770
8.97682 5.27054 15.91414 -0.051982 -0.065256 -0.049346
5.40179 9.64412 2.45033 0.005114 -0.014635 -0.015149
5.57307 0.80063 10.34514 0.082485 -0.038231 0.213638
7.93010 1.91788 6.01076 -0.028571 0.037792 0.009818
7.60645 1.98111 13.05065 -0.000472 0.000090 -0.052209
6.30340 2.32626 2.53849 -0.015827 0.015301 -0.009803
6.38445 3.18246 9.61212 0.069526 -0.079273 0.158428
8.53081 4.35370 6.64493 -0.009618 -0.103497 -0.065275
8.95842 4.19382 13.72847 0.020009 0.006448 -0.017905
9.46665 3.22759 4.35691 0.068221 -0.027290 -0.030626
9.18737 3.20005 11.41404 1.057364 -0.353153 -1.710189
6.94432 3.96806 4.55966 -0.059693 0.015496 -0.016383
6.85173 4.26492 12.04772 -0.027098 0.024088 -0.004761
7.35881 0.96868 8.43178 -0.076574 0.022763 0.048674
6.46317 1.07602 15.30993 -0.068951 0.015633 -0.070091
4.91743 1.83061 7.91856 0.052462 0.010166 0.051586
3.79044 1.49401 15.50971 0.022978 -0.042915 -0.032329
5.36508 4.78358 2.47861 -0.008174 0.007353 -0.033093
5.69316 5.66081 10.26478 -0.214818 0.077584 -0.384865
8.01512 6.79763 5.89224 -0.031399 0.052335 -0.027295
8.08385 7.00970 13.75409 -0.010099 0.010786 -0.010618
6.34351 7.18914 2.52059 0.007440 0.010142 -0.012212
6.28342 8.11344 9.62901 -0.017476 0.101220 -0.102175
8.63301 9.22321 6.59846 0.008426 -0.041886 -0.010876
8.56638 9.54853 13.94556 -0.004176 0.056407 -0.068357
9.56397 8.15141 4.28599 0.076776 -0.024463 -0.018094
9.09184 8.09275 11.38789 -0.946156 0.368694 2.062902
7.04670 8.88143 4.49138 -0.076108 0.044696 -0.034972
6.71793 8.83732 12.16339 0.026603 0.023713 0.006095
7.52852 6.07982 8.43060 -0.005896 -0.013572 -0.041691
6.44129 5.78311 15.51960 0.011995 -0.010062 0.140623
5.03364 6.65883 7.83177 -0.018907 0.017988 -0.082683
4.00175 5.87546 15.80207 -0.095002 -0.009303 -0.268730
5.34389 3.44570 16.30619 0.112944 0.182077 0.048237
5.24101 2.69117 13.68201 0.037598 -0.025706 0.019977
8.17507 7.66204 16.39534 0.007559 -0.026434 -0.085049
1.17133 3.61005 15.76739 -0.046332 0.004503 -0.021653
1.64228 6.35561 14.72994 0.023347 -0.139393 -0.013495
6.87102 4.80591 17.95722 -0.020740 0.071699 -0.176596
4.56430 5.60775 17.96572 0.148979 -0.045551 -0.209732
0.96997 1.11061 2.51920 0.001879 -0.015350 -0.007426
1.91101 2.92067 1.70578 0.005788 -0.015793 0.004791
0.89969 5.98315 2.57297 0.006801 0.002615 -0.002225
2.01151 7.69841 1.66639 -0.002140 -0.012346 0.022181
5.73694 0.83651 2.53741 0.005096 -0.010633 -0.022483
6.67964 2.59178 1.68331 0.002926 -0.010718 0.006762
5.73957 5.70577 2.54378 0.014128 0.012751 -0.003205
6.73312 7.44186 1.66745 0.008610 -0.019006 0.015684
5.94842 2.24399 13.16520 0.018856 0.036467 -0.039000
0.76145 0.14581 14.50733 0.005820 -0.014145 -0.020865
7.55149 8.40747 16.34550 0.071527 -0.032022 0.032172
1.45159 2.67172 15.79567 0.048285 0.014810 0.013408
1.17633 5.96772 15.49670 -0.016093 0.085411 -0.077185
7.74445 5.17194 17.74759 0.126377 -0.120549 -0.060409
5.06880 5.87028 18.74831 0.127944 -0.142615 0.317478
3.65474 6.24533 16.64955 -0.134926 -0.003046 -0.228071
-----------------------------------------------------------------------------------
total drift: 0.069198 0.053709 0.020396
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2907571293 eV
energy without entropy= -846.3028926491 energy(sigma->0) = -846.29480230
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.110
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.473 2.006
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.983 0.498 2.109
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.117
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.525 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.946 0.472 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.931 0.456 2.005
25 0.629 0.983 0.500 2.112
26 0.616 0.968 0.504 2.087
27 0.617 0.981 0.518 2.116
28 0.598 0.882 0.423 1.903
29 0.623 0.955 0.473 2.051
30 0.621 0.963 0.486 2.071
31 0.597 0.882 0.424 1.903
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.238 3.000 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.981 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.991 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.240 2.950 0.006 4.196
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.991 0.007 4.239
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.240 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.222
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 2.963 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.944 0.005 4.182
87 1.229 3.009 0.004 4.242
88 1.239 2.951 0.006 4.195
89 1.233 2.995 0.005 4.233
90 1.229 2.982 0.004 4.216
91 1.231 3.007 0.005 4.244
92 1.239 2.963 0.006 4.208
93 1.231 3.007 0.005 4.242
94 1.238 2.990 0.009 4.236
95 1.227 2.993 0.004 4.224
96 1.245 2.979 0.010 4.235
97 1.244 2.950 0.011 4.205
98 1.245 2.957 0.011 4.214
99 1.244 2.957 0.011 4.212
100 1.244 2.948 0.010 4.203
101 1.249 2.944 0.011 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.156 0.006 0.000 0.162
117 0.143 0.006 0.000 0.149
--------------------------------------------------
tot 108.09 239.17 16.03 363.30
total amount of memory used by VASP MPI-rank0 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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): 1019.949
User time (sec): 843.052
System time (sec): 176.897
Elapsed time (sec): 1020.171
Maximum memory used (kb): 941616.
Average memory used (kb): N/A
Minor page faults: 303366
Major page faults: 0
Voluntary context switches: 21519