./iterations/neb0_image06_iter43_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 10:00:25
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 0.304 0.090 0.610- 55 1.62 45 1.63 35 1.63 78 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 0.348 0.537- 39 1.64 43 1.64 35 1.65 41 1.67
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 0.324 0.594 0.616- 39 1.61 94 1.63 51 1.63 99 1.63
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 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 51 1.61 57 1.62 55 1.62 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 0.811 0.124 0.617- 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 0.353 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 0.811 0.657 0.653- 92 1.63 97 1.64 82 1.67 62 1.68
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 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.539 0.227 0.652- 95 1.62 78 1.62 96 1.65 76 1.68
31 0.579 0.514 0.717- 95 1.66 100 1.67 92 1.68 101 1.74 94 2.09
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 0.188 0.553- 3 1.63 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 0.357 0.439 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 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.152 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 0.231 0.658- 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 0.378 0.690 0.564- 14 1.61 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 0.945 0.592- 3 1.62 14 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 12 1.63 14 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 0.919 0.538 0.679- 29 1.66 24 1.68
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 0.783 0.201 0.556- 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 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 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 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.109 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.62 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 0.829 0.717 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 0.883 0.979 0.594- 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 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.660 0.590 0.661- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.602 0.675- 117 1.01 10 1.63 31 2.09
95 0.544 0.355 0.695- 30 1.62 31 1.66
96 0.541 0.274 0.584- 110 0.98 30 1.65
97 0.831 0.781 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.168 0.648 0.628- 114 0.97 10 1.63
100 0.695 0.483 0.767- 115 0.96 31 1.67
101 0.471 0.597 0.765- 116 0.98 31 1.74
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 0.613 0.228 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.97
115 0.781 0.532 0.766- 100 0.96
116 0.507 0.604 0.804- 101 0.98
117 0.386 0.641 0.714- 94 1.01
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
0.303886320 0.089690880 0.609533840
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342929580 0.348142900 0.536928950
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323870260 0.593783970 0.615946660
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342690620 0.840504420 0.539333390
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810697090 0.123529740 0.617389380
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834981610 0.353379010 0.536187870
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811448420 0.657117950 0.652819090
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837333150 0.854934180 0.545440280
0.963373370 0.387204020 0.650925120
0.539243990 0.226839930 0.651523270
0.578901070 0.514375720 0.716586560
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302105900 0.187974370 0.553016590
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356510740 0.439146710 0.595319070
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195555610 0.407422470 0.513591900
0.263719420 0.072158670 0.356370560
0.151612890 0.071761840 0.637136550
0.010392970 0.146599630 0.336202620
0.896297390 0.231049880 0.658442570
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378302340 0.689660920 0.563658960
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374246030 0.945338400 0.591650670
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183634730 0.863944930 0.519512360
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919001370 0.537701520 0.678784310
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782896570 0.200719180 0.556212080
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919884430 0.429006080 0.585960390
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702983940 0.436753860 0.514408240
0.755190000 0.099409530 0.359906590
0.665359720 0.109192920 0.652772230
0.504645980 0.187864810 0.338000330
0.393649540 0.150228970 0.662854210
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829046710 0.717063230 0.586586100
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.882868280 0.979056680 0.594301610
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690206630 0.906891620 0.519271510
0.772605710 0.623934630 0.359856240
0.659792250 0.589741160 0.661389280
0.516571310 0.683355240 0.334295690
0.410495850 0.602037850 0.675168920
0.543549980 0.355477930 0.695085360
0.540676950 0.273618980 0.583646830
0.831357840 0.781482680 0.699558640
0.120124280 0.367118040 0.672939460
0.168235640 0.648045660 0.628008220
0.694834700 0.482993900 0.767364450
0.470928770 0.596688820 0.764923240
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
0.612619920 0.227818060 0.561311750
0.081317700 0.015200580 0.619007330
0.768544070 0.858356710 0.695264530
0.147893590 0.270421770 0.674320850
0.114620200 0.614317740 0.660188680
0.780879340 0.531515780 0.765518730
0.507353710 0.604001350 0.803752660
0.386437800 0.641496910 0.713656720
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
0.30388632 0.08969088 0.60953384
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34292958 0.34814290 0.53692895
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32387026 0.59378397 0.61594666
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34269062 0.84050442 0.53933339
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81069709 0.12352974 0.61738938
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83498161 0.35337901 0.53618787
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81144842 0.65711795 0.65281909
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83733315 0.85493418 0.54544028
0.96337337 0.38720402 0.65092512
0.53924399 0.22683993 0.65152327
0.57890107 0.51437572 0.71658656
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30210590 0.18797437 0.55301659
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35651074 0.43914671 0.59531907
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19555561 0.40742247 0.51359190
0.26371942 0.07215867 0.35637056
0.15161289 0.07176184 0.63713655
0.01039297 0.14659963 0.33620262
0.89629739 0.23104988 0.65844257
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37830234 0.68966092 0.56365896
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37424603 0.94533840 0.59165067
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18363473 0.86394493 0.51951236
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91900137 0.53770152 0.67878431
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78289657 0.20071918 0.55621208
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91988443 0.42900608 0.58596039
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70298394 0.43675386 0.51440824
0.75519000 0.09940953 0.35990659
0.66535972 0.10919292 0.65277223
0.50464598 0.18786481 0.33800033
0.39364954 0.15022897 0.66285421
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82904671 0.71706323 0.58658610
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88286828 0.97905668 0.59430161
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69020663 0.90689162 0.51927151
0.77260571 0.62393463 0.35985624
0.65979225 0.58974116 0.66138928
0.51657131 0.68335524 0.33429569
0.41049585 0.60203785 0.67516892
0.54354998 0.35547793 0.69508536
0.54067695 0.27361898 0.58364683
0.83135784 0.78148268 0.69955864
0.12012428 0.36711804 0.67293946
0.16823564 0.64804566 0.62800822
0.69483470 0.48299390 0.76736445
0.47092877 0.59668882 0.76492324
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
0.61261992 0.22781806 0.56131175
0.08131770 0.01520058 0.61900733
0.76854407 0.85835671 0.69526453
0.14789359 0.27042177 0.67432085
0.11462020 0.61431774 0.66018868
0.78087934 0.53151578 0.76551873
0.50735371 0.60400135 0.80375266
0.38643780 0.64149691 0.71365672
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96116555 0.87397664 14.27996375
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34161556 3.39241582 12.57899962
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15589545 5.78602101 14.43020125
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33928706 8.19014403 12.63533007
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89969187 1.20371332 14.46400083
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13632800 3.44343815 12.56163784
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90701307 6.40316758 15.29403674
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15924216 8.33075223 12.77840034
9.38741840 3.77303988 15.24966542
5.25456600 2.21040087 15.26367868
5.64099727 5.01224162 16.78796062
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94381656 1.83168241 12.95589571
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47395473 4.27918607 13.94694467
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90555644 3.97005492 12.03226668
2.56976642 0.70313717 8.34893544
1.47736452 0.69927033 14.92663121
0.10127243 1.42851371 7.87644740
8.73380858 2.25142397 15.42578183
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68629906 6.72027670 13.20522174
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64677308 9.21167988 13.86100257
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78939557 8.41855586 12.17096933
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95504343 5.23953568 15.90234160
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62879470 1.95587192 13.03075862
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96364825 4.18037253 13.72769251
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85010047 4.25586937 12.05139164
7.35881302 0.96867827 8.43177642
6.48347803 1.06401075 15.29293892
4.91743192 1.83061483 7.91856357
3.83584709 1.46387916 15.52913632
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07849644 6.98729357 13.74235144
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.60295104 9.54024159 13.92310794
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72559427 8.83704215 12.16532677
7.52851727 6.07981869 8.43059684
6.42922682 5.74662658 15.49481641
5.03363615 6.65883213 7.83177245
4.00000292 5.86644946 15.81764140
5.29652494 3.46389070 16.28423739
5.26852922 2.66623090 13.67349117
8.10101683 7.61501731 16.38903596
1.17052942 3.57731566 15.76541033
1.63934191 6.31476429 14.71277562
6.77069166 4.70644712 17.97756878
4.58888063 5.81432680 17.92037689
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
5.96956454 2.21993208 13.15023206
0.79238569 0.14811932 14.50190564
7.48893935 8.36410246 16.28843492
1.44112247 2.63507626 15.79777309
1.11689591 5.98610864 15.46668913
7.60913817 5.17925985 17.93432784
4.94381690 5.88558243 18.83006012
3.76557358 6.25095117 16.71932127
--------------------------------------------------------------------------------------------------------
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 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. 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) : 0.4240159E+04 (-0.2386291E+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 = 46036.51724824
-Hartree energ DENC = -76142.73301866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33751453
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00973648
eigenvalues EBANDS = -1927.01327266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.15865138 eV
energy without entropy = 4240.16838786 energy(sigma->0) = 4240.16189687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4668384E+04 (-0.4571852E+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 = 46036.51724824
-Hartree energ DENC = -76142.73301866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33751453
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01800531
eigenvalues EBANDS = -6595.42521278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.22554696 eV
energy without entropy = -428.24355227 energy(sigma->0) = -428.23154873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141136E+03 (-0.5118718E+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 = 46036.51724824
-Hartree energ DENC = -76142.73301866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33751453
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02791006
eigenvalues EBANDS = -7109.54867095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.33910037 eV
energy without entropy = -942.36701044 energy(sigma->0) = -942.34840373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1226592E+02 (-0.1221954E+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 = 46036.51724824
-Hartree energ DENC = -76142.73301866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33751453
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02837583
eigenvalues EBANDS = -7121.81505453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.60501819 eV
energy without entropy = -954.63339402 energy(sigma->0) = -954.61447680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4020128E+00 (-0.4014662E+00)
number of electron 560.0000299 magnetization
augmentation part 51.9079542 magnetization
Broyden mixing:
rms(total) = 0.81149E+01 rms(broyden)= 0.81093E+01
rms(prec ) = 0.84268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -76142.73301866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33751453
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02782297
eigenvalues EBANDS = -7122.21651449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.00703101 eV
energy without entropy = -955.03485398 energy(sigma->0) = -955.01630533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080349E+03 (-0.4700577E+02)
number of electron 560.0000260 magnetization
augmentation part 42.2781273 magnetization
Broyden mixing:
rms(total) = 0.37523E+01 rms(broyden)= 0.37500E+01
rms(prec ) = 0.37853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -77459.03912506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.12330128
PAW double counting = 45851.88014229 -45455.25645943
entropy T*S EENTRO = 0.01423352
eigenvalues EBANDS = -5757.92865475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97214291 eV
energy without entropy = -846.98637643 energy(sigma->0) = -846.97688741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4697858E+00 (-0.1462564E+01)
number of electron 560.0000260 magnetization
augmentation part 41.5845331 magnetization
Broyden mixing:
rms(total) = 0.14576E+01 rms(broyden)= 0.14573E+01
rms(prec ) = 0.14860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.2770 1.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -77675.98426702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.27321652
PAW double counting = 65425.67846754 -65028.76413123
entropy T*S EENTRO = 0.01179460
eigenvalues EBANDS = -5551.95185676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50235711 eV
energy without entropy = -846.51415172 energy(sigma->0) = -846.50628865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3555447E+00 (-0.9681345E-01)
number of electron 560.0000261 magnetization
augmentation part 41.8026009 magnetization
Broyden mixing:
rms(total) = 0.59601E+00 rms(broyden)= 0.59599E+00
rms(prec ) = 0.61402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
1.0857 1.0857 2.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -77780.50116451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17659477
PAW double counting = 75347.12909658 -74950.26197069
entropy T*S EENTRO = 0.01180768
eigenvalues EBANDS = -5450.93559542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14681237 eV
energy without entropy = -846.15862005 energy(sigma->0) = -846.15074826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7256179E-01 (-0.4282515E-01)
number of electron 560.0000261 magnetization
augmentation part 41.7255822 magnetization
Broyden mixing:
rms(total) = 0.86725E-01 rms(broyden)= 0.86681E-01
rms(prec ) = 0.99598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.5168 1.0372 1.0372 1.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -77916.50898000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13870886
PAW double counting = 83232.40087457 -82836.11121657
entropy T*S EENTRO = 0.01194853
eigenvalues EBANDS = -5320.24000519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07425058 eV
energy without entropy = -846.08619910 energy(sigma->0) = -846.07823342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4974810E-02 (-0.6856919E-02)
number of electron 560.0000261 magnetization
augmentation part 41.6837371 magnetization
Broyden mixing:
rms(total) = 0.57545E-01 rms(broyden)= 0.57515E-01
rms(prec ) = 0.68458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
2.5558 1.7086 1.0291 1.0291 0.6757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -77944.17448504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67786108
PAW double counting = 82751.86759311 -82355.53591125
entropy T*S EENTRO = 0.01193600
eigenvalues EBANDS = -5293.15068890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06927576 eV
energy without entropy = -846.08121177 energy(sigma->0) = -846.07325443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6516566E-02 (-0.6805077E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6966496 magnetization
Broyden mixing:
rms(total) = 0.31411E-01 rms(broyden)= 0.31407E-01
rms(prec ) = 0.43391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
2.4855 2.3084 1.0283 1.0283 1.0229 1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -77959.53774438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81471619
PAW double counting = 82533.71165359 -82137.29103062
entropy T*S EENTRO = 0.01207814
eigenvalues EBANDS = -5278.00685134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06275920 eV
energy without entropy = -846.07483734 energy(sigma->0) = -846.06678524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6003067E-02 (-0.7383290E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6977889 magnetization
Broyden mixing:
rms(total) = 0.12457E-01 rms(broyden)= 0.12443E-01
rms(prec ) = 0.23931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
2.9696 2.5115 1.1570 1.1570 0.9037 0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -77982.22461499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96676051
PAW double counting = 82218.50552629 -81822.01436887
entropy T*S EENTRO = 0.01261724
eigenvalues EBANDS = -5255.53709554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05675613 eV
energy without entropy = -846.06937337 energy(sigma->0) = -846.06096188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.4148658E-03 (-0.5362655E-03)
number of electron 560.0000261 magnetization
augmentation part 41.7032557 magnetization
Broyden mixing:
rms(total) = 0.14760E-01 rms(broyden)= 0.14752E-01
rms(prec ) = 0.19928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
3.1763 2.5380 1.1896 1.1896 1.1595 1.1595 0.8877 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78000.63129527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05890232
PAW double counting = 82136.23163608 -81739.69140975
entropy T*S EENTRO = 0.01343719
eigenvalues EBANDS = -5237.27203107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05634127 eV
energy without entropy = -846.06977845 energy(sigma->0) = -846.06082033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3272972E-02 (-0.3775211E-03)
number of electron 560.0000261 magnetization
augmentation part 41.7009362 magnetization
Broyden mixing:
rms(total) = 0.10015E-01 rms(broyden)= 0.10002E-01
rms(prec ) = 0.13440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6490
3.6549 2.4283 2.4283 1.1767 1.1767 0.9014 1.0306 1.0220 1.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78012.43319425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09864760
PAW double counting = 82192.76666558 -81796.22954717
entropy T*S EENTRO = 0.01441020
eigenvalues EBANDS = -5225.51101543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05961424 eV
energy without entropy = -846.07402444 energy(sigma->0) = -846.06441764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) :-0.4901373E-02 (-0.1905659E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6997602 magnetization
Broyden mixing:
rms(total) = 0.66311E-02 rms(broyden)= 0.65941E-02
rms(prec ) = 0.85894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6184
4.2006 2.5537 2.5537 1.1462 1.1462 1.0442 1.0442 0.9507 0.9317 0.6128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78025.02664546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13317133
PAW double counting = 82298.02278143 -81901.49245530
entropy T*S EENTRO = 0.01713578
eigenvalues EBANDS = -5212.95292261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06451561 eV
energy without entropy = -846.08165139 energy(sigma->0) = -846.07022754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1114635E-02 (-0.1113538E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6983116 magnetization
Broyden mixing:
rms(total) = 0.83720E-02 rms(broyden)= 0.83440E-02
rms(prec ) = 0.10449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
4.3691 2.6928 2.4990 1.0999 1.0999 1.0819 1.0819 0.9046 0.8996 0.8996
0.4922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78028.21924065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13809419
PAW double counting = 82298.05341431 -81901.52549809
entropy T*S EENTRO = 0.01931178
eigenvalues EBANDS = -5209.76613101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06563025 eV
energy without entropy = -846.08494202 energy(sigma->0) = -846.07206750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.6539363E-04 (-0.2320441E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6977380 magnetization
Broyden mixing:
rms(total) = 0.75570E-02 rms(broyden)= 0.75529E-02
rms(prec ) = 0.90636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
4.7983 2.7329 2.4835 1.1105 1.1077 1.1077 1.0945 1.0945 0.9133 0.9133
0.9135 0.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78028.13249789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14264975
PAW double counting = 82303.17553532 -81906.65019305
entropy T*S EENTRO = 0.01773975
eigenvalues EBANDS = -5209.85334876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06569564 eV
energy without entropy = -846.08343539 energy(sigma->0) = -846.07160889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) :-0.3409824E-03 (-0.2842192E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6970762 magnetization
Broyden mixing:
rms(total) = 0.68855E-02 rms(broyden)= 0.68723E-02
rms(prec ) = 0.79685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
5.1816 1.5712 2.7542 2.4872 1.0912 1.0912 1.0963 1.0963 0.9274 0.9274
0.8753 0.6795 0.6795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78028.49295718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14587405
PAW double counting = 82302.24094681 -81905.71616556
entropy T*S EENTRO = 0.01613406
eigenvalues EBANDS = -5209.49428804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06603662 eV
energy without entropy = -846.08217068 energy(sigma->0) = -846.07141464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) :-0.6638562E-03 (-0.3169856E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6978351 magnetization
Broyden mixing:
rms(total) = 0.56064E-02 rms(broyden)= 0.55912E-02
rms(prec ) = 0.64547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
5.5041 2.0231 2.7961 2.4989 1.1322 1.1322 1.1017 1.1017 1.1219 1.1219
0.9276 0.9276 0.8817 0.6120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78028.39526581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14009977
PAW double counting = 82299.85709594 -81903.33058949
entropy T*S EENTRO = 0.01457932
eigenvalues EBANDS = -5209.58703944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06670048 eV
energy without entropy = -846.08127980 energy(sigma->0) = -846.07156025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4137
total energy-change (2. order) :-0.1235705E-02 (-0.5584042E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6972841 magnetization
Broyden mixing:
rms(total) = 0.52851E-02 rms(broyden)= 0.52706E-02
rms(prec ) = 0.60565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6696
5.5785 2.4220 2.8158 2.5162 1.6523 1.6523 1.0953 1.0953 1.0899 1.0899
0.9064 0.9064 0.8741 0.6746 0.6746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78027.79191278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13858047
PAW double counting = 82297.92571893 -81901.40069989
entropy T*S EENTRO = 0.01287295
eigenvalues EBANDS = -5210.18691509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06793618 eV
energy without entropy = -846.08080913 energy(sigma->0) = -846.07222717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) :-0.1533026E-02 (-0.1731692E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6975500 magnetization
Broyden mixing:
rms(total) = 0.10545E-01 rms(broyden)= 0.10541E-01
rms(prec ) = 0.11856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5975
5.9068 2.0190 2.8831 2.4609 1.4901 1.4901 1.0837 1.0837 1.1267 1.1267
0.9626 0.9626 0.8767 0.6921 0.6921 0.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78025.83255351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13247735
PAW double counting = 82291.46048797 -81894.93541801
entropy T*S EENTRO = 0.01186055
eigenvalues EBANDS = -5212.14074279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06946921 eV
energy without entropy = -846.08132976 energy(sigma->0) = -846.07342272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3374992E-03 (-0.1223506E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6980314 magnetization
Broyden mixing:
rms(total) = 0.97172E-02 rms(broyden)= 0.97162E-02
rms(prec ) = 0.10634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
5.9029 1.9910 2.8794 2.4602 0.7908 1.5029 1.5029 1.0791 1.0791 1.1266
1.1266 0.9647 0.9647 0.8748 0.6919 0.6919 0.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78027.60303215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12985755
PAW double counting = 82286.05558304 -81889.52904776
entropy T*S EENTRO = 0.01236290
eigenvalues EBANDS = -5210.36927451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06913171 eV
energy without entropy = -846.08149461 energy(sigma->0) = -846.07325268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2572900E-04 (-0.2427065E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6980537 magnetization
Broyden mixing:
rms(total) = 0.84214E-02 rms(broyden)= 0.84211E-02
rms(prec ) = 0.92630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
5.9861 2.8787 2.4744 1.5343 1.5343 1.5244 1.5244 1.0658 1.0658 1.1202
1.1202 0.9623 0.9623 0.8758 0.7034 0.7034 0.3865 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78027.69689799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13023365
PAW double counting = 82284.91326240 -81888.38690952
entropy T*S EENTRO = 0.01241395
eigenvalues EBANDS = -5210.27567915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06915744 eV
energy without entropy = -846.08157139 energy(sigma->0) = -846.07329542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) : 0.3594514E-04 (-0.5568515E-05)
number of electron 560.0000261 magnetization
augmentation part 41.6981573 magnetization
Broyden mixing:
rms(total) = 0.73597E-02 rms(broyden)= 0.73595E-02
rms(prec ) = 0.81225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
6.7157 1.9614 1.9614 3.0985 2.4617 2.2091 0.9917 0.9917 0.9906 0.9906
1.1648 1.1648 1.0313 1.0313 0.8923 0.8923 0.8052 0.6079 0.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78028.28293253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13100379
PAW double counting = 82284.48588333 -81887.95925586
entropy T*S EENTRO = 0.01273588
eigenvalues EBANDS = -5209.69097533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06912149 eV
energy without entropy = -846.08185737 energy(sigma->0) = -846.07336679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4812
total energy-change (2. order) : 0.1308042E-03 (-0.2432370E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6984988 magnetization
Broyden mixing:
rms(total) = 0.94443E-02 rms(broyden)= 0.93742E-02
rms(prec ) = 0.10768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
6.7282 1.9894 1.9894 3.0822 2.4646 2.1871 0.9745 0.9745 0.9967 0.9967
1.1696 1.1696 1.0139 1.0139 0.8963 0.8963 0.8018 0.6532 0.4079 0.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78032.06953334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13306334
PAW double counting = 82272.73300046 -81876.20556023
entropy T*S EENTRO = 0.01819238
eigenvalues EBANDS = -5205.91257253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06899069 eV
energy without entropy = -846.08718307 energy(sigma->0) = -846.07505482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1891479E-03 (-0.1378935E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6981346 magnetization
Broyden mixing:
rms(total) = 0.71905E-02 rms(broyden)= 0.71869E-02
rms(prec ) = 0.83977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
6.7198 1.9886 1.9886 3.0863 2.4746 2.2030 0.9787 0.9787 1.1924 1.1924
0.9555 0.9555 1.0404 1.0404 0.8639 0.8639 0.7927 0.5491 0.4949 0.0801
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78031.94473076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13309276
PAW double counting = 82272.80014626 -81876.27272380
entropy T*S EENTRO = 0.01785464
eigenvalues EBANDS = -5206.03723817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06917984 eV
energy without entropy = -846.08703448 energy(sigma->0) = -846.07513138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) : 0.1684214E-04 (-0.1745594E-05)
number of electron 560.0000261 magnetization
augmentation part 41.6981118 magnetization
Broyden mixing:
rms(total) = 0.72029E-02 rms(broyden)= 0.72027E-02
rms(prec ) = 0.84514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4208
6.7650 3.0903 1.9954 1.9954 2.4861 2.2184 0.9009 0.9009 1.1835 1.1835
0.9694 0.9694 1.0460 1.0460 0.8765 0.8765 0.8051 0.5813 0.5813 0.2300
0.2300 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78031.98321066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13338931
PAW double counting = 82272.77771049 -81876.25048621
entropy T*S EENTRO = 0.01793408
eigenvalues EBANDS = -5205.99891923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06916300 eV
energy without entropy = -846.08709707 energy(sigma->0) = -846.07514102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.1468907E-04 (-0.3708558E-06)
number of electron 560.0000261 magnetization
augmentation part 41.6981394 magnetization
Broyden mixing:
rms(total) = 0.73405E-02 rms(broyden)= 0.73404E-02
rms(prec ) = 0.86333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
7.2367 3.2489 1.8875 1.8875 2.5093 2.4429 0.8174 1.1725 1.1725 1.1002
1.1002 1.0711 1.0711 0.9566 0.9566 0.9399 0.9399 0.8344 0.6452 0.6452
0.4399 0.4399 0.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78032.01238389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13326408
PAW double counting = 82273.27405867 -81876.74662067
entropy T*S EENTRO = 0.01805929
eigenvalues EBANDS = -5205.96994501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06914831 eV
energy without entropy = -846.08720760 energy(sigma->0) = -846.07516807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3993
total energy-change (2. order) :-0.3064812E-03 (-0.2181909E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6982879 magnetization
Broyden mixing:
rms(total) = 0.70280E-02 rms(broyden)= 0.70175E-02
rms(prec ) = 0.76792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
7.3632 3.3072 1.7991 1.7991 2.6118 2.4231 1.0863 1.1761 1.1761 1.0680
1.0680 1.1282 1.1282 0.9675 0.9675 0.8751 0.8580 0.8580 0.6219 0.6161
0.6161 0.4671 0.4671 0.3658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78031.82334042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13114958
PAW double counting = 82264.86457986 -81868.33898986
entropy T*S EENTRO = 0.01643503
eigenvalues EBANDS = -5206.15370821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06945479 eV
energy without entropy = -846.08588982 energy(sigma->0) = -846.07493313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1841890E-03 (-0.2730466E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6986909 magnetization
Broyden mixing:
rms(total) = 0.83799E-02 rms(broyden)= 0.83752E-02
rms(prec ) = 0.88563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
7.3681 3.3061 1.7929 1.7929 2.6107 2.4236 1.1048 1.1696 1.1696 1.0652
1.0652 1.1261 1.1261 0.9684 0.9684 0.8737 0.8551 0.8551 0.6180 0.6021
0.6021 0.4685 0.4685 0.3659 0.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78031.55390120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12863431
PAW double counting = 82262.74924645 -81866.22419420
entropy T*S EENTRO = 0.01554779
eigenvalues EBANDS = -5206.41939135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06963898 eV
energy without entropy = -846.08518677 energy(sigma->0) = -846.07482157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.2410272E-04 (-0.5783162E-05)
number of electron 560.0000261 magnetization
augmentation part 41.6986123 magnetization
Broyden mixing:
rms(total) = 0.82304E-02 rms(broyden)= 0.82301E-02
rms(prec ) = 0.87359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
7.4131 3.3477 1.7892 1.7892 2.6153 2.4290 1.1224 1.1750 1.1750 1.0809
1.0809 1.1290 1.1290 0.9642 0.9642 0.8756 0.8631 0.8631 0.6028 0.5552
0.5552 0.4627 0.4627 0.3651 0.2581 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78031.53995753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12849552
PAW double counting = 82262.83032123 -81866.30525035
entropy T*S EENTRO = 0.01551246
eigenvalues EBANDS = -5206.43320363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06966308 eV
energy without entropy = -846.08517554 energy(sigma->0) = -846.07483390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.3872636E-05 (-0.5671212E-07)
number of electron 560.0000261 magnetization
augmentation part 41.6986123 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.51724824
-Hartree energ DENC = -78031.55970080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12824518
PAW double counting = 82263.04139892 -81866.51607218
entropy T*S EENTRO = 0.01556003
eigenvalues EBANDS = -5206.41351733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06966695 eV
energy without entropy = -846.08522698 energy(sigma->0) = -846.07485363
--------------------------------------------------------------------------------------------------------
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 -90.1691 2 -90.2190 3 -89.9472 4 -89.9871 5 -89.8881
6 -90.1976 7 -90.1891 8 -90.0565 9 -90.1639 10 -89.8795
11 -89.9660 12 -90.2462 13 -90.1870 14 -90.1039 15 -90.3135
16 -90.1981 17 -90.9428 18 -90.0011 19 -90.1994 20 -90.1674
21 -90.2326 22 -90.1056 23 -90.0947 24 -90.3951 25 -89.9850
26 -90.3900 27 -90.1651 28 -91.0852 29 -90.5559 30 -90.3535
31 -90.2922 32 -75.5029 33 -76.1485 34 -76.0989 35 -75.7967
36 -76.5184 37 -75.9577 38 -76.0932 39 -75.6750 40 -76.0670
41 -76.0527 42 -76.0735 43 -75.5396 44 -76.0843 45 -76.0758
46 -76.0900 47 -76.4810 48 -75.5287 49 -75.8348 50 -76.0530
51 -75.9821 52 -76.5010 53 -76.0581 54 -76.1082 55 -76.0010
56 -76.0579 57 -76.1221 58 -76.0568 59 -76.1662 60 -76.0144
61 -75.9783 62 -76.3327 63 -75.5339 64 -76.3389 65 -76.0829
66 -76.6864 67 -76.5650 68 -76.2610 69 -76.0596 70 -76.3492
71 -76.0754 72 -76.1474 73 -76.0581 74 -76.3230 75 -76.1551
76 -76.4474 77 -76.1822 78 -76.0612 79 -75.5583 80 -75.9455
81 -76.0445 82 -76.3701 83 -76.5618 84 -76.0778 85 -76.1027
86 -76.6991 87 -76.0565 88 -76.3401 89 -76.0444 90 -76.2527
91 -76.0676 92 -75.6982 93 -76.0864 94 -76.4309 95 -75.9418
96 -76.2291 97 -76.0177 98 -76.1537 99 -75.8305 100 -75.3157
101 -76.0218 102 -38.9919 103 -40.7434 104 -39.0310 105 -40.7188
106 -39.0042 107 -40.7796 108 -39.0372 109 -40.7796 110 -40.2142
111 -40.1088 112 -40.3300 113 -40.0151 114 -39.9712 115 -39.7921
116 -40.0361 117 -39.7904
E-fermi : -1.8894 XC(G=0): -6.1348 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1704 2.00000
2 -21.7484 2.00000
3 -21.6601 2.00000
4 -21.5639 2.00000
5 -21.5314 2.00000
6 -21.4449 2.00000
7 -21.4105 2.00000
8 -21.3809 2.00000
9 -21.3678 2.00000
10 -21.3620 2.00000
11 -21.3569 2.00000
12 -21.2800 2.00000
13 -21.2434 2.00000
14 -21.1626 2.00000
15 -21.0798 2.00000
16 -20.9567 2.00000
17 -20.9060 2.00000
18 -20.8838 2.00000
19 -20.8725 2.00000
20 -20.8531 2.00000
21 -20.8442 2.00000
22 -20.8185 2.00000
23 -20.8152 2.00000
24 -20.6904 2.00000
25 -20.5596 2.00000
26 -20.4535 2.00000
27 -20.4335 2.00000
28 -20.4116 2.00000
29 -20.3730 2.00000
30 -20.3692 2.00000
31 -20.3587 2.00000
32 -20.3396 2.00000
33 -20.2274 2.00000
34 -20.1751 2.00000
35 -20.1558 2.00000
36 -20.1393 2.00000
37 -20.0987 2.00000
38 -20.0602 2.00000
39 -20.0543 2.00000
40 -19.9960 2.00000
41 -19.9707 2.00000
42 -19.9406 2.00000
43 -19.9225 2.00000
44 -19.8968 2.00000
45 -19.8799 2.00000
46 -19.8388 2.00000
47 -19.8323 2.00000
48 -19.8037 2.00000
49 -19.7954 2.00000
50 -19.7793 2.00000
51 -19.7762 2.00000
52 -19.7659 2.00000
53 -19.7632 2.00000
54 -19.7586 2.00000
55 -19.7394 2.00000
56 -19.7213 2.00000
57 -19.7163 2.00000
58 -19.7032 2.00000
59 -19.6975 2.00000
60 -19.6925 2.00000
61 -19.6776 2.00000
62 -19.6674 2.00000
63 -19.6443 2.00000
64 -19.6311 2.00000
65 -19.6044 2.00000
66 -19.5789 2.00000
67 -19.5233 2.00000
68 -19.4976 2.00000
69 -19.3537 2.00000
70 -19.2999 2.00000
71 -11.5902 2.00000
72 -11.1627 2.00000
73 -10.9788 2.00000
74 -10.9016 2.00000
75 -10.8465 2.00000
76 -10.7698 2.00000
77 -10.7633 2.00000
78 -10.7125 2.00000
79 -10.6508 2.00000
80 -10.6449 2.00000
81 -10.3537 2.00000
82 -10.0823 2.00000
83 -10.0332 2.00000
84 -10.0113 2.00000
85 -9.8484 2.00000
86 -9.7897 2.00000
87 -9.7629 2.00000
88 -9.7208 2.00000
89 -9.7162 2.00000
90 -9.6390 2.00000
91 -9.5354 2.00000
92 -9.3885 2.00000
93 -9.0603 2.00000
94 -8.9718 2.00000
95 -8.9558 2.00000
96 -8.8632 2.00000
97 -8.8585 2.00000
98 -8.7892 2.00000
99 -8.7382 2.00000
100 -8.6410 2.00000
101 -8.6309 2.00000
102 -8.5787 2.00000
103 -8.4917 2.00000
104 -8.2961 2.00000
105 -8.2388 2.00000
106 -8.1980 2.00000
107 -8.1200 2.00000
108 -8.0900 2.00000
109 -8.0834 2.00000
110 -8.0603 2.00000
111 -8.0441 2.00000
112 -7.9755 2.00000
113 -7.9580 2.00000
114 -7.9407 2.00000
115 -7.8972 2.00000
116 -7.8743 2.00000
117 -7.8709 2.00000
118 -7.8131 2.00000
119 -7.7982 2.00000
120 -7.7942 2.00000
121 -7.7153 2.00000
122 -7.6825 2.00000
123 -7.6588 2.00000
124 -7.6360 2.00000
125 -7.6228 2.00000
126 -7.5897 2.00000
127 -7.5535 2.00000
128 -7.5459 2.00000
129 -7.5004 2.00000
130 -7.4584 2.00000
131 -7.4308 2.00000
132 -7.4084 2.00000
133 -7.3959 2.00000
134 -7.3793 2.00000
135 -7.2883 2.00000
136 -7.2655 2.00000
137 -7.1911 2.00000
138 -6.9831 2.00000
139 -6.9209 2.00000
140 -6.8069 2.00000
141 -6.7072 2.00000
142 -6.3019 2.00000
143 -5.9987 2.00000
144 -5.8582 2.00000
145 -5.7982 2.00000
146 -5.7191 2.00000
147 -5.7043 2.00000
148 -5.5941 2.00000
149 -5.5154 2.00000
150 -5.4899 2.00000
151 -5.4644 2.00000
152 -5.4446 2.00000
153 -5.4138 2.00000
154 -5.3993 2.00000
155 -5.3730 2.00000
156 -5.3341 2.00000
157 -5.3243 2.00000
158 -5.2830 2.00000
159 -5.2794 2.00000
160 -5.2492 2.00000
161 -5.2149 2.00000
162 -5.2044 2.00000
163 -5.1950 2.00000
164 -5.1654 2.00000
165 -5.1543 2.00000
166 -5.0948 2.00000
167 -5.0541 2.00000
168 -5.0211 2.00000
169 -4.9877 2.00000
170 -4.9723 2.00000
171 -4.9465 2.00000
172 -4.9223 2.00000
173 -4.8928 2.00000
174 -4.8893 2.00000
175 -4.8518 2.00000
176 -4.8404 2.00000
177 -4.8170 2.00000
178 -4.7873 2.00000
179 -4.7689 2.00000
180 -4.7295 2.00000
181 -4.6996 2.00000
182 -4.6801 2.00000
183 -4.6703 2.00000
184 -4.6401 2.00000
185 -4.6175 2.00000
186 -4.5995 2.00000
187 -4.5951 2.00000
188 -4.5767 2.00000
189 -4.5636 2.00000
190 -4.5065 2.00000
191 -4.4939 2.00000
192 -4.4794 2.00000
193 -4.4614 2.00000
194 -4.4495 2.00000
195 -4.3937 2.00000
196 -4.3841 2.00000
197 -4.3617 2.00000
198 -4.3525 2.00000
199 -4.2899 2.00000
200 -4.2786 2.00000
201 -4.2398 2.00000
202 -4.2254 2.00000
203 -4.2112 2.00000
204 -4.1856 2.00000
205 -4.1827 2.00000
206 -4.1659 2.00000
207 -4.1489 2.00000
208 -4.1274 2.00000
209 -4.1105 2.00000
210 -4.0664 2.00000
211 -4.0574 2.00000
212 -4.0275 2.00000
213 -3.9702 2.00000
214 -3.9594 2.00000
215 -3.9313 2.00000
216 -3.9023 2.00000
217 -3.8999 2.00000
218 -3.8776 2.00000
219 -3.8453 2.00000
220 -3.8314 2.00000
221 -3.7960 2.00000
222 -3.7369 2.00000
223 -3.7174 2.00000
224 -3.7095 2.00000
225 -3.6877 2.00000
226 -3.6598 2.00000
227 -3.6577 2.00000
228 -3.6394 2.00000
229 -3.6210 2.00000
230 -3.5966 2.00000
231 -3.5721 2.00000
232 -3.5525 2.00000
233 -3.5091 2.00000
234 -3.4938 2.00000
235 -3.4828 2.00000
236 -3.4613 2.00000
237 -3.4485 2.00000
238 -3.4429 2.00000
239 -3.4315 2.00000
240 -3.3954 2.00000
241 -3.3549 2.00000
242 -3.3364 2.00000
243 -3.3099 2.00000
244 -3.2863 2.00000
245 -3.2527 2.00000
246 -3.2352 2.00000
247 -3.2109 2.00000
248 -3.1891 2.00000
249 -3.1548 2.00000
250 -3.1460 2.00000
251 -3.1355 2.00000
252 -3.1110 2.00000
253 -3.0842 2.00000
254 -3.0574 2.00000
255 -3.0524 2.00000
256 -3.0343 2.00000
257 -3.0195 2.00000
258 -3.0113 2.00000
259 -3.0026 2.00000
260 -2.9647 2.00000
261 -2.9480 2.00000
262 -2.9421 2.00000
263 -2.9128 2.00000
264 -2.8884 2.00000
265 -2.8174 2.00000
266 -2.7848 2.00000
267 -2.7758 2.00000
268 -2.7462 2.00000
269 -2.7344 2.00000
270 -2.6872 2.00000
271 -2.6805 2.00000
272 -2.6384 2.00000
273 -2.6180 2.00000
274 -2.5825 2.00001
275 -2.5458 2.00004
276 -2.5212 2.00007
277 -2.4991 2.00014
278 -2.4581 2.00044
279 -2.2889 2.01613
280 -2.0554 1.99462
281 2.7091 -0.00000
282 3.0789 -0.00000
283 3.6685 0.00000
284 4.0860 0.00000
285 4.3476 0.00000
286 4.3719 0.00000
287 4.5126 0.00000
288 4.6531 0.00000
289 4.6908 0.00000
290 4.8950 0.00000
291 4.9908 0.00000
292 5.0639 0.00000
293 5.0994 0.00000
294 5.2494 0.00000
295 5.2695 0.00000
296 5.3675 0.00000
297 5.3984 0.00000
298 5.4236 0.00000
299 5.5649 0.00000
300 5.5695 0.00000
301 5.6637 0.00000
302 5.6999 0.00000
303 5.8183 0.00000
304 5.8670 0.00000
305 5.9063 0.00000
306 5.9731 0.00000
307 6.0379 0.00000
308 6.0829 0.00000
309 6.1517 0.00000
310 6.1935 0.00000
311 6.2215 0.00000
312 6.2500 0.00000
313 6.3496 0.00000
314 6.3645 0.00000
315 6.3899 0.00000
316 6.4355 0.00000
317 6.4589 0.00000
318 6.5115 0.00000
319 6.5284 0.00000
320 6.5791 0.00000
321 6.5956 0.00000
322 6.6195 0.00000
323 6.6339 0.00000
324 6.6706 0.00000
325 6.6982 0.00000
326 6.7136 0.00000
327 6.7646 0.00000
328 6.7946 0.00000
329 6.8358 0.00000
330 6.8524 0.00000
331 6.8940 0.00000
332 6.9161 0.00000
333 6.9490 0.00000
334 6.9721 0.00000
335 7.0073 0.00000
336 7.0281 0.00000
337 7.0756 0.00000
338 7.0829 0.00000
339 7.1196 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1517 2.00000
2 -21.7245 2.00000
3 -21.6584 2.00000
4 -21.5955 2.00000
5 -21.5346 2.00000
6 -21.5080 2.00000
7 -21.4340 2.00000
8 -21.3531 2.00000
9 -21.3224 2.00000
10 -21.3039 2.00000
11 -21.2898 2.00000
12 -21.2599 2.00000
13 -21.2537 2.00000
14 -21.2042 2.00000
15 -21.1900 2.00000
16 -21.1536 2.00000
17 -21.0007 2.00000
18 -20.9652 2.00000
19 -20.8456 2.00000
20 -20.8075 2.00000
21 -20.7926 2.00000
22 -20.7206 2.00000
23 -20.6419 2.00000
24 -20.5940 2.00000
25 -20.5693 2.00000
26 -20.4971 2.00000
27 -20.4884 2.00000
28 -20.4481 2.00000
29 -20.4025 2.00000
30 -20.3453 2.00000
31 -20.2557 2.00000
32 -20.2520 2.00000
33 -20.2212 2.00000
34 -20.2124 2.00000
35 -20.1596 2.00000
36 -20.1481 2.00000
37 -20.0927 2.00000
38 -20.0589 2.00000
39 -20.0110 2.00000
40 -19.9773 2.00000
41 -19.9628 2.00000
42 -19.9603 2.00000
43 -19.9132 2.00000
44 -19.9007 2.00000
45 -19.8683 2.00000
46 -19.8531 2.00000
47 -19.8359 2.00000
48 -19.8137 2.00000
49 -19.8087 2.00000
50 -19.7917 2.00000
51 -19.7830 2.00000
52 -19.7721 2.00000
53 -19.7660 2.00000
54 -19.7622 2.00000
55 -19.7447 2.00000
56 -19.7394 2.00000
57 -19.7352 2.00000
58 -19.7243 2.00000
59 -19.7049 2.00000
60 -19.6999 2.00000
61 -19.6875 2.00000
62 -19.6829 2.00000
63 -19.6626 2.00000
64 -19.6227 2.00000
65 -19.6017 2.00000
66 -19.5765 2.00000
67 -19.5231 2.00000
68 -19.4943 2.00000
69 -19.3565 2.00000
70 -19.3006 2.00000
71 -11.3612 2.00000
72 -11.2688 2.00000
73 -11.0291 2.00000
74 -10.9859 2.00000
75 -10.8725 2.00000
76 -10.7452 2.00000
77 -10.6019 2.00000
78 -10.5923 2.00000
79 -10.5806 2.00000
80 -10.4707 2.00000
81 -10.4412 2.00000
82 -10.4113 2.00000
83 -10.3769 2.00000
84 -10.1860 2.00000
85 -10.0200 2.00000
86 -9.8391 2.00000
87 -9.8109 2.00000
88 -9.6147 2.00000
89 -9.4723 2.00000
90 -9.2271 2.00000
91 -9.2020 2.00000
92 -9.1024 2.00000
93 -9.0859 2.00000
94 -9.0672 2.00000
95 -9.0413 2.00000
96 -9.0003 2.00000
97 -8.9780 2.00000
98 -8.9092 2.00000
99 -8.8284 2.00000
100 -8.7687 2.00000
101 -8.7253 2.00000
102 -8.5424 2.00000
103 -8.3873 2.00000
104 -8.3131 2.00000
105 -8.3062 2.00000
106 -8.1716 2.00000
107 -8.1273 2.00000
108 -8.0856 2.00000
109 -8.0786 2.00000
110 -8.0611 2.00000
111 -8.0222 2.00000
112 -7.9759 2.00000
113 -7.9450 2.00000
114 -7.9181 2.00000
115 -7.8936 2.00000
116 -7.8820 2.00000
117 -7.8467 2.00000
118 -7.8121 2.00000
119 -7.7700 2.00000
120 -7.7415 2.00000
121 -7.6877 2.00000
122 -7.6553 2.00000
123 -7.6497 2.00000
124 -7.6390 2.00000
125 -7.6126 2.00000
126 -7.5697 2.00000
127 -7.5649 2.00000
128 -7.5457 2.00000
129 -7.4850 2.00000
130 -7.4717 2.00000
131 -7.4560 2.00000
132 -7.4189 2.00000
133 -7.4122 2.00000
134 -7.3808 2.00000
135 -7.3234 2.00000
136 -7.3123 2.00000
137 -7.2779 2.00000
138 -6.9835 2.00000
139 -6.9119 2.00000
140 -6.7701 2.00000
141 -6.6919 2.00000
142 -6.3478 2.00000
143 -5.9567 2.00000
144 -5.8295 2.00000
145 -5.7750 2.00000
146 -5.7475 2.00000
147 -5.7451 2.00000
148 -5.5817 2.00000
149 -5.5655 2.00000
150 -5.4995 2.00000
151 -5.4556 2.00000
152 -5.4490 2.00000
153 -5.4249 2.00000
154 -5.4036 2.00000
155 -5.3339 2.00000
156 -5.3058 2.00000
157 -5.3026 2.00000
158 -5.2584 2.00000
159 -5.2467 2.00000
160 -5.2207 2.00000
161 -5.2101 2.00000
162 -5.1707 2.00000
163 -5.1580 2.00000
164 -5.1192 2.00000
165 -5.0991 2.00000
166 -5.0879 2.00000
167 -5.0715 2.00000
168 -5.0472 2.00000
169 -5.0214 2.00000
170 -4.9982 2.00000
171 -4.9867 2.00000
172 -4.9649 2.00000
173 -4.9432 2.00000
174 -4.9232 2.00000
175 -4.8769 2.00000
176 -4.8667 2.00000
177 -4.8201 2.00000
178 -4.7956 2.00000
179 -4.7791 2.00000
180 -4.7359 2.00000
181 -4.7226 2.00000
182 -4.7023 2.00000
183 -4.6582 2.00000
184 -4.6489 2.00000
185 -4.6226 2.00000
186 -4.6071 2.00000
187 -4.5806 2.00000
188 -4.5583 2.00000
189 -4.5247 2.00000
190 -4.5082 2.00000
191 -4.4852 2.00000
192 -4.4729 2.00000
193 -4.4369 2.00000
194 -4.4076 2.00000
195 -4.3812 2.00000
196 -4.3590 2.00000
197 -4.3309 2.00000
198 -4.3187 2.00000
199 -4.2908 2.00000
200 -4.2581 2.00000
201 -4.2322 2.00000
202 -4.1971 2.00000
203 -4.1833 2.00000
204 -4.1740 2.00000
205 -4.1559 2.00000
206 -4.1335 2.00000
207 -4.1104 2.00000
208 -4.0906 2.00000
209 -4.0770 2.00000
210 -4.0470 2.00000
211 -4.0324 2.00000
212 -4.0265 2.00000
213 -4.0121 2.00000
214 -3.9861 2.00000
215 -3.9529 2.00000
216 -3.9283 2.00000
217 -3.9199 2.00000
218 -3.8663 2.00000
219 -3.8590 2.00000
220 -3.8419 2.00000
221 -3.8295 2.00000
222 -3.7997 2.00000
223 -3.7830 2.00000
224 -3.7633 2.00000
225 -3.7182 2.00000
226 -3.6884 2.00000
227 -3.6610 2.00000
228 -3.6477 2.00000
229 -3.6445 2.00000
230 -3.6275 2.00000
231 -3.5966 2.00000
232 -3.5741 2.00000
233 -3.5485 2.00000
234 -3.5178 2.00000
235 -3.4958 2.00000
236 -3.4941 2.00000
237 -3.4586 2.00000
238 -3.4374 2.00000
239 -3.4011 2.00000
240 -3.3647 2.00000
241 -3.3370 2.00000
242 -3.3092 2.00000
243 -3.2986 2.00000
244 -3.2454 2.00000
245 -3.2334 2.00000
246 -3.2240 2.00000
247 -3.1774 2.00000
248 -3.1650 2.00000
249 -3.1429 2.00000
250 -3.1288 2.00000
251 -3.1113 2.00000
252 -3.1016 2.00000
253 -3.0845 2.00000
254 -3.0614 2.00000
255 -3.0565 2.00000
256 -3.0378 2.00000
257 -3.0183 2.00000
258 -2.9972 2.00000
259 -2.9830 2.00000
260 -2.9713 2.00000
261 -2.9458 2.00000
262 -2.9086 2.00000
263 -2.8976 2.00000
264 -2.8694 2.00000
265 -2.8254 2.00000
266 -2.8033 2.00000
267 -2.7945 2.00000
268 -2.7693 2.00000
269 -2.6949 2.00000
270 -2.6822 2.00000
271 -2.6682 2.00000
272 -2.6623 2.00000
273 -2.6186 2.00000
274 -2.6022 2.00001
275 -2.5672 2.00002
276 -2.5602 2.00002
277 -2.5142 2.00009
278 -2.5035 2.00013
279 -2.2930 2.01508
280 -2.0490 1.97911
281 2.9891 -0.00000
282 3.5075 0.00000
283 3.5844 0.00000
284 3.8186 0.00000
285 4.0721 0.00000
286 4.2058 0.00000
287 4.4989 0.00000
288 4.6357 0.00000
289 4.6945 0.00000
290 4.7551 0.00000
291 4.8536 0.00000
292 4.9202 0.00000
293 5.0535 0.00000
294 5.1404 0.00000
295 5.2421 0.00000
296 5.4199 0.00000
297 5.4729 0.00000
298 5.5673 0.00000
299 5.6055 0.00000
300 5.6585 0.00000
301 5.7564 0.00000
302 5.7610 0.00000
303 5.8460 0.00000
304 5.9021 0.00000
305 5.9689 0.00000
306 5.9880 0.00000
307 6.0503 0.00000
308 6.0932 0.00000
309 6.1210 0.00000
310 6.1766 0.00000
311 6.2240 0.00000
312 6.2452 0.00000
313 6.2899 0.00000
314 6.3636 0.00000
315 6.3927 0.00000
316 6.4507 0.00000
317 6.4931 0.00000
318 6.5378 0.00000
319 6.5563 0.00000
320 6.5786 0.00000
321 6.6289 0.00000
322 6.6511 0.00000
323 6.6708 0.00000
324 6.7231 0.00000
325 6.7452 0.00000
326 6.8109 0.00000
327 6.8220 0.00000
328 6.8408 0.00000
329 6.8446 0.00000
330 6.8784 0.00000
331 6.8948 0.00000
332 6.9197 0.00000
333 6.9459 0.00000
334 6.9623 0.00000
335 6.9825 0.00000
336 7.0021 0.00000
337 7.0391 0.00000
338 7.0635 0.00000
339 7.0977 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1580 2.00000
2 -21.6884 2.00000
3 -21.6344 2.00000
4 -21.6130 2.00000
5 -21.5665 2.00000
6 -21.4789 2.00000
7 -21.4662 2.00000
8 -21.3562 2.00000
9 -21.3058 2.00000
10 -21.2861 2.00000
11 -21.2821 2.00000
12 -21.2576 2.00000
13 -21.2439 2.00000
14 -21.2304 2.00000
15 -21.2054 2.00000
16 -21.1838 2.00000
17 -21.0392 2.00000
18 -20.9597 2.00000
19 -20.8753 2.00000
20 -20.8146 2.00000
21 -20.7277 2.00000
22 -20.6670 2.00000
23 -20.6214 2.00000
24 -20.5671 2.00000
25 -20.5316 2.00000
26 -20.5212 2.00000
27 -20.5052 2.00000
28 -20.4858 2.00000
29 -20.4077 2.00000
30 -20.3700 2.00000
31 -20.3114 2.00000
32 -20.2633 2.00000
33 -20.2477 2.00000
34 -20.2227 2.00000
35 -20.1790 2.00000
36 -20.1151 2.00000
37 -20.0564 2.00000
38 -20.0379 2.00000
39 -20.0041 2.00000
40 -19.9856 2.00000
41 -19.9670 2.00000
42 -19.9305 2.00000
43 -19.9017 2.00000
44 -19.8953 2.00000
45 -19.8793 2.00000
46 -19.8447 2.00000
47 -19.8347 2.00000
48 -19.8198 2.00000
49 -19.7976 2.00000
50 -19.7848 2.00000
51 -19.7819 2.00000
52 -19.7690 2.00000
53 -19.7592 2.00000
54 -19.7588 2.00000
55 -19.7422 2.00000
56 -19.7320 2.00000
57 -19.7130 2.00000
58 -19.6948 2.00000
59 -19.6901 2.00000
60 -19.6815 2.00000
61 -19.6714 2.00000
62 -19.6680 2.00000
63 -19.6654 2.00000
64 -19.6500 2.00000
65 -19.6408 2.00000
66 -19.6207 2.00000
67 -19.5778 2.00000
68 -19.5063 2.00000
69 -19.3469 2.00000
70 -19.2956 2.00000
71 -11.3824 2.00000
72 -11.3178 2.00000
73 -11.0807 2.00000
74 -10.9963 2.00000
75 -10.8104 2.00000
76 -10.6783 2.00000
77 -10.6086 2.00000
78 -10.5036 2.00000
79 -10.4844 2.00000
80 -10.4655 2.00000
81 -10.4301 2.00000
82 -10.3985 2.00000
83 -10.3570 2.00000
84 -10.3404 2.00000
85 -9.9791 2.00000
86 -9.9549 2.00000
87 -9.8949 2.00000
88 -9.6244 2.00000
89 -9.3567 2.00000
90 -9.1982 2.00000
91 -9.1596 2.00000
92 -9.1250 2.00000
93 -9.1042 2.00000
94 -9.0841 2.00000
95 -9.0584 2.00000
96 -9.0232 2.00000
97 -8.9299 2.00000
98 -8.8714 2.00000
99 -8.7647 2.00000
100 -8.6538 2.00000
101 -8.5324 2.00000
102 -8.5137 2.00000
103 -8.4716 2.00000
104 -8.4426 2.00000
105 -8.3512 2.00000
106 -8.2987 2.00000
107 -8.2453 2.00000
108 -8.1849 2.00000
109 -8.1537 2.00000
110 -8.0831 2.00000
111 -8.0218 2.00000
112 -8.0085 2.00000
113 -7.9246 2.00000
114 -7.9084 2.00000
115 -7.8720 2.00000
116 -7.8469 2.00000
117 -7.8283 2.00000
118 -7.7872 2.00000
119 -7.7697 2.00000
120 -7.7329 2.00000
121 -7.6983 2.00000
122 -7.6757 2.00000
123 -7.6475 2.00000
124 -7.5986 2.00000
125 -7.5947 2.00000
126 -7.5797 2.00000
127 -7.5610 2.00000
128 -7.5301 2.00000
129 -7.5063 2.00000
130 -7.4818 2.00000
131 -7.4698 2.00000
132 -7.4529 2.00000
133 -7.4337 2.00000
134 -7.3689 2.00000
135 -7.3516 2.00000
136 -7.3305 2.00000
137 -7.1967 2.00000
138 -6.9718 2.00000
139 -6.9209 2.00000
140 -6.7934 2.00000
141 -6.6966 2.00000
142 -6.2946 2.00000
143 -5.9470 2.00000
144 -5.8709 2.00000
145 -5.7149 2.00000
146 -5.6579 2.00000
147 -5.5666 2.00000
148 -5.5634 2.00000
149 -5.5353 2.00000
150 -5.5019 2.00000
151 -5.4654 2.00000
152 -5.4405 2.00000
153 -5.4102 2.00000
154 -5.4065 2.00000
155 -5.3738 2.00000
156 -5.3586 2.00000
157 -5.3324 2.00000
158 -5.3087 2.00000
159 -5.2793 2.00000
160 -5.2487 2.00000
161 -5.1894 2.00000
162 -5.1576 2.00000
163 -5.1306 2.00000
164 -5.1064 2.00000
165 -5.0969 2.00000
166 -5.0820 2.00000
167 -5.0620 2.00000
168 -5.0128 2.00000
169 -5.0046 2.00000
170 -4.9824 2.00000
171 -4.9665 2.00000
172 -4.9547 2.00000
173 -4.9231 2.00000
174 -4.8995 2.00000
175 -4.8654 2.00000
176 -4.8428 2.00000
177 -4.8191 2.00000
178 -4.7948 2.00000
179 -4.7713 2.00000
180 -4.7648 2.00000
181 -4.7546 2.00000
182 -4.7010 2.00000
183 -4.6917 2.00000
184 -4.6795 2.00000
185 -4.6600 2.00000
186 -4.6355 2.00000
187 -4.6003 2.00000
188 -4.5984 2.00000
189 -4.5561 2.00000
190 -4.5208 2.00000
191 -4.4941 2.00000
192 -4.4899 2.00000
193 -4.4659 2.00000
194 -4.4556 2.00000
195 -4.4253 2.00000
196 -4.4024 2.00000
197 -4.3684 2.00000
198 -4.3436 2.00000
199 -4.2937 2.00000
200 -4.2426 2.00000
201 -4.2081 2.00000
202 -4.1931 2.00000
203 -4.1756 2.00000
204 -4.1673 2.00000
205 -4.1321 2.00000
206 -4.1176 2.00000
207 -4.1054 2.00000
208 -4.0751 2.00000
209 -4.0534 2.00000
210 -4.0428 2.00000
211 -4.0303 2.00000
212 -3.9931 2.00000
213 -3.9903 2.00000
214 -3.9655 2.00000
215 -3.9355 2.00000
216 -3.9217 2.00000
217 -3.8948 2.00000
218 -3.8745 2.00000
219 -3.8614 2.00000
220 -3.8470 2.00000
221 -3.8277 2.00000
222 -3.7840 2.00000
223 -3.7542 2.00000
224 -3.7369 2.00000
225 -3.7287 2.00000
226 -3.7186 2.00000
227 -3.6821 2.00000
228 -3.6484 2.00000
229 -3.6395 2.00000
230 -3.6069 2.00000
231 -3.5628 2.00000
232 -3.5479 2.00000
233 -3.5269 2.00000
234 -3.5077 2.00000
235 -3.5060 2.00000
236 -3.4636 2.00000
237 -3.4247 2.00000
238 -3.4219 2.00000
239 -3.4057 2.00000
240 -3.3403 2.00000
241 -3.3251 2.00000
242 -3.2754 2.00000
243 -3.2679 2.00000
244 -3.2571 2.00000
245 -3.2461 2.00000
246 -3.2373 2.00000
247 -3.2139 2.00000
248 -3.1870 2.00000
249 -3.1743 2.00000
250 -3.1592 2.00000
251 -3.1368 2.00000
252 -3.1195 2.00000
253 -3.1107 2.00000
254 -3.0947 2.00000
255 -3.0680 2.00000
256 -3.0462 2.00000
257 -3.0219 2.00000
258 -3.0045 2.00000
259 -2.9907 2.00000
260 -2.9545 2.00000
261 -2.9514 2.00000
262 -2.9321 2.00000
263 -2.9027 2.00000
264 -2.8704 2.00000
265 -2.8666 2.00000
266 -2.8054 2.00000
267 -2.7731 2.00000
268 -2.7283 2.00000
269 -2.7088 2.00000
270 -2.6931 2.00000
271 -2.6789 2.00000
272 -2.6581 2.00000
273 -2.6459 2.00000
274 -2.5877 2.00001
275 -2.5797 2.00001
276 -2.5136 2.00009
277 -2.5034 2.00013
278 -2.4774 2.00026
279 -2.3172 2.00994
280 -2.0555 1.99497
281 3.1955 -0.00000
282 3.4125 -0.00000
283 3.5615 0.00000
284 3.5882 0.00000
285 4.1101 0.00000
286 4.1938 0.00000
287 4.5011 0.00000
288 4.6180 0.00000
289 4.6532 0.00000
290 4.6873 0.00000
291 4.8550 0.00000
292 5.0063 0.00000
293 5.1331 0.00000
294 5.1832 0.00000
295 5.3385 0.00000
296 5.3697 0.00000
297 5.5472 0.00000
298 5.5662 0.00000
299 5.6061 0.00000
300 5.6651 0.00000
301 5.7187 0.00000
302 5.7613 0.00000
303 5.7856 0.00000
304 5.8521 0.00000
305 5.8765 0.00000
306 5.9515 0.00000
307 6.0559 0.00000
308 6.1084 0.00000
309 6.1688 0.00000
310 6.1897 0.00000
311 6.2260 0.00000
312 6.2767 0.00000
313 6.3360 0.00000
314 6.3971 0.00000
315 6.4352 0.00000
316 6.4558 0.00000
317 6.4788 0.00000
318 6.5119 0.00000
319 6.5321 0.00000
320 6.5541 0.00000
321 6.5809 0.00000
322 6.6350 0.00000
323 6.6518 0.00000
324 6.6711 0.00000
325 6.6871 0.00000
326 6.7596 0.00000
327 6.8267 0.00000
328 6.8335 0.00000
329 6.8669 0.00000
330 6.8701 0.00000
331 6.8959 0.00000
332 6.9513 0.00000
333 6.9593 0.00000
334 6.9871 0.00000
335 7.0352 0.00000
336 7.0770 0.00000
337 7.1015 0.00000
338 7.1044 0.00000
339 7.1274 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1413 2.00000
2 -21.6647 2.00000
3 -21.6139 2.00000
4 -21.5567 2.00000
5 -21.5296 2.00000
6 -21.5052 2.00000
7 -21.4773 2.00000
8 -21.4381 2.00000
9 -21.4223 2.00000
10 -21.4106 2.00000
11 -21.3161 2.00000
12 -21.3014 2.00000
13 -21.2134 2.00000
14 -21.1971 2.00000
15 -21.1263 2.00000
16 -21.0858 2.00000
17 -20.9872 2.00000
18 -20.9440 2.00000
19 -20.8935 2.00000
20 -20.8152 2.00000
21 -20.7891 2.00000
22 -20.7277 2.00000
23 -20.6853 2.00000
24 -20.5854 2.00000
25 -20.5664 2.00000
26 -20.5316 2.00000
27 -20.4165 2.00000
28 -20.3857 2.00000
29 -20.3703 2.00000
30 -20.3232 2.00000
31 -20.2703 2.00000
32 -20.2395 2.00000
33 -20.1857 2.00000
34 -20.1350 2.00000
35 -20.1314 2.00000
36 -20.0897 2.00000
37 -20.0786 2.00000
38 -20.0652 2.00000
39 -20.0479 2.00000
40 -20.0289 2.00000
41 -20.0091 2.00000
42 -19.9395 2.00000
43 -19.9278 2.00000
44 -19.9053 2.00000
45 -19.8778 2.00000
46 -19.8515 2.00000
47 -19.8371 2.00000
48 -19.8125 2.00000
49 -19.8047 2.00000
50 -19.7831 2.00000
51 -19.7737 2.00000
52 -19.7730 2.00000
53 -19.7634 2.00000
54 -19.7601 2.00000
55 -19.7468 2.00000
56 -19.7384 2.00000
57 -19.7305 2.00000
58 -19.7227 2.00000
59 -19.7148 2.00000
60 -19.6986 2.00000
61 -19.6816 2.00000
62 -19.6656 2.00000
63 -19.6586 2.00000
64 -19.6529 2.00000
65 -19.6373 2.00000
66 -19.6168 2.00000
67 -19.5837 2.00000
68 -19.5011 2.00000
69 -19.3508 2.00000
70 -19.2945 2.00000
71 -11.1954 2.00000
72 -11.0894 2.00000
73 -11.0294 2.00000
74 -10.9994 2.00000
75 -10.9472 2.00000
76 -10.8515 2.00000
77 -10.7529 2.00000
78 -10.6788 2.00000
79 -10.5970 2.00000
80 -10.5755 2.00000
81 -10.4854 2.00000
82 -10.3514 2.00000
83 -10.2329 2.00000
84 -10.1828 2.00000
85 -10.0032 2.00000
86 -9.8336 2.00000
87 -9.7127 2.00000
88 -9.6027 2.00000
89 -9.4714 2.00000
90 -9.3702 2.00000
91 -9.3108 2.00000
92 -9.1508 2.00000
93 -9.0955 2.00000
94 -9.0180 2.00000
95 -8.9886 2.00000
96 -8.9226 2.00000
97 -8.8445 2.00000
98 -8.7760 2.00000
99 -8.6734 2.00000
100 -8.6610 2.00000
101 -8.6172 2.00000
102 -8.5351 2.00000
103 -8.5019 2.00000
104 -8.4786 2.00000
105 -8.3878 2.00000
106 -8.3560 2.00000
107 -8.3077 2.00000
108 -8.2338 2.00000
109 -8.1696 2.00000
110 -8.0586 2.00000
111 -7.9933 2.00000
112 -7.9718 2.00000
113 -7.9629 2.00000
114 -7.8767 2.00000
115 -7.8279 2.00000
116 -7.8044 2.00000
117 -7.7939 2.00000
118 -7.7592 2.00000
119 -7.7328 2.00000
120 -7.7192 2.00000
121 -7.6989 2.00000
122 -7.6705 2.00000
123 -7.6599 2.00000
124 -7.6215 2.00000
125 -7.6131 2.00000
126 -7.6048 2.00000
127 -7.5586 2.00000
128 -7.5511 2.00000
129 -7.5187 2.00000
130 -7.4905 2.00000
131 -7.4613 2.00000
132 -7.4435 2.00000
133 -7.4179 2.00000
134 -7.3804 2.00000
135 -7.3704 2.00000
136 -7.3384 2.00000
137 -7.2842 2.00000
138 -6.9805 2.00000
139 -6.9141 2.00000
140 -6.7586 2.00000
141 -6.6798 2.00000
142 -6.3467 2.00000
143 -5.9450 2.00000
144 -5.8151 2.00000
145 -5.7226 2.00000
146 -5.6259 2.00000
147 -5.6150 2.00000
148 -5.5864 2.00000
149 -5.5511 2.00000
150 -5.4858 2.00000
151 -5.4394 2.00000
152 -5.4328 2.00000
153 -5.3873 2.00000
154 -5.3802 2.00000
155 -5.3506 2.00000
156 -5.3450 2.00000
157 -5.3162 2.00000
158 -5.2738 2.00000
159 -5.2459 2.00000
160 -5.2162 2.00000
161 -5.2112 2.00000
162 -5.1879 2.00000
163 -5.1694 2.00000
164 -5.1245 2.00000
165 -5.1157 2.00000
166 -5.1012 2.00000
167 -5.0635 2.00000
168 -5.0583 2.00000
169 -5.0329 2.00000
170 -5.0086 2.00000
171 -4.9832 2.00000
172 -4.9456 2.00000
173 -4.9190 2.00000
174 -4.8881 2.00000
175 -4.8475 2.00000
176 -4.8302 2.00000
177 -4.8026 2.00000
178 -4.7915 2.00000
179 -4.7718 2.00000
180 -4.7682 2.00000
181 -4.7339 2.00000
182 -4.7197 2.00000
183 -4.7088 2.00000
184 -4.6835 2.00000
185 -4.6762 2.00000
186 -4.6395 2.00000
187 -4.5990 2.00000
188 -4.5925 2.00000
189 -4.5807 2.00000
190 -4.5420 2.00000
191 -4.5128 2.00000
192 -4.4983 2.00000
193 -4.4610 2.00000
194 -4.4205 2.00000
195 -4.3924 2.00000
196 -4.3537 2.00000
197 -4.3055 2.00000
198 -4.2754 2.00000
199 -4.2686 2.00000
200 -4.2414 2.00000
201 -4.2096 2.00000
202 -4.1761 2.00000
203 -4.1556 2.00000
204 -4.1542 2.00000
205 -4.1197 2.00000
206 -4.1027 2.00000
207 -4.0868 2.00000
208 -4.0670 2.00000
209 -4.0521 2.00000
210 -4.0357 2.00000
211 -4.0207 2.00000
212 -4.0139 2.00000
213 -3.9749 2.00000
214 -3.9418 2.00000
215 -3.9344 2.00000
216 -3.9110 2.00000
217 -3.9058 2.00000
218 -3.8768 2.00000
219 -3.8528 2.00000
220 -3.8320 2.00000
221 -3.8221 2.00000
222 -3.8135 2.00000
223 -3.7834 2.00000
224 -3.7687 2.00000
225 -3.7613 2.00000
226 -3.7500 2.00000
227 -3.7186 2.00000
228 -3.6851 2.00000
229 -3.6727 2.00000
230 -3.6514 2.00000
231 -3.6217 2.00000
232 -3.6066 2.00000
233 -3.5743 2.00000
234 -3.5230 2.00000
235 -3.4891 2.00000
236 -3.4684 2.00000
237 -3.4524 2.00000
238 -3.4049 2.00000
239 -3.3620 2.00000
240 -3.3610 2.00000
241 -3.3417 2.00000
242 -3.3313 2.00000
243 -3.2987 2.00000
244 -3.2497 2.00000
245 -3.2362 2.00000
246 -3.2183 2.00000
247 -3.2086 2.00000
248 -3.1490 2.00000
249 -3.1362 2.00000
250 -3.1201 2.00000
251 -3.0865 2.00000
252 -3.0825 2.00000
253 -3.0636 2.00000
254 -3.0528 2.00000
255 -3.0416 2.00000
256 -3.0267 2.00000
257 -3.0127 2.00000
258 -2.9945 2.00000
259 -2.9721 2.00000
260 -2.9629 2.00000
261 -2.9599 2.00000
262 -2.9315 2.00000
263 -2.9060 2.00000
264 -2.8814 2.00000
265 -2.8136 2.00000
266 -2.8103 2.00000
267 -2.7991 2.00000
268 -2.7645 2.00000
269 -2.7535 2.00000
270 -2.6874 2.00000
271 -2.6651 2.00000
272 -2.6433 2.00000
273 -2.6159 2.00000
274 -2.6003 2.00001
275 -2.5780 2.00001
276 -2.5677 2.00002
277 -2.5551 2.00003
278 -2.5288 2.00006
279 -2.3200 2.00945
280 -2.0490 1.97909
281 3.3906 -0.00000
282 3.7063 0.00000
283 3.9052 0.00000
284 3.9593 0.00000
285 3.9973 0.00000
286 4.0185 0.00000
287 4.1675 0.00000
288 4.3022 0.00000
289 4.5301 0.00000
290 4.6106 0.00000
291 4.7118 0.00000
292 4.7456 0.00000
293 4.9718 0.00000
294 5.0689 0.00000
295 5.2118 0.00000
296 5.2718 0.00000
297 5.3756 0.00000
298 5.3896 0.00000
299 5.4719 0.00000
300 5.5437 0.00000
301 5.6271 0.00000
302 5.7586 0.00000
303 5.8761 0.00000
304 6.0053 0.00000
305 6.0787 0.00000
306 6.1312 0.00000
307 6.1743 0.00000
308 6.2515 0.00000
309 6.2551 0.00000
310 6.3312 0.00000
311 6.4075 0.00000
312 6.4192 0.00000
313 6.4322 0.00000
314 6.4524 0.00000
315 6.4788 0.00000
316 6.5138 0.00000
317 6.5606 0.00000
318 6.5973 0.00000
319 6.6048 0.00000
320 6.6319 0.00000
321 6.6728 0.00000
322 6.7003 0.00000
323 6.7412 0.00000
324 6.7617 0.00000
325 6.7995 0.00000
326 6.8290 0.00000
327 6.8561 0.00000
328 6.8767 0.00000
329 6.8864 0.00000
330 6.9176 0.00000
331 6.9436 0.00000
332 6.9527 0.00000
333 6.9719 0.00000
334 6.9949 0.00000
335 7.0130 0.00000
336 7.0510 0.00000
337 7.0575 0.00000
338 7.1103 0.00000
339 7.1530 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
19.194 26.784 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.784 37.380 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.983 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.983
-0.004 -0.005 7.983 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.898 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.198 0.008 0.074 -0.081 -0.005 -0.033
-7.078 3.882 -0.117 -0.004 -0.042 0.047 0.003 0.019
0.198 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.008 -0.004 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 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.018
-0.005 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 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 57486.81178 57350.18007-68800.66298 -24.09331 329.99830 -96.43049
Hartree 67564.43966 67148.89543-56678.45304 22.19509 334.70282 -11.17042
E(xc) -2611.10184 -2609.57691 -2610.66724 0.74268 -0.15189 -0.28005
Local ************************117590.76423 24.24156 -670.91548 66.60670
n-local -804.55311 -796.70980 -780.91974 -10.03586 -1.59413 -3.49092
augment 337.03304 331.95057 329.05506 -0.19463 0.52487 3.01135
Kinetic 10554.70468 10472.71576 10425.27926 -4.52703 7.24457 45.27239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8721669 -26.0221455 -42.0072517 8.3285108 -0.1909341 3.5185681
in kB -11.4317954 -18.7422327 -30.2553717 5.9985403 -0.1375187 2.5342193
external PRESSURE = -20.1431333 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
-----------------------------------------------------------------------------------------------
0.474E+01 0.110E+02 0.733E+02 -.429E+01 -.102E+02 -.730E+02 -.450E+00 -.752E+00 -.108E+00 -.233E-02 -.614E-02 -.124E-01
0.230E+01 0.778E+01 0.231E+03 -.245E+01 -.756E+01 -.231E+03 0.733E-01 -.270E+00 -.381E+00 0.161E-02 -.954E-03 -.980E-02
0.410E+02 0.576E+02 -.457E+03 -.409E+02 -.586E+02 0.457E+03 -.169E+00 0.942E+00 -.755E-01 0.718E-02 -.104E-01 0.416E-01
0.225E+01 -.920E+01 0.508E+03 -.258E+01 0.119E+02 -.509E+03 0.320E+00 -.269E+01 0.140E+01 -.114E-02 0.106E-03 -.737E-02
0.182E+02 -.393E+00 -.765E+02 -.154E+02 0.151E+01 0.772E+02 -.286E+01 -.664E+00 -.115E+01 -.174E-01 -.279E-02 -.138E-01
0.817E+01 0.282E+00 0.375E+03 -.798E+01 -.109E+00 -.375E+03 -.192E+00 -.157E+00 0.224E+00 0.524E-03 0.920E-04 -.712E-02
-.731E+01 0.614E+01 -.213E+03 0.106E+01 -.373E+01 0.214E+03 0.617E+01 -.252E+01 -.117E+01 0.267E-01 0.212E-01 0.181E-01
-.262E-01 0.276E-01 0.747E+02 -.101E+00 -.209E+00 -.744E+02 0.134E-01 -.299E-01 -.462E-01 0.318E-02 0.718E-02 -.137E-01
-.334E+00 0.564E+01 0.228E+03 0.224E+00 -.529E+01 -.227E+03 0.850E-01 -.352E+00 -.319E+00 0.191E-02 0.125E-02 -.922E-02
0.327E+02 -.618E+02 -.438E+03 -.341E+02 0.612E+02 0.438E+03 0.925E+00 0.393E+00 -.355E+00 0.104E-01 0.417E-02 0.372E-01
0.303E+01 -.144E+02 0.509E+03 -.327E+01 0.171E+02 -.511E+03 0.247E+00 -.262E+01 0.154E+01 -.926E-03 0.205E-03 -.810E-02
0.117E+02 0.203E+01 -.103E+03 -.111E+02 -.249E+01 0.102E+03 -.324E+00 0.294E+00 0.631E+00 -.438E-02 -.210E-02 0.764E-03
0.664E+01 -.219E+01 0.374E+03 -.657E+01 0.218E+01 -.374E+03 -.714E-01 -.307E-01 0.303E+00 0.360E-03 -.350E-04 -.677E-02
0.411E+01 0.151E+02 -.270E+03 -.327E+01 -.144E+02 0.271E+03 -.847E+00 -.581E+00 -.130E+01 0.503E-02 -.159E-01 0.684E-02
-.394E+01 -.158E+01 0.810E+02 0.402E+01 0.116E+01 -.813E+02 -.442E-01 0.387E+00 0.184E+00 0.173E-02 -.217E-02 -.813E-02
-.647E+01 0.637E+01 0.227E+03 0.647E+01 -.606E+01 -.227E+03 0.753E-01 -.319E+00 0.171E+00 -.195E-02 -.147E-02 -.844E-02
-.428E+02 0.934E+02 -.489E+03 0.400E+02 -.889E+02 0.487E+03 0.288E+01 -.450E+01 0.228E+01 -.678E-02 0.505E-02 0.278E-01
-.578E+01 -.440E+01 0.511E+03 0.539E+01 0.716E+01 -.512E+03 0.444E+00 -.278E+01 0.151E+01 -.427E-03 0.225E-03 -.720E-02
0.975E+00 -.163E+02 -.651E+02 -.162E+01 0.174E+02 0.649E+02 0.389E+00 -.340E+00 0.123E+00 0.776E-02 0.699E-02 0.676E-03
-.127E+01 0.703E+00 0.381E+03 0.131E+01 -.692E+00 -.380E+03 -.162E-01 0.291E-01 -.402E+00 0.592E-04 -.817E-04 -.724E-02
-.834E+01 -.226E+02 -.228E+03 0.112E+02 0.224E+02 0.227E+03 -.286E+01 0.217E+00 0.146E+01 -.100E-01 0.741E-02 0.226E-01
-.299E+01 -.846E+01 0.748E+02 0.280E+01 0.750E+01 -.743E+02 0.127E+00 0.896E+00 -.286E+00 0.426E-03 0.413E-03 -.391E-02
0.220E-01 0.452E+01 0.232E+03 0.363E+00 -.429E+01 -.232E+03 -.311E+00 -.198E+00 0.177E+00 -.468E-02 -.515E-03 -.909E-02
-.338E+02 -.710E+02 -.458E+03 0.296E+02 0.727E+02 0.463E+03 0.405E+01 -.161E+01 -.506E+01 -.214E-01 -.183E-01 0.368E-01
-.653E+01 -.676E+01 0.512E+03 0.599E+01 0.954E+01 -.513E+03 0.570E+00 -.278E+01 0.152E+01 -.461E-03 0.492E-03 -.736E-02
-.430E+01 0.254E+01 -.104E+03 0.320E+01 -.411E+01 0.102E+03 0.149E+01 0.882E+00 0.243E+01 0.428E-02 -.516E-02 0.627E-03
-.266E+01 -.645E+01 0.385E+03 0.245E+01 0.608E+01 -.385E+03 0.210E+00 0.378E+00 -.145E+00 0.522E-03 0.747E-03 -.741E-02
-.289E+02 0.188E+02 -.283E+03 0.256E+02 -.188E+02 0.282E+03 0.327E+01 0.221E+00 0.931E+00 -.450E-02 -.794E-02 0.158E-01
-.274E+02 0.225E+02 -.548E+03 0.307E+02 -.223E+02 0.546E+03 -.331E+01 -.132E+00 0.257E+01 -.186E-01 0.112E-01 0.367E-01
-.150E+02 0.624E+02 -.570E+03 0.117E+02 -.616E+02 0.567E+03 0.320E+01 -.474E+00 0.326E+01 0.165E-01 0.253E-01 0.511E-01
0.251E+02 -.233E+02 -.553E+03 -.178E+02 0.214E+02 0.556E+03 -.757E+01 0.190E+01 -.344E+01 0.374E-01 -.756E-02 0.653E-01
0.762E+02 -.480E+02 0.902E+03 -.961E+02 0.411E+02 -.928E+03 0.198E+02 0.690E+01 0.255E+02 -.791E-03 -.107E-02 -.192E-01
0.521E+02 -.254E+02 -.116E+03 -.625E+02 0.376E+02 0.129E+03 0.102E+02 -.122E+02 -.130E+02 -.584E-02 -.997E-02 -.112E-01
0.108E+03 0.542E+01 0.457E+03 -.132E+03 -.713E+01 -.457E+03 0.240E+02 0.175E+01 -.427E+00 0.141E-02 -.303E-02 -.123E-01
0.849E+02 0.994E+02 -.342E+03 -.936E+02 -.110E+03 0.323E+03 0.870E+01 0.103E+02 0.186E+02 0.183E-01 -.681E-02 0.251E-02
-.381E+02 0.794E+02 0.863E+03 0.316E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 -.127E-02 -.162E-02 -.133E-01
-.620E+02 -.282E+02 0.696E+02 0.804E+02 0.378E+02 -.785E+02 -.184E+02 -.979E+01 0.872E+01 -.786E-02 -.297E-02 -.201E-01
-.857E+02 0.655E+01 0.447E+03 0.107E+03 -.912E+01 -.447E+03 -.211E+02 0.247E+01 -.240E+00 0.125E-02 0.435E-02 -.109E-01
0.249E+02 -.236E+02 -.614E+03 -.157E+02 0.101E+02 0.631E+03 -.935E+01 0.136E+02 -.173E+02 0.308E-01 0.115E-01 0.512E-01
0.168E+02 0.975E+02 0.708E+03 -.205E+02 -.120E+03 -.712E+03 0.371E+01 0.230E+02 0.419E+01 -.321E-02 -.171E-02 -.909E-02
0.617E+02 -.654E+01 -.914E+02 -.759E+02 0.347E+01 0.758E+02 0.138E+02 0.241E+01 0.169E+02 0.198E-01 0.780E-02 0.393E-02
0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.173E+01 -.212E+02 -.460E+01 0.403E-02 0.110E-02 -.924E-02
0.481E+02 -.831E+02 -.322E+03 -.529E+02 0.999E+02 0.338E+03 0.491E+01 -.168E+02 -.159E+02 -.517E-02 0.211E-01 0.230E-01
-.214E+02 0.975E+02 0.159E+03 0.282E+02 -.119E+03 -.150E+03 -.677E+01 0.217E+02 -.916E+01 -.216E-02 -.331E-02 -.146E-01
0.830E+02 0.910E+02 -.859E+03 -.861E+02 -.751E+02 0.889E+03 0.295E+01 -.159E+02 -.303E+02 -.528E-02 -.810E-02 0.447E-01
-.255E+02 -.454E+02 0.303E+03 0.320E+02 0.585E+02 -.313E+03 -.657E+01 -.132E+02 0.105E+02 0.121E-02 -.396E-02 -.126E-01
-.606E+02 0.117E+03 -.937E+03 0.649E+02 -.125E+03 0.960E+03 -.422E+01 0.774E+01 -.222E+02 -.355E-01 0.186E-01 0.514E-01
0.895E+02 -.470E+02 0.892E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 -.145E-02 0.364E-03 -.151E-01
0.735E+02 -.452E+02 -.689E+02 -.889E+02 0.543E+02 0.783E+02 0.152E+02 -.896E+01 -.986E+01 -.180E-01 0.198E-02 -.942E-02
0.103E+03 -.313E+00 0.455E+03 -.127E+03 -.115E+01 -.455E+03 0.241E+02 0.154E+01 -.616E+00 0.183E-02 -.211E-02 -.107E-01
-.716E+02 -.102E+02 -.428E+03 0.899E+02 -.232E+01 0.415E+03 -.183E+02 0.125E+02 0.126E+02 0.167E-01 0.785E-02 0.241E-01
-.462E+02 0.852E+02 0.861E+03 0.403E+02 -.114E+03 -.845E+03 0.585E+01 0.288E+02 -.161E+02 -.149E-02 0.159E-02 -.136E-01
-.509E+02 -.413E+02 0.594E+02 0.654E+02 0.518E+02 -.702E+02 -.146E+02 -.105E+02 0.108E+02 0.975E-04 0.343E-02 -.959E-02
-.892E+02 0.385E+01 0.447E+03 0.111E+03 -.557E+01 -.446E+03 -.219E+02 0.167E+01 -.372E+00 0.392E-03 0.137E-02 -.112E-01
-.681E+02 0.756E+02 -.699E+03 0.882E+02 -.839E+02 0.715E+03 -.201E+02 0.818E+01 -.168E+02 0.116E-01 -.235E-01 0.367E-01
0.100E+02 0.949E+02 0.693E+03 -.123E+02 -.118E+03 -.696E+03 0.226E+01 0.232E+02 0.229E+01 -.343E-02 -.999E-03 -.901E-02
0.458E+02 0.276E+02 -.143E+03 -.573E+02 -.316E+02 0.125E+03 0.118E+02 0.414E+01 0.170E+02 0.787E-02 -.127E-01 0.383E-02
0.183E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.160E+01 -.211E+02 -.395E+01 0.445E-02 0.293E-03 -.960E-02
0.591E+02 0.898E+01 -.402E+03 -.705E+02 -.732E+01 0.419E+03 0.116E+02 -.164E+01 -.168E+02 -.451E-02 -.149E-01 0.796E-02
-.355E+02 0.767E+02 0.131E+03 0.449E+02 -.958E+02 -.118E+03 -.933E+01 0.192E+02 -.134E+02 0.251E-02 0.605E-02 -.169E-01
-.410E+02 -.395E+02 0.345E+03 0.519E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.157E+02 0.298E-02 0.377E-02 -.135E-01
-.110E+03 -.639E+02 -.920E+03 0.120E+03 0.707E+02 0.943E+03 -.959E+01 -.667E+01 -.226E+02 -.453E-01 -.194E-01 0.672E-01
0.688E+02 -.476E+02 0.909E+03 -.902E+02 0.410E+02 -.933E+03 0.214E+02 0.663E+01 0.247E+02 -.167E-02 -.737E-03 -.163E-01
0.528E+02 -.179E+02 -.119E+03 -.659E+02 0.316E+02 0.133E+03 0.132E+02 -.138E+02 -.145E+02 0.936E-02 -.580E-02 -.972E-02
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.109E+02 0.120E+02 -.112E-02 -.387E-02 -.109E-01
-.173E+02 0.112E+03 -.346E+03 0.735E+01 -.127E+03 0.327E+03 0.989E+01 0.149E+02 0.191E+02 -.733E-02 0.926E-02 0.302E-01
-.575E+02 0.824E+02 0.855E+03 0.542E+02 -.111E+03 -.839E+03 0.329E+01 0.289E+02 -.168E+02 -.961E-03 -.174E-02 -.115E-01
-.786E+02 -.451E+02 0.116E+03 0.966E+02 0.566E+02 -.130E+03 -.180E+02 -.115E+02 0.134E+02 0.371E-03 0.216E-02 -.728E-02
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.328E+03 -.714E+01 0.123E+02 -.158E+02 -.310E-02 0.390E-02 -.116E-01
-.702E+02 -.107E+03 -.491E+03 0.800E+02 0.131E+03 0.485E+03 -.982E+01 -.241E+02 0.583E+01 -.317E-01 0.133E-01 0.387E-01
-.259E-01 0.701E+02 0.696E+03 0.451E+00 -.869E+02 -.699E+03 -.344E+00 0.168E+02 0.350E+01 -.232E-02 -.172E-02 -.114E-01
0.801E+01 0.624E+02 -.127E+03 -.123E+02 -.782E+02 0.113E+03 0.544E+01 0.155E+02 0.122E+02 -.130E-01 0.279E-02 -.306E-02
0.549E+01 -.823E+02 0.642E+03 -.831E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.506E+01 0.272E-02 0.126E-02 -.851E-02
-.946E+01 -.145E+03 -.321E+03 0.243E+01 0.166E+03 0.335E+03 0.706E+01 -.210E+02 -.137E+02 -.123E-02 0.111E-01 0.232E-01
-.312E+02 0.591E+02 0.146E+03 0.363E+02 -.742E+02 -.134E+03 -.525E+01 0.152E+02 -.120E+02 -.478E-02 -.572E-03 -.917E-02
0.103E+02 0.208E+03 -.906E+03 -.169E+02 -.230E+03 0.922E+03 0.656E+01 0.219E+02 -.160E+02 0.111E-01 0.213E-01 0.475E-01
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.337E+01 -.163E+02 0.888E+01 0.483E-02 -.142E-02 -.114E-01
0.743E+02 0.130E+03 -.995E+03 -.859E+02 -.134E+03 0.102E+04 0.115E+02 0.359E+01 -.295E+02 0.141E-01 0.172E-01 0.567E-01
0.709E+02 -.472E+02 0.904E+03 -.930E+02 0.413E+02 -.928E+03 0.222E+02 0.591E+01 0.238E+02 -.108E-02 -.438E-03 -.140E-01
0.452E+02 -.585E+02 -.111E+03 -.563E+02 0.707E+02 0.126E+03 0.110E+02 -.121E+02 -.155E+02 0.659E-02 0.296E-02 0.178E-02
0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.139E+02 -.184E-02 -.327E-02 -.985E-02
-.140E+02 0.461E+01 -.489E+03 0.152E+02 -.199E+02 0.479E+03 -.117E+01 0.154E+02 0.105E+02 -.126E-01 -.552E-02 0.231E-01
-.550E+02 0.820E+02 0.856E+03 0.506E+02 -.111E+03 -.839E+03 0.438E+01 0.289E+02 -.167E+02 -.485E-03 0.154E-02 -.111E-01
-.606E+02 -.366E+02 0.808E+02 0.757E+02 0.486E+02 -.937E+02 -.151E+02 -.119E+02 0.128E+02 -.283E-03 -.140E-02 -.305E-02
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.131E-02 0.197E-02 -.108E-01
-.105E+03 0.599E+02 -.649E+03 0.123E+03 -.674E+02 0.656E+03 -.183E+02 0.742E+01 -.744E+01 -.141E-01 -.832E-02 0.304E-01
0.447E+01 0.491E+02 0.701E+03 -.453E+01 -.641E+02 -.705E+03 0.152E+00 0.150E+02 0.370E+01 -.316E-02 -.145E-02 -.111E-01
0.457E+02 0.623E+02 -.183E+03 -.599E+02 -.756E+02 0.167E+03 0.133E+02 0.136E+02 0.174E+02 -.198E-02 -.224E-02 0.957E-02
0.117E+01 -.921E+02 0.655E+03 -.334E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.407E+01 0.314E-02 0.397E-03 -.906E-02
0.243E+02 0.149E+02 -.388E+03 -.343E+02 -.843E+01 0.400E+03 0.992E+01 -.648E+01 -.120E+02 -.313E-03 -.887E-02 0.131E-01
-.362E+02 0.227E+02 0.127E+03 0.460E+02 -.302E+02 -.112E+03 -.974E+01 0.741E+01 -.146E+02 -.666E-02 0.173E-02 -.105E-01
0.355E+02 -.108E+03 -.640E+03 -.525E+02 0.107E+03 0.621E+03 0.171E+02 0.302E+00 0.191E+02 0.935E-02 -.225E-01 0.681E-01
-.233E+02 -.528E+02 0.302E+03 0.289E+02 0.659E+02 -.313E+03 -.567E+01 -.131E+02 0.112E+02 0.222E-02 0.332E-03 -.110E-01
0.731E+02 -.144E+03 -.794E+03 -.555E+02 0.137E+03 0.789E+03 -.175E+02 0.723E+01 0.479E+01 0.305E-01 -.157E-01 0.645E-01
0.387E+02 0.106E+03 -.914E+03 -.448E+02 -.108E+03 0.927E+03 0.621E+01 0.234E+01 -.121E+02 0.496E-01 0.162E-01 0.664E-01
-.356E+01 -.183E+01 -.488E+03 -.171E+02 0.259E+02 0.480E+03 0.206E+02 -.241E+02 0.803E+01 0.349E-01 0.303E-01 0.454E-01
-.938E+02 -.171E+03 -.942E+03 0.122E+03 0.165E+03 0.969E+03 -.282E+02 0.639E+01 -.265E+02 -.166E-01 -.319E-01 0.463E-01
-.928E+02 0.821E+01 -.922E+03 0.115E+03 0.228E+02 0.932E+03 -.217E+02 -.310E+02 -.103E+02 -.178E-02 0.199E-01 0.554E-01
0.963E+02 -.155E+03 -.704E+03 -.107E+03 0.179E+03 0.680E+03 0.106E+02 -.241E+02 0.247E+02 -.413E-03 -.133E-02 0.372E-01
-.103E+03 0.793E+02 -.915E+03 0.895E+02 -.105E+03 0.938E+03 0.140E+02 0.255E+02 -.235E+02 -.282E-01 0.477E-02 -.218E-01
0.149E+03 -.126E+03 -.879E+03 -.175E+03 0.133E+03 0.865E+03 0.263E+02 -.708E+01 0.149E+02 0.474E-01 -.391E-01 -.144E-01
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.256E-03 -.811E-03 -.270E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.468E-04 -.164E-03 -.326E-02
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.380E-03 -.261E-03 -.230E-02
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.168E-03 0.387E-03 -.300E-02
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.224E-03 -.472E-03 -.241E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.158E-03 -.184E-03 -.313E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.303E-03 -.506E-03 -.210E-02
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.238E-03 0.333E-03 -.299E-02
-.318E+02 0.427E+02 -.291E+02 0.374E+02 -.462E+02 0.247E+02 -.553E+01 0.348E+01 0.438E+01 0.596E-02 0.330E-03 0.308E-02
0.470E+02 0.543E+02 -.950E+02 -.528E+02 -.589E+02 0.916E+02 0.585E+01 0.461E+01 0.336E+01 -.629E-02 -.530E-02 0.317E-02
0.482E+02 -.768E+02 -.144E+03 -.533E+02 0.833E+02 0.144E+03 0.510E+01 -.646E+01 0.619E+00 0.127E-03 -.546E-02 0.634E-02
-.245E+02 0.753E+02 -.161E+03 0.269E+02 -.830E+02 0.161E+03 -.241E+01 0.773E+01 -.380E+00 -.712E-03 0.536E-02 0.929E-02
0.331E+02 -.341E+01 -.196E+03 -.376E+02 0.757E+00 0.202E+03 0.459E+01 0.262E+01 -.631E+01 0.104E-02 0.216E-04 0.465E-02
-.875E+02 -.388E+02 -.147E+03 0.954E+02 0.430E+02 0.147E+03 -.748E+01 -.406E+01 0.188E+00 -.336E-01 -.178E-01 0.712E-03
-.121E+02 -.230E+02 -.194E+03 0.149E+02 0.235E+02 0.201E+03 -.284E+01 -.635E+00 -.759E+01 0.629E-02 -.819E-02 -.169E-01
0.524E+02 -.633E+02 -.189E+03 -.543E+02 0.661E+02 0.195E+03 0.158E+01 -.268E+01 -.628E+01 0.908E-02 -.759E-02 0.954E-02
-----------------------------------------------------------------------------------------------
-.103E+03 -.756E+02 0.574E+02 0.341E-12 -.121E-11 0.654E-12 0.103E+03 0.757E+02 -.581E+02 0.636E-01 -.503E-01 0.698E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.000176 0.100302 0.170066
3.60745 1.20693 7.19747 -0.075065 -0.055316 0.027352
2.96117 0.87398 14.27996 -0.128899 -0.078936 -0.098038
0.94443 3.87244 3.50819 -0.011914 -0.034589 0.074974
0.87618 3.72096 10.83849 -0.093877 0.447843 -0.471061
3.39064 3.61268 5.35788 -0.005147 0.015918 0.020133
3.34162 3.39242 12.57900 -0.053261 -0.096888 -0.026187
1.22142 6.14950 8.95038 -0.111681 -0.204180 0.312282
3.66488 6.08197 7.18600 -0.024310 0.004108 0.143795
3.15590 5.78602 14.43020 -0.425068 -0.156648 -0.385521
1.07195 8.73013 3.43572 0.002929 -0.001429 0.071827
0.82611 8.53496 10.86184 0.297154 -0.171401 -0.011233
3.47007 8.49364 5.35472 -0.006833 -0.041579 0.016864
3.33929 8.19014 12.63533 -0.006150 0.150711 -0.101788
6.05402 1.68671 9.06180 0.029502 -0.030690 -0.119201
8.43817 0.96283 7.22206 0.078712 -0.015338 -0.006192
7.89969 1.20371 14.46400 0.029580 0.018452 0.045142
5.77992 3.59475 3.48153 0.051668 -0.015019 0.087885
5.81259 4.13731 10.80144 -0.245959 0.807191 -0.134151
8.21829 3.38571 5.37797 0.024855 0.039477 0.018518
8.13633 3.44344 12.56164 0.012262 0.020396 -0.051389
6.12592 6.61369 9.02469 -0.058586 -0.060880 0.198438
8.50051 5.89070 7.14882 0.069505 0.035449 0.121963
7.90701 6.40317 15.29404 -0.249768 0.049540 0.249081
5.85112 8.47203 3.45956 0.038008 0.001152 0.103034
5.71534 9.01134 10.85393 0.389744 -0.689519 0.683442
8.31669 8.28469 5.30648 -0.000293 0.003960 -0.006861
8.15924 8.33075 12.77840 -0.007636 0.133473 -0.035876
9.38742 3.77304 15.24967 -0.019856 0.054941 -0.037498
5.25457 2.21040 15.26368 -0.014224 0.270984 0.272311
5.64100 5.01224 16.78796 -0.211671 0.062823 -0.168253
0.66226 0.16681 2.42295 -0.010467 -0.009056 -0.019150
0.75887 0.29854 10.27441 -0.109232 0.010181 -0.089347
2.90234 2.36454 6.28998 0.001385 0.032260 -0.013507
2.94382 1.83168 12.95590 0.020680 0.121936 -0.158243
1.46938 2.63659 2.52250 0.011276 0.027658 -0.026858
1.48663 2.71351 9.72389 -0.027406 -0.193158 -0.137252
4.03951 4.78911 6.27773 0.020292 -0.099458 -0.056801
3.47395 4.27919 13.94694 -0.129296 0.055892 -0.106108
4.49760 3.02877 4.31449 0.048400 -0.020113 -0.039390
4.33448 3.67200 11.26242 -0.420834 -0.654910 1.211494
2.13493 4.26225 4.55615 -0.060851 0.022416 -0.029733
1.90556 3.97005 12.03227 0.053607 -0.016591 0.050414
2.56977 0.70314 8.34894 0.048180 -0.004947 -0.064888
1.47736 0.69927 14.92663 -0.128279 0.034337 0.125638
0.10127 1.42851 7.87645 -0.056596 0.018832 -0.074389
8.73381 2.25142 15.42578 0.035783 -0.040907 0.024409
0.45962 5.08884 2.57202 -0.006095 0.002093 -0.012370
0.65559 5.15467 10.10537 -0.261239 0.180370 -0.484410
2.96912 7.25033 6.28584 -0.016000 0.073708 -0.058327
3.68630 6.72028 13.20522 -0.005864 -0.005235 -0.132432
1.58035 7.44972 2.50044 0.008907 -0.017091 -0.023340
1.36834 7.60243 9.65692 -0.037349 0.100963 -0.029560
4.07443 9.68731 6.28742 0.020309 -0.053680 -0.026768
3.64677 9.21168 13.86100 0.071497 -0.144136 -0.067626
4.60886 7.90561 4.34981 0.037379 0.003645 -0.024509
4.25067 8.49844 11.33230 0.244381 0.086603 -0.199667
2.24022 9.12930 4.50392 -0.045847 0.025034 -0.025154
1.78940 8.41856 12.17097 0.102527 -0.005069 0.095899
2.66471 5.64461 8.39878 0.078460 0.023036 -0.114453
0.24468 6.27738 7.66230 -0.035969 0.059088 -0.121721
8.95504 5.23954 15.90234 0.101985 0.044370 0.104028
5.40179 9.64412 2.45033 0.004722 -0.010815 -0.028841
5.57307 0.80063 10.34514 0.090521 -0.043866 0.212949
7.93010 1.91788 6.01076 -0.029873 0.046756 -0.008731
7.62879 1.95587 13.03076 -0.051012 0.067028 -0.038895
6.30340 2.32626 2.53849 -0.014321 0.012288 -0.023582
6.38445 3.18246 9.61212 0.076141 -0.086637 0.133719
8.53081 4.35370 6.64493 -0.012389 -0.113669 -0.084666
8.96365 4.18037 13.72769 -0.015774 -0.025252 -0.059199
9.46665 3.22759 4.35691 0.078029 -0.024598 -0.050060
9.18737 3.20005 11.41404 1.132557 -0.326753 -1.785886
6.94432 3.96806 4.55966 -0.070268 0.016889 -0.036868
6.85010 4.25587 12.05139 0.025189 0.003307 0.010299
7.35881 0.96868 8.43178 -0.068559 0.018980 0.031096
6.48348 1.06401 15.29294 -0.046409 -0.012444 0.048333
4.91743 1.83061 7.91856 0.043650 0.006343 0.034138
3.83585 1.46388 15.52914 -0.089132 0.009805 0.035876
5.36508 4.78358 2.47861 -0.009073 0.012671 -0.050247
5.69316 5.66081 10.26478 -0.189030 0.084155 -0.376659
8.01512 6.79763 5.89224 -0.033916 0.062020 -0.046192
8.07850 6.98729 13.74235 0.017160 0.078265 -0.038055
6.34351 7.18914 2.52059 0.008940 0.004206 -0.027140
6.28342 8.11344 9.62901 -0.008337 0.097615 -0.110166
8.63301 9.22321 6.59846 0.007126 -0.050268 -0.030183
8.60295 9.54024 13.92311 -0.119526 -0.089641 0.047971
9.56397 8.15141 4.28599 0.086740 -0.022194 -0.037350
9.09184 8.09275 11.38789 -0.885035 0.285787 1.969897
7.04670 8.88143 4.49138 -0.086085 0.045548 -0.054427
6.72559 8.83704 12.16533 -0.078924 0.008067 -0.050763
7.52852 6.07982 8.43060 -0.002287 -0.014534 -0.055923
6.42923 5.74663 15.49482 0.086886 -0.037647 0.222751
5.03364 6.65883 7.83177 -0.023214 0.016962 -0.095594
4.00000 5.86645 15.81764 0.136961 0.059768 0.264646
5.29652 3.46389 16.28424 0.172699 -0.055897 0.084515
5.26853 2.66623 13.67349 -0.023376 0.084935 0.031011
8.10102 7.61502 16.38904 0.179685 0.100586 -0.020211
1.17053 3.57732 15.76541 0.007573 0.042287 0.018579
1.63934 6.31476 14.71278 -0.086181 0.094989 -0.065031
6.77069 4.70645 17.97757 0.226195 -0.213726 0.045323
4.58888 5.81433 17.92038 0.504743 -0.323699 0.429095
0.96997 1.11061 2.51920 0.001732 -0.016741 -0.003966
1.91101 2.92067 1.70578 0.005643 -0.016088 0.010973
0.89969 5.98315 2.57297 0.006512 0.002244 0.002219
2.01151 7.69841 1.66639 -0.002350 -0.010549 0.028165
5.73694 0.83651 2.53741 0.004924 -0.012009 -0.019018
6.67964 2.59178 1.68331 0.003327 -0.011121 0.012590
5.73957 5.70577 2.54378 0.014230 0.012702 0.001583
6.73312 7.44186 1.66745 0.008995 -0.017134 0.022172
5.96956 2.21993 13.15023 0.019746 -0.011696 -0.037374
0.79239 0.14812 14.50191 0.005386 0.000513 -0.011843
7.48894 8.36410 16.28843 0.049616 0.019613 0.060570
1.44112 2.63508 15.79777 -0.003148 0.038596 -0.006326
1.11690 5.98611 15.46669 0.093001 -0.037223 0.017125
7.60914 5.17926 17.93433 0.384789 0.099238 -0.066680
4.94382 5.88558 18.83006 0.027255 -0.156058 -0.438324
3.76557 6.25095 16.71932 -0.390072 0.085719 -0.457135
-----------------------------------------------------------------------------------
total drift: 0.067885 0.023965 0.028736
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0696669523 eV
energy without entropy= -846.0852269804 energy(sigma->0) = -846.07485363
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.994 0.511 2.137
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 0.926 0.472 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.994 0.513 2.135
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.624 0.990 0.520 2.134
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.938 0.463 2.020
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.598 0.885 0.426 1.908
29 0.624 0.961 0.479 2.063
30 0.621 0.963 0.486 2.070
31 0.594 0.881 0.427 1.903
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.983 0.006 4.224
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.237 3.001 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.238 2.975 0.010 4.223
46 1.230 3.005 0.005 4.240
47 1.236 2.965 0.006 4.207
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.994 0.006 4.237
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 1.240 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.954 0.006 4.200
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 1.243 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.237 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.243 2.976 0.008 4.226
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 2.964 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
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 1.238 2.954 0.006 4.198
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.240 2.966 0.006 4.212
93 1.231 3.007 0.005 4.242
94 1.236 3.004 0.008 4.248
95 1.226 2.989 0.004 4.220
96 1.245 2.982 0.010 4.238
97 1.244 2.952 0.011 4.207
98 1.245 2.957 0.011 4.213
99 1.241 2.966 0.010 4.217
100 1.243 2.956 0.011 4.211
101 1.245 2.941 0.010 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 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 0.156 0.006 0.000 0.162
116 0.152 0.005 0.000 0.158
117 0.135 0.006 0.000 0.141
--------------------------------------------------
tot 108.07 239.27 16.07 363.41
total amount of memory used by VASP MPI-rank0 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. 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): 1095.052
User time (sec): 872.631
System time (sec): 222.422
Elapsed time (sec): 1095.579
Maximum memory used (kb): 948668.
Average memory used (kb): N/A
Minor page faults: 347060
Major page faults: 0
Voluntary context switches: 26009