iterations/neb0_image06_iter29_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 05:11:00
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 0.089 0.609- 55 1.62 45 1.64 35 1.64 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 0.344 0.350 0.538- 39 1.64 43 1.65 35 1.66 41 1.68
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 0.323 0.595 0.616- 39 1.61 51 1.63 99 1.63 94 1.69
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.840 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 0.812 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.67
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 68 1.63 74 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 1.57 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 0.809 0.655 0.652- 92 1.63 97 1.64 82 1.68 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.542 0.224 0.652- 95 1.62 78 1.63 96 1.66 76 1.70
31 0.574 0.518 0.715- 95 1.68 100 1.68 92 1.68 101 1.74 94 2.03
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 0.303 0.188 0.553- 3 1.64 7 1.66
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 0.358 0.441 0.596- 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 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.65
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.64
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
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 0.689 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 0.944 0.592- 14 1.62 3 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 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.923 0.540 0.679- 29 1.67 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.65
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 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.101 0.651- 17 1.65 30 1.70
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.832 0.717 0.586- 28 1.66 24 1.68
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 0.886 0.979 0.594- 17 1.67 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 1.68
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 0.659 0.583 0.659- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.409 0.609 0.678- 117 1.03 10 1.69 31 2.03
95 0.551 0.355 0.695- 30 1.62 31 1.68
96 0.541 0.270 0.584- 110 0.98 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.166 0.647 0.627- 114 0.98 10 1.63
100 0.691 0.483 0.767- 115 0.97 31 1.68
101 0.476 0.602 0.767- 116 0.96 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 0.614 0.228 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.116 0.614 0.660- 99 0.98
115 0.779 0.528 0.768- 100 0.97
116 0.503 0.604 0.806- 101 0.96
117 0.385 0.649 0.718- 94 1.03
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
0.303572230 0.088746990 0.608965520
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343967030 0.349635730 0.538030970
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322503000 0.595208270 0.616137360
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342745490 0.839883450 0.539038220
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.812224570 0.122085140 0.617036140
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835196530 0.353348160 0.536150970
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.809131000 0.654613730 0.652217180
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837921330 0.855586630 0.545173660
0.964352200 0.387672690 0.650869960
0.541941850 0.224374910 0.652078570
0.574106940 0.517721720 0.715492850
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302585200 0.188493150 0.552587660
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357565960 0.440884480 0.596386730
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195886340 0.407073130 0.514004910
0.263719420 0.072158670 0.356370560
0.150920480 0.071836130 0.637257620
0.010392970 0.146599630 0.336202620
0.896427190 0.230758880 0.658295940
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377905990 0.689271340 0.563656750
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374304380 0.943789200 0.591517950
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.184058180 0.864643940 0.519580230
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.923034230 0.539851520 0.678734180
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783694020 0.200470000 0.555968640
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919790200 0.428890240 0.585966520
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703016490 0.436435590 0.514444840
0.755190000 0.099409530 0.359906590
0.665783130 0.101344500 0.651446130
0.504645980 0.187864810 0.338000330
0.394740520 0.148774410 0.662462120
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832381860 0.717197900 0.586315150
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886001400 0.978587190 0.593569010
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690289430 0.907381240 0.519179730
0.772605710 0.623934630 0.359856240
0.659413740 0.583044560 0.659165610
0.516571310 0.683355240 0.334295690
0.409376830 0.609234090 0.678285390
0.551484830 0.354550150 0.694868090
0.541268270 0.270030760 0.583825410
0.829791320 0.779308570 0.698680420
0.121115730 0.366053080 0.672908060
0.165676070 0.647074340 0.626533150
0.690942400 0.483366670 0.766517520
0.475944520 0.602111650 0.766937460
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
0.614093670 0.228209620 0.560441920
0.080882400 0.014730340 0.618938950
0.768512250 0.857418060 0.695031650
0.148388710 0.269285020 0.674493660
0.115514930 0.614119090 0.659892200
0.779429560 0.527910200 0.767605820
0.503078290 0.604263770 0.806493650
0.385289900 0.649493140 0.717728880
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
0.30357223 0.08874699 0.60896552
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34396703 0.34963573 0.53803097
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32250300 0.59520827 0.61613736
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34274549 0.83988345 0.53903822
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81222457 0.12208514 0.61703614
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83519653 0.35334816 0.53615097
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80913100 0.65461373 0.65221718
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83792133 0.85558663 0.54517366
0.96435220 0.38767269 0.65086996
0.54194185 0.22437491 0.65207857
0.57410694 0.51772172 0.71549285
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30258520 0.18849315 0.55258766
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35756596 0.44088448 0.59638673
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19588634 0.40707313 0.51400491
0.26371942 0.07215867 0.35637056
0.15092048 0.07183613 0.63725762
0.01039297 0.14659963 0.33620262
0.89642719 0.23075888 0.65829594
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37790599 0.68927134 0.56365675
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37430438 0.94378920 0.59151795
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18405818 0.86464394 0.51958023
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92303423 0.53985152 0.67873418
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78369402 0.20047000 0.55596864
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91979020 0.42889024 0.58596652
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70301649 0.43643559 0.51444484
0.75519000 0.09940953 0.35990659
0.66578313 0.10134450 0.65144613
0.50464598 0.18786481 0.33800033
0.39474052 0.14877441 0.66246212
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83238186 0.71719790 0.58631515
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88600140 0.97858719 0.59356901
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69028943 0.90738124 0.51917973
0.77260571 0.62393463 0.35985624
0.65941374 0.58304456 0.65916561
0.51657131 0.68335524 0.33429569
0.40937683 0.60923409 0.67828539
0.55148483 0.35455015 0.69486809
0.54126827 0.27003076 0.58382541
0.82979132 0.77930857 0.69868042
0.12111573 0.36605308 0.67290806
0.16567607 0.64707434 0.62653315
0.69094240 0.48336667 0.76651752
0.47594452 0.60211165 0.76693746
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
0.61409367 0.22820962 0.56044192
0.08088240 0.01473034 0.61893895
0.76851225 0.85741806 0.69503165
0.14838871 0.26928502 0.67449366
0.11551493 0.61411909 0.65989220
0.77942956 0.52791020 0.76760582
0.50307829 0.60426377 0.80649365
0.38528990 0.64949314 0.71772888
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95810495 0.86477907 14.26664933
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.35172481 3.40696244 12.60481740
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14257243 5.79989985 14.43466891
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33982173 8.18409310 12.62841493
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.91457612 1.18963667 14.45572524
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13842225 3.44313754 12.56077336
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.88443139 6.37876566 15.27993538
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16497357 8.33710991 12.77215405
9.39695643 3.77760675 15.24837314
5.28085481 2.18638092 15.27668807
5.59428174 5.04484611 16.76233753
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94848702 1.83673757 12.94584687
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48423714 4.29611946 13.97195747
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90877918 3.96665084 12.04194255
2.56976642 0.70313717 8.34893544
1.47061745 0.69999424 14.92946760
0.10127243 1.42851371 7.87644740
8.73507340 2.24858837 15.42234663
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68243690 6.71648050 13.20516997
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64734166 9.19658398 13.85789325
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79352180 8.42536724 12.17255936
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.99434091 5.26048596 15.90116717
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63656531 1.95344383 13.02505539
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96273004 4.17924374 13.72783612
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85041764 4.25276805 12.05224909
7.35881302 0.96867827 8.43177642
6.48760387 0.98753324 15.26187147
4.91743192 1.83061483 7.91856357
3.84647794 1.44970546 15.51995056
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11099521 6.98860584 13.73600371
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63348116 9.53566673 13.90594482
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72640110 8.84181316 12.16317658
7.52851727 6.07981869 8.43059684
6.42553849 5.68137277 15.44272098
5.03363615 6.65883213 7.83177245
3.98909883 5.93657193 15.89065307
5.37384466 3.45485012 16.27914725
5.27429123 2.63126614 13.67767488
8.08575216 7.59383208 16.36846130
1.18019043 3.56693835 15.76467470
1.61440064 6.30529943 14.67821815
6.73276385 4.71007951 17.95772717
4.63775571 5.86716859 17.96756539
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
5.98392523 2.22374756 13.12985396
0.78814399 0.14353715 14.50030366
7.48862929 8.35495595 16.28297909
1.44594707 2.62399941 15.80182163
1.12561444 5.98417293 15.45974330
7.59501105 5.14412592 17.98322352
4.90215584 5.88813954 18.89427515
3.75438808 6.32886899 16.81472253
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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 1344
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) : 0.4235792E+04 (-0.2385690E+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 = 46031.60452857
-Hartree energ DENC = -76146.43129679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95646937
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00592110
eigenvalues EBANDS = -1922.40324900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.79228966 eV
energy without entropy = 4235.78636856 energy(sigma->0) = 4235.79031596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.4662339E+04 (-0.4565363E+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 = 46031.60452857
-Hartree energ DENC = -76146.43129679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95646937
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02588364
eigenvalues EBANDS = -6584.76240589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.54690469 eV
energy without entropy = -426.57278833 energy(sigma->0) = -426.55553257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5153651E+03 (-0.5131056E+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 = 46031.60452857
-Hartree energ DENC = -76146.43129679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95646937
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01217351
eigenvalues EBANDS = -7100.11378374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.91199268 eV
energy without entropy = -941.92416619 energy(sigma->0) = -941.91605052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232358E+02 (-0.1227924E+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 = 46031.60452857
-Hartree energ DENC = -76146.43129679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95646937
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01217054
eigenvalues EBANDS = -7112.43736027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.23557217 eV
energy without entropy = -954.24774271 energy(sigma->0) = -954.23962902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3999157E+00 (-0.3993883E+00)
number of electron 560.0000325 magnetization
augmentation part 51.8936463 magnetization
Broyden mixing:
rms(total) = 0.80950E+01 rms(broyden)= 0.80894E+01
rms(prec ) = 0.84076E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -76146.43129679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95646937
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01215311
eigenvalues EBANDS = -7112.83725853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.63548787 eV
energy without entropy = -954.64764098 energy(sigma->0) = -954.63953891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079484E+03 (-0.4701009E+02)
number of electron 560.0000276 magnetization
augmentation part 42.2538369 magnetization
Broyden mixing:
rms(total) = 0.37416E+01 rms(broyden)= 0.37393E+01
rms(prec ) = 0.37746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -77460.66237693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.67301487
PAW double counting = 45742.04243096 -45345.36178542
entropy T*S EENTRO = 0.01159860
eigenvalues EBANDS = -5750.71168216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68710051 eV
energy without entropy = -846.69869911 energy(sigma->0) = -846.69096671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4420139E+00 (-0.1467826E+01)
number of electron 560.0000275 magnetization
augmentation part 41.5684063 magnetization
Broyden mixing:
rms(total) = 0.14550E+01 rms(broyden)= 0.14547E+01
rms(prec ) = 0.14835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.2740 1.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -77675.70482650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.69316980
PAW double counting = 65135.93465409 -64738.92008554
entropy T*S EENTRO = 0.01159746
eigenvalues EBANDS = -5546.58129549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24508662 eV
energy without entropy = -846.25668407 energy(sigma->0) = -846.24895244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3561736E+00 (-0.9750911E-01)
number of electron 560.0000275 magnetization
augmentation part 41.7852890 magnetization
Broyden mixing:
rms(total) = 0.59877E+00 rms(broyden)= 0.59875E+00
rms(prec ) = 0.61684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
1.0825 1.0825 2.4952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -77779.95832812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.56222694
PAW double counting = 74912.23924520 -74515.27110267
entropy T*S EENTRO = 0.01159772
eigenvalues EBANDS = -5445.79425163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88891300 eV
energy without entropy = -845.90051072 energy(sigma->0) = -845.89277891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7324912E-01 (-0.4285868E-01)
number of electron 560.0000275 magnetization
augmentation part 41.7088198 magnetization
Broyden mixing:
rms(total) = 0.86596E-01 rms(broyden)= 0.86553E-01
rms(prec ) = 0.99776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.5172 1.0353 1.0353 1.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -77915.49939495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48312027
PAW double counting = 82731.37384324 -82334.97592682
entropy T*S EENTRO = 0.01159756
eigenvalues EBANDS = -5315.53060275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81566388 eV
energy without entropy = -845.82726144 energy(sigma->0) = -845.81952973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5191622E-02 (-0.7158305E-02)
number of electron 560.0000275 magnetization
augmentation part 41.6661638 magnetization
Broyden mixing:
rms(total) = 0.57742E-01 rms(broyden)= 0.57710E-01
rms(prec ) = 0.68793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
2.5604 1.6406 1.0154 1.0154 0.7219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -77944.12357746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06599153
PAW double counting = 82315.12861874 -81918.69333550
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -5287.52146659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81047226 eV
energy without entropy = -845.82206972 energy(sigma->0) = -845.81433808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.6254747E-02 (-0.6935511E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6802495 magnetization
Broyden mixing:
rms(total) = 0.32313E-01 rms(broyden)= 0.32309E-01
rms(prec ) = 0.44367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
2.4901 2.2913 1.0364 1.0364 1.0284 1.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -77958.90128275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19281832
PAW double counting = 82117.24480002 -81720.72187686
entropy T*S EENTRO = 0.01159756
eigenvalues EBANDS = -5272.95197336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80421751 eV
energy without entropy = -845.81581507 energy(sigma->0) = -845.80808336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.6188852E-02 (-0.7986872E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6796681 magnetization
Broyden mixing:
rms(total) = 0.12848E-01 rms(broyden)= 0.12834E-01
rms(prec ) = 0.24211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
2.9312 2.5082 1.1489 1.1489 0.9260 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -77982.63576929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36111249
PAW double counting = 81773.82289954 -81377.22789203
entropy T*S EENTRO = 0.01159770
eigenvalues EBANDS = -5249.45167662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79802866 eV
energy without entropy = -845.80962636 energy(sigma->0) = -845.80189456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3433301E-03 (-0.5206706E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6856736 magnetization
Broyden mixing:
rms(total) = 0.14982E-01 rms(broyden)= 0.14975E-01
rms(prec ) = 0.20256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
3.1697 2.5361 1.1516 1.1516 1.1551 1.1551 0.8893 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -78000.16902620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44511435
PAW double counting = 81689.61295377 -81292.96681248
entropy T*S EENTRO = 0.01159781
eigenvalues EBANDS = -5232.05321214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79768533 eV
energy without entropy = -845.80928314 energy(sigma->0) = -845.80155126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3193563E-02 (-0.3580075E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6834826 magnetization
Broyden mixing:
rms(total) = 0.10668E-01 rms(broyden)= 0.10657E-01
rms(prec ) = 0.14026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6300
3.6043 2.4200 2.4200 1.1236 1.1236 0.9932 0.9932 0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -78011.65384992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48671064
PAW double counting = 81733.70720824 -81337.06089844
entropy T*S EENTRO = 0.01159786
eigenvalues EBANDS = -5220.61334683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80087889 eV
energy without entropy = -845.81247675 energy(sigma->0) = -845.80474484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.5331484E-02 (-0.1450289E-03)
number of electron 560.0000275 magnetization
augmentation part 41.6822207 magnetization
Broyden mixing:
rms(total) = 0.40313E-02 rms(broyden)= 0.40245E-02
rms(prec ) = 0.58181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7532
5.1467 2.7801 2.4787 1.0871 1.0871 1.0999 1.0999 0.9283 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -78023.74268851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52146483
PAW double counting = 81848.37524752 -81451.73617816
entropy T*S EENTRO = 0.01159801
eigenvalues EBANDS = -5208.55735363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80621037 eV
energy without entropy = -845.81780838 energy(sigma->0) = -845.81007638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2472425E-02 (-0.6207885E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6796626 magnetization
Broyden mixing:
rms(total) = 0.39651E-02 rms(broyden)= 0.39629E-02
rms(prec ) = 0.46160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7083
5.4929 2.7520 2.4794 1.0656 1.0656 0.9493 0.9493 1.0454 1.0454 0.9733
0.9733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -78028.85724087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53380065
PAW double counting = 81853.05288192 -81456.41972334
entropy T*S EENTRO = 0.01159807
eigenvalues EBANDS = -5203.45169880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80868280 eV
energy without entropy = -845.82028087 energy(sigma->0) = -845.81254882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1046360E-02 (-0.1588910E-04)
number of electron 560.0000275 magnetization
augmentation part 41.6805486 magnetization
Broyden mixing:
rms(total) = 0.23279E-02 rms(broyden)= 0.23268E-02
rms(prec ) = 0.28837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7694
5.9296 2.7368 2.4662 1.5142 1.5142 1.0995 1.0995 0.9162 0.9763 0.9763
1.0020 1.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -78029.56818502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52645110
PAW double counting = 81839.93270197 -81443.29783521
entropy T*S EENTRO = 0.01159807
eigenvalues EBANDS = -5202.73615963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80972916 eV
energy without entropy = -845.82132723 energy(sigma->0) = -845.81359518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.1080413E-02 (-0.4488993E-05)
number of electron 560.0000275 magnetization
augmentation part 41.6805530 magnetization
Broyden mixing:
rms(total) = 0.10860E-02 rms(broyden)= 0.10854E-02
rms(prec ) = 0.15139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
7.2215 3.2039 2.5333 2.3467 0.9680 0.9680 1.1631 1.1631 0.8827 1.0099
1.0099 1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -78030.27326074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52345576
PAW double counting = 81830.17530868 -81433.54212224
entropy T*S EENTRO = 0.01159807
eigenvalues EBANDS = -5202.02748866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81080957 eV
energy without entropy = -845.82240765 energy(sigma->0) = -845.81467560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.6415638E-03 (-0.3092247E-05)
number of electron 560.0000275 magnetization
augmentation part 41.6806967 magnetization
Broyden mixing:
rms(total) = 0.86866E-03 rms(broyden)= 0.86832E-03
rms(prec ) = 0.10228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8730
7.3905 3.2586 2.5063 2.4185 1.3191 1.3191 1.0010 1.0010 1.0536 1.0536
1.0561 1.0191 0.9128 0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -78030.78401038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51944989
PAW double counting = 81826.72344992 -81430.09140424
entropy T*S EENTRO = 0.01159809
eigenvalues EBANDS = -5201.51223397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81145114 eV
energy without entropy = -845.82304922 energy(sigma->0) = -845.81531717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.1374122E-03 (-0.2653865E-05)
number of electron 560.0000275 magnetization
augmentation part 41.6806065 magnetization
Broyden mixing:
rms(total) = 0.65797E-03 rms(broyden)= 0.65701E-03
rms(prec ) = 0.74932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
7.5517 3.3436 2.6016 2.4555 1.2208 1.2208 1.0635 1.0635 1.0902 1.0902
0.9455 0.9300 0.9300 0.9431 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -78030.79995285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52066958
PAW double counting = 81825.99596913 -81429.36346302
entropy T*S EENTRO = 0.01159810
eigenvalues EBANDS = -5201.49810905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81158855 eV
energy without entropy = -845.82318664 energy(sigma->0) = -845.81545458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5649192E-04 (-0.3976593E-06)
number of electron 560.0000275 magnetization
augmentation part 41.6807212 magnetization
Broyden mixing:
rms(total) = 0.39959E-03 rms(broyden)= 0.39948E-03
rms(prec ) = 0.47062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8734
7.7306 3.6994 2.6747 2.4747 1.5992 1.5992 1.1267 1.1267 0.9948 0.9948
1.0870 1.0870 1.0390 0.8725 0.9342 0.9342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -78030.78661359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51990622
PAW double counting = 81825.04218984 -81428.40905393
entropy T*S EENTRO = 0.01159809
eigenvalues EBANDS = -5201.51137123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81164504 eV
energy without entropy = -845.82324313 energy(sigma->0) = -845.81551107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5574214E-04 (-0.4332116E-06)
number of electron 560.0000275 magnetization
augmentation part 41.6807010 magnetization
Broyden mixing:
rms(total) = 0.21809E-03 rms(broyden)= 0.21780E-03
rms(prec ) = 0.25477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9031
8.1366 4.4638 2.8686 2.4952 1.7624 1.0477 1.0477 0.9856 0.9856 1.3202
1.3202 1.1834 1.0180 1.0180 0.9189 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -78030.78772666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52069036
PAW double counting = 81825.51415395 -81428.88053021
entropy T*S EENTRO = 0.01159809
eigenvalues EBANDS = -5201.51158589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81170078 eV
energy without entropy = -845.82329888 energy(sigma->0) = -845.81556681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1170088E-04 (-0.2333253E-06)
number of electron 560.0000275 magnetization
augmentation part 41.6806506 magnetization
Broyden mixing:
rms(total) = 0.24626E-03 rms(broyden)= 0.24617E-03
rms(prec ) = 0.26639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8853
8.1695 4.6450 2.8877 2.5179 1.9817 1.1517 1.1517 1.3628 1.3628 0.9947
0.9947 1.0590 1.0590 1.0341 1.0341 0.8778 0.8778 0.7738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -78030.79532691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52130208
PAW double counting = 81825.72402040 -81429.09030519
entropy T*S EENTRO = 0.01159810
eigenvalues EBANDS = -5201.50470052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81171248 eV
energy without entropy = -845.82331058 energy(sigma->0) = -845.81557851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2962079E-05 (-0.1004848E-06)
number of electron 560.0000275 magnetization
augmentation part 41.6806506 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.60452857
-Hartree energ DENC = -78030.79359110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52141110
PAW double counting = 81826.16459757 -81429.53089795
entropy T*S EENTRO = 0.01159810
eigenvalues EBANDS = -5201.50653272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81171545 eV
energy without entropy = -845.82331354 energy(sigma->0) = -845.81558148
--------------------------------------------------------------------------------------------------------
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 -90.1715 2 -90.2209 3 -89.9955 4 -89.9899 5 -89.9184
6 -90.2012 7 -90.2804 8 -90.0726 9 -90.1711 10 -90.1483
11 -89.9690 12 -90.2627 13 -90.1912 14 -90.1226 15 -90.3110
16 -90.2004 17 -90.9091 18 -90.0032 19 -90.1881 20 -90.1708
21 -90.2070 22 -90.1109 23 -90.1017 24 -90.3381 25 -89.9875
26 -90.3937 27 -90.1691 28 -91.0109 29 -90.5472 30 -90.3808
31 -90.3512 32 -75.5066 33 -76.1485 34 -76.1015 35 -75.7956
36 -76.5205 37 -75.9555 38 -76.0979 39 -75.8942 40 -76.0699
41 -76.0216 42 -76.0768 43 -75.5132 44 -76.0851 45 -76.0666
46 -76.0918 47 -76.4267 48 -75.5322 49 -75.8558 50 -76.0587
51 -76.1030 52 -76.5039 53 -76.0750 54 -76.1115 55 -76.0119
56 -76.0615 57 -76.1621 58 -76.0604 59 -76.1903 60 -76.0235
61 -75.9875 62 -76.2049 63 -75.5365 64 -76.3290 65 -76.0860
66 -76.6415 67 -76.5661 68 -76.2556 69 -76.0650 70 -76.3391
71 -76.0794 72 -76.1484 73 -76.0612 74 -76.3181 75 -76.1550
76 -76.3855 77 -76.1809 78 -75.9944 79 -75.5613 80 -75.9510
81 -76.0494 82 -76.2289 83 -76.5633 84 -76.0816 85 -76.1067
86 -76.6786 87 -76.0612 88 -76.3253 89 -76.0476 90 -76.2440
91 -76.0731 92 -75.7480 93 -76.0925 94 -76.6532 95 -75.8807
96 -76.1614 97 -75.9376 98 -76.1557 99 -75.9580 100 -74.9510
101 -75.9999 102 -38.9946 103 -40.7461 104 -39.0338 105 -40.7222
106 -39.0059 107 -40.7804 108 -39.0390 109 -40.7810 110 -40.1182
111 -40.0480 112 -40.2531 113 -40.0110 114 -40.0034 115 -39.4754
116 -40.2095 117 -39.6821
E-fermi : -1.4859 XC(G=0): -6.1318 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1150 2.00000
2 -21.7498 2.00000
3 -21.6553 2.00000
4 -21.5603 2.00000
5 -21.4673 2.00000
6 -21.4356 2.00000
7 -21.4133 2.00000
8 -21.3762 2.00000
9 -21.3684 2.00000
10 -21.3612 2.00000
11 -21.3580 2.00000
12 -21.2771 2.00000
13 -21.2102 2.00000
14 -21.1650 2.00000
15 -21.0384 2.00000
16 -20.9311 2.00000
17 -20.9036 2.00000
18 -20.8859 2.00000
19 -20.8731 2.00000
20 -20.8569 2.00000
21 -20.8526 2.00000
22 -20.8182 2.00000
23 -20.8025 2.00000
24 -20.6854 2.00000
25 -20.5313 2.00000
26 -20.4380 2.00000
27 -20.4175 2.00000
28 -20.4075 2.00000
29 -20.3746 2.00000
30 -20.3685 2.00000
31 -20.3607 2.00000
32 -20.3277 2.00000
33 -20.1785 2.00000
34 -20.1659 2.00000
35 -20.1428 2.00000
36 -20.1078 2.00000
37 -20.0797 2.00000
38 -20.0597 2.00000
39 -20.0153 2.00000
40 -19.9827 2.00000
41 -19.9327 2.00000
42 -19.9130 2.00000
43 -19.9017 2.00000
44 -19.8889 2.00000
45 -19.8492 2.00000
46 -19.8364 2.00000
47 -19.8123 2.00000
48 -19.8077 2.00000
49 -19.7976 2.00000
50 -19.7836 2.00000
51 -19.7793 2.00000
52 -19.7683 2.00000
53 -19.7629 2.00000
54 -19.7429 2.00000
55 -19.7394 2.00000
56 -19.7243 2.00000
57 -19.7071 2.00000
58 -19.7032 2.00000
59 -19.6998 2.00000
60 -19.6973 2.00000
61 -19.6806 2.00000
62 -19.6717 2.00000
63 -19.6521 2.00000
64 -19.6337 2.00000
65 -19.6076 2.00000
66 -19.5875 2.00000
67 -19.5822 2.00000
68 -19.4387 2.00000
69 -19.3074 2.00000
70 -19.0569 2.00000
71 -11.5915 2.00000
72 -11.1603 2.00000
73 -10.9446 2.00000
74 -10.9033 2.00000
75 -10.8499 2.00000
76 -10.7717 2.00000
77 -10.7642 2.00000
78 -10.7164 2.00000
79 -10.6361 2.00000
80 -10.6095 2.00000
81 -10.3271 2.00000
82 -10.0614 2.00000
83 -10.0360 2.00000
84 -10.0142 2.00000
85 -9.8531 2.00000
86 -9.7931 2.00000
87 -9.7553 2.00000
88 -9.7289 2.00000
89 -9.6926 2.00000
90 -9.6425 2.00000
91 -9.5079 2.00000
92 -9.4310 2.00000
93 -9.0545 2.00000
94 -8.9813 2.00000
95 -8.9692 2.00000
96 -8.8635 2.00000
97 -8.8499 2.00000
98 -8.7887 2.00000
99 -8.7412 2.00000
100 -8.6378 2.00000
101 -8.6329 2.00000
102 -8.5795 2.00000
103 -8.4849 2.00000
104 -8.2718 2.00000
105 -8.2089 2.00000
106 -8.1533 2.00000
107 -8.1093 2.00000
108 -8.0919 2.00000
109 -8.0852 2.00000
110 -8.0490 2.00000
111 -8.0439 2.00000
112 -7.9740 2.00000
113 -7.9505 2.00000
114 -7.9418 2.00000
115 -7.9008 2.00000
116 -7.8768 2.00000
117 -7.8682 2.00000
118 -7.8142 2.00000
119 -7.7984 2.00000
120 -7.7665 2.00000
121 -7.7213 2.00000
122 -7.6778 2.00000
123 -7.6600 2.00000
124 -7.6261 2.00000
125 -7.6189 2.00000
126 -7.5898 2.00000
127 -7.5512 2.00000
128 -7.5268 2.00000
129 -7.5055 2.00000
130 -7.4599 2.00000
131 -7.4275 2.00000
132 -7.4084 2.00000
133 -7.3908 2.00000
134 -7.3630 2.00000
135 -7.3349 2.00000
136 -7.2693 2.00000
137 -7.1876 2.00000
138 -6.9344 2.00000
139 -6.8577 2.00000
140 -6.7459 2.00000
141 -6.6499 2.00000
142 -6.2696 2.00000
143 -5.9804 2.00000
144 -5.8832 2.00000
145 -5.8005 2.00000
146 -5.7215 2.00000
147 -5.6978 2.00000
148 -5.5926 2.00000
149 -5.5130 2.00000
150 -5.4912 2.00000
151 -5.4602 2.00000
152 -5.4266 2.00000
153 -5.4080 2.00000
154 -5.3873 2.00000
155 -5.3769 2.00000
156 -5.3385 2.00000
157 -5.3297 2.00000
158 -5.2784 2.00000
159 -5.2554 2.00000
160 -5.2507 2.00000
161 -5.2153 2.00000
162 -5.1982 2.00000
163 -5.1712 2.00000
164 -5.1622 2.00000
165 -5.1492 2.00000
166 -5.0868 2.00000
167 -5.0527 2.00000
168 -5.0198 2.00000
169 -4.9831 2.00000
170 -4.9764 2.00000
171 -4.9409 2.00000
172 -4.9123 2.00000
173 -4.8909 2.00000
174 -4.8871 2.00000
175 -4.8361 2.00000
176 -4.8203 2.00000
177 -4.8053 2.00000
178 -4.7696 2.00000
179 -4.7596 2.00000
180 -4.7306 2.00000
181 -4.6972 2.00000
182 -4.6807 2.00000
183 -4.6530 2.00000
184 -4.6429 2.00000
185 -4.6083 2.00000
186 -4.5980 2.00000
187 -4.5915 2.00000
188 -4.5727 2.00000
189 -4.5363 2.00000
190 -4.5058 2.00000
191 -4.4907 2.00000
192 -4.4877 2.00000
193 -4.4758 2.00000
194 -4.4273 2.00000
195 -4.3960 2.00000
196 -4.3615 2.00000
197 -4.3490 2.00000
198 -4.3403 2.00000
199 -4.2805 2.00000
200 -4.2527 2.00000
201 -4.2421 2.00000
202 -4.2186 2.00000
203 -4.2008 2.00000
204 -4.1878 2.00000
205 -4.1862 2.00000
206 -4.1677 2.00000
207 -4.1502 2.00000
208 -4.1232 2.00000
209 -4.1140 2.00000
210 -4.0472 2.00000
211 -4.0366 2.00000
212 -3.9975 2.00000
213 -3.9818 2.00000
214 -3.9490 2.00000
215 -3.9445 2.00000
216 -3.9041 2.00000
217 -3.8988 2.00000
218 -3.8784 2.00000
219 -3.8495 2.00000
220 -3.8340 2.00000
221 -3.7958 2.00000
222 -3.7424 2.00000
223 -3.7186 2.00000
224 -3.6984 2.00000
225 -3.6829 2.00000
226 -3.6597 2.00000
227 -3.6468 2.00000
228 -3.6329 2.00000
229 -3.6122 2.00000
230 -3.5977 2.00000
231 -3.5640 2.00000
232 -3.5210 2.00000
233 -3.4995 2.00000
234 -3.4964 2.00000
235 -3.4676 2.00000
236 -3.4612 2.00000
237 -3.4470 2.00000
238 -3.4326 2.00000
239 -3.4160 2.00000
240 -3.3766 2.00000
241 -3.3578 2.00000
242 -3.3378 2.00000
243 -3.3114 2.00000
244 -3.2520 2.00000
245 -3.2388 2.00000
246 -3.2336 2.00000
247 -3.2146 2.00000
248 -3.1842 2.00000
249 -3.1636 2.00000
250 -3.1541 2.00000
251 -3.1222 2.00000
252 -3.1108 2.00000
253 -3.0858 2.00000
254 -3.0607 2.00000
255 -3.0478 2.00000
256 -3.0369 2.00000
257 -3.0180 2.00000
258 -3.0098 2.00000
259 -2.9720 2.00000
260 -2.9650 2.00000
261 -2.9412 2.00000
262 -2.9264 2.00000
263 -2.9054 2.00000
264 -2.8836 2.00000
265 -2.8195 2.00000
266 -2.8119 2.00000
267 -2.7724 2.00000
268 -2.7578 2.00000
269 -2.7479 2.00000
270 -2.6955 2.00000
271 -2.6564 2.00000
272 -2.6238 2.00000
273 -2.5922 2.00000
274 -2.5838 2.00000
275 -2.5604 2.00000
276 -2.5242 2.00000
277 -2.5165 2.00000
278 -2.4616 2.00000
279 -2.2630 2.00000
280 -1.6557 2.00305
281 2.7159 -0.00000
282 3.0752 -0.00000
283 3.6632 -0.00000
284 4.0598 0.00000
285 4.3420 0.00000
286 4.3670 0.00000
287 4.5186 0.00000
288 4.6553 0.00000
289 4.6880 0.00000
290 4.8745 0.00000
291 4.9813 0.00000
292 5.0615 0.00000
293 5.0835 0.00000
294 5.2364 0.00000
295 5.2647 0.00000
296 5.3582 0.00000
297 5.3849 0.00000
298 5.4104 0.00000
299 5.5189 0.00000
300 5.5591 0.00000
301 5.6304 0.00000
302 5.7192 0.00000
303 5.7921 0.00000
304 5.8526 0.00000
305 5.8876 0.00000
306 5.9620 0.00000
307 6.0267 0.00000
308 6.0943 0.00000
309 6.1323 0.00000
310 6.1976 0.00000
311 6.2031 0.00000
312 6.2455 0.00000
313 6.3414 0.00000
314 6.3639 0.00000
315 6.3862 0.00000
316 6.4337 0.00000
317 6.4660 0.00000
318 6.4963 0.00000
319 6.5234 0.00000
320 6.5420 0.00000
321 6.5967 0.00000
322 6.6041 0.00000
323 6.6214 0.00000
324 6.6629 0.00000
325 6.7040 0.00000
326 6.7143 0.00000
327 6.7644 0.00000
328 6.7705 0.00000
329 6.8167 0.00000
330 6.8406 0.00000
331 6.8761 0.00000
332 6.8991 0.00000
333 6.9416 0.00000
334 6.9535 0.00000
335 7.0039 0.00000
336 7.0331 0.00000
337 7.0658 0.00000
338 7.0877 0.00000
339 7.1322 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0945 2.00000
2 -21.7172 2.00000
3 -21.6526 2.00000
4 -21.5966 2.00000
5 -21.5132 2.00000
6 -21.4806 2.00000
7 -21.4219 2.00000
8 -21.3332 2.00000
9 -21.3249 2.00000
10 -21.3122 2.00000
11 -21.2934 2.00000
12 -21.2570 2.00000
13 -21.2500 2.00000
14 -21.2086 2.00000
15 -21.1542 2.00000
16 -21.1407 2.00000
17 -20.9831 2.00000
18 -20.9414 2.00000
19 -20.8484 2.00000
20 -20.8107 2.00000
21 -20.7759 2.00000
22 -20.6915 2.00000
23 -20.6526 2.00000
24 -20.5815 2.00000
25 -20.5712 2.00000
26 -20.5001 2.00000
27 -20.4899 2.00000
28 -20.4355 2.00000
29 -20.3847 2.00000
30 -20.3330 2.00000
31 -20.2583 2.00000
32 -20.2246 2.00000
33 -20.2230 2.00000
34 -20.1808 2.00000
35 -20.1402 2.00000
36 -20.0984 2.00000
37 -20.0594 2.00000
38 -20.0469 2.00000
39 -19.9859 2.00000
40 -19.9624 2.00000
41 -19.9406 2.00000
42 -19.9277 2.00000
43 -19.9019 2.00000
44 -19.8818 2.00000
45 -19.8744 2.00000
46 -19.8352 2.00000
47 -19.8247 2.00000
48 -19.8135 2.00000
49 -19.8019 2.00000
50 -19.7922 2.00000
51 -19.7852 2.00000
52 -19.7778 2.00000
53 -19.7683 2.00000
54 -19.7563 2.00000
55 -19.7425 2.00000
56 -19.7390 2.00000
57 -19.7295 2.00000
58 -19.7120 2.00000
59 -19.7089 2.00000
60 -19.7036 2.00000
61 -19.6914 2.00000
62 -19.6868 2.00000
63 -19.6662 2.00000
64 -19.6252 2.00000
65 -19.6050 2.00000
66 -19.5859 2.00000
67 -19.5836 2.00000
68 -19.4406 2.00000
69 -19.3068 2.00000
70 -19.0572 2.00000
71 -11.3580 2.00000
72 -11.2781 2.00000
73 -11.0146 2.00000
74 -10.9809 2.00000
75 -10.8413 2.00000
76 -10.7294 2.00000
77 -10.5982 2.00000
78 -10.5862 2.00000
79 -10.5772 2.00000
80 -10.4691 2.00000
81 -10.4408 2.00000
82 -10.4142 2.00000
83 -10.3833 2.00000
84 -10.1530 2.00000
85 -10.0136 2.00000
86 -9.8252 2.00000
87 -9.7999 2.00000
88 -9.5790 2.00000
89 -9.5122 2.00000
90 -9.2307 2.00000
91 -9.2048 2.00000
92 -9.1051 2.00000
93 -9.0944 2.00000
94 -9.0692 2.00000
95 -9.0255 2.00000
96 -9.0147 2.00000
97 -8.9917 2.00000
98 -8.9067 2.00000
99 -8.8288 2.00000
100 -8.7694 2.00000
101 -8.7178 2.00000
102 -8.5334 2.00000
103 -8.3773 2.00000
104 -8.3061 2.00000
105 -8.2761 2.00000
106 -8.1497 2.00000
107 -8.1049 2.00000
108 -8.0845 2.00000
109 -8.0644 2.00000
110 -8.0484 2.00000
111 -8.0053 2.00000
112 -7.9814 2.00000
113 -7.9353 2.00000
114 -7.9190 2.00000
115 -7.8932 2.00000
116 -7.8836 2.00000
117 -7.8408 2.00000
118 -7.8178 2.00000
119 -7.7743 2.00000
120 -7.7479 2.00000
121 -7.6864 2.00000
122 -7.6595 2.00000
123 -7.6560 2.00000
124 -7.6145 2.00000
125 -7.6087 2.00000
126 -7.5695 2.00000
127 -7.5565 2.00000
128 -7.5414 2.00000
129 -7.4872 2.00000
130 -7.4745 2.00000
131 -7.4405 2.00000
132 -7.4201 2.00000
133 -7.4106 2.00000
134 -7.3922 2.00000
135 -7.3399 2.00000
136 -7.3267 2.00000
137 -7.2776 2.00000
138 -6.9270 2.00000
139 -6.8154 2.00000
140 -6.7269 2.00000
141 -6.6383 2.00000
142 -6.3151 2.00000
143 -5.9693 2.00000
144 -5.8153 2.00000
145 -5.7770 2.00000
146 -5.7505 2.00000
147 -5.7244 2.00000
148 -5.5768 2.00000
149 -5.5582 2.00000
150 -5.5007 2.00000
151 -5.4542 2.00000
152 -5.4444 2.00000
153 -5.4214 2.00000
154 -5.3897 2.00000
155 -5.3330 2.00000
156 -5.3073 2.00000
157 -5.2842 2.00000
158 -5.2583 2.00000
159 -5.2427 2.00000
160 -5.2214 2.00000
161 -5.1975 2.00000
162 -5.1614 2.00000
163 -5.1573 2.00000
164 -5.1224 2.00000
165 -5.1052 2.00000
166 -5.0862 2.00000
167 -5.0727 2.00000
168 -5.0355 2.00000
169 -5.0133 2.00000
170 -4.9925 2.00000
171 -4.9846 2.00000
172 -4.9671 2.00000
173 -4.9375 2.00000
174 -4.9193 2.00000
175 -4.8864 2.00000
176 -4.8526 2.00000
177 -4.8045 2.00000
178 -4.7895 2.00000
179 -4.7615 2.00000
180 -4.7303 2.00000
181 -4.7250 2.00000
182 -4.6729 2.00000
183 -4.6544 2.00000
184 -4.6482 2.00000
185 -4.6234 2.00000
186 -4.6092 2.00000
187 -4.5677 2.00000
188 -4.5446 2.00000
189 -4.5241 2.00000
190 -4.5079 2.00000
191 -4.4813 2.00000
192 -4.4680 2.00000
193 -4.4337 2.00000
194 -4.4083 2.00000
195 -4.3617 2.00000
196 -4.3343 2.00000
197 -4.3244 2.00000
198 -4.3116 2.00000
199 -4.2761 2.00000
200 -4.2512 2.00000
201 -4.2174 2.00000
202 -4.1902 2.00000
203 -4.1765 2.00000
204 -4.1667 2.00000
205 -4.1527 2.00000
206 -4.1415 2.00000
207 -4.1160 2.00000
208 -4.0931 2.00000
209 -4.0648 2.00000
210 -4.0416 2.00000
211 -4.0307 2.00000
212 -4.0181 2.00000
213 -4.0077 2.00000
214 -3.9854 2.00000
215 -3.9509 2.00000
216 -3.9296 2.00000
217 -3.8931 2.00000
218 -3.8673 2.00000
219 -3.8558 2.00000
220 -3.8422 2.00000
221 -3.8200 2.00000
222 -3.7995 2.00000
223 -3.7787 2.00000
224 -3.7541 2.00000
225 -3.7156 2.00000
226 -3.6930 2.00000
227 -3.6639 2.00000
228 -3.6426 2.00000
229 -3.6315 2.00000
230 -3.6174 2.00000
231 -3.5975 2.00000
232 -3.5528 2.00000
233 -3.5351 2.00000
234 -3.5175 2.00000
235 -3.4955 2.00000
236 -3.4694 2.00000
237 -3.4546 2.00000
238 -3.4301 2.00000
239 -3.4126 2.00000
240 -3.3490 2.00000
241 -3.3373 2.00000
242 -3.3110 2.00000
243 -3.2549 2.00000
244 -3.2390 2.00000
245 -3.2281 2.00000
246 -3.1978 2.00000
247 -3.1852 2.00000
248 -3.1796 2.00000
249 -3.1495 2.00000
250 -3.1382 2.00000
251 -3.1167 2.00000
252 -3.0985 2.00000
253 -3.0867 2.00000
254 -3.0593 2.00000
255 -3.0555 2.00000
256 -3.0272 2.00000
257 -3.0095 2.00000
258 -2.9998 2.00000
259 -2.9898 2.00000
260 -2.9448 2.00000
261 -2.9411 2.00000
262 -2.9065 2.00000
263 -2.8803 2.00000
264 -2.8727 2.00000
265 -2.8224 2.00000
266 -2.8095 2.00000
267 -2.7976 2.00000
268 -2.7597 2.00000
269 -2.7118 2.00000
270 -2.6878 2.00000
271 -2.6738 2.00000
272 -2.6535 2.00000
273 -2.6107 2.00000
274 -2.5822 2.00000
275 -2.5634 2.00000
276 -2.5595 2.00000
277 -2.5386 2.00000
278 -2.5071 2.00000
279 -2.2681 2.00000
280 -1.6531 1.99721
281 3.0313 -0.00000
282 3.4944 -0.00000
283 3.5811 -0.00000
284 3.7263 -0.00000
285 4.0753 0.00000
286 4.2085 0.00000
287 4.5405 0.00000
288 4.6311 0.00000
289 4.6904 0.00000
290 4.7719 0.00000
291 4.8512 0.00000
292 4.8966 0.00000
293 5.0628 0.00000
294 5.1178 0.00000
295 5.2557 0.00000
296 5.3642 0.00000
297 5.4123 0.00000
298 5.5469 0.00000
299 5.5905 0.00000
300 5.6156 0.00000
301 5.7524 0.00000
302 5.7597 0.00000
303 5.8268 0.00000
304 5.8739 0.00000
305 5.9298 0.00000
306 5.9840 0.00000
307 6.0603 0.00000
308 6.1054 0.00000
309 6.1214 0.00000
310 6.1721 0.00000
311 6.2240 0.00000
312 6.2465 0.00000
313 6.2986 0.00000
314 6.3654 0.00000
315 6.3919 0.00000
316 6.4453 0.00000
317 6.4848 0.00000
318 6.5120 0.00000
319 6.5359 0.00000
320 6.5641 0.00000
321 6.6179 0.00000
322 6.6410 0.00000
323 6.6533 0.00000
324 6.7131 0.00000
325 6.7424 0.00000
326 6.8035 0.00000
327 6.8095 0.00000
328 6.8175 0.00000
329 6.8454 0.00000
330 6.8649 0.00000
331 6.8805 0.00000
332 6.9173 0.00000
333 6.9289 0.00000
334 6.9420 0.00000
335 6.9641 0.00000
336 7.0096 0.00000
337 7.0334 0.00000
338 7.0601 0.00000
339 7.0871 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1013 2.00000
2 -21.6929 2.00000
3 -21.6315 2.00000
4 -21.6042 2.00000
5 -21.5338 2.00000
6 -21.4705 2.00000
7 -21.4351 2.00000
8 -21.3279 2.00000
9 -21.2967 2.00000
10 -21.2870 2.00000
11 -21.2803 2.00000
12 -21.2570 2.00000
13 -21.2382 2.00000
14 -21.2302 2.00000
15 -21.2104 2.00000
16 -21.1767 2.00000
17 -21.0516 2.00000
18 -20.9440 2.00000
19 -20.8763 2.00000
20 -20.7990 2.00000
21 -20.6934 2.00000
22 -20.6535 2.00000
23 -20.5851 2.00000
24 -20.5564 2.00000
25 -20.5359 2.00000
26 -20.5194 2.00000
27 -20.4929 2.00000
28 -20.4879 2.00000
29 -20.4049 2.00000
30 -20.3552 2.00000
31 -20.2814 2.00000
32 -20.2657 2.00000
33 -20.2508 2.00000
34 -20.2167 2.00000
35 -20.1129 2.00000
36 -20.0669 2.00000
37 -20.0631 2.00000
38 -20.0053 2.00000
39 -19.9935 2.00000
40 -19.9734 2.00000
41 -19.9284 2.00000
42 -19.9109 2.00000
43 -19.9000 2.00000
44 -19.8731 2.00000
45 -19.8640 2.00000
46 -19.8291 2.00000
47 -19.8233 2.00000
48 -19.8095 2.00000
49 -19.8037 2.00000
50 -19.7878 2.00000
51 -19.7822 2.00000
52 -19.7688 2.00000
53 -19.7643 2.00000
54 -19.7481 2.00000
55 -19.7398 2.00000
56 -19.7345 2.00000
57 -19.7151 2.00000
58 -19.6987 2.00000
59 -19.6957 2.00000
60 -19.6892 2.00000
61 -19.6780 2.00000
62 -19.6713 2.00000
63 -19.6709 2.00000
64 -19.6612 2.00000
65 -19.6454 2.00000
66 -19.6321 2.00000
67 -19.6185 2.00000
68 -19.4385 2.00000
69 -19.2993 2.00000
70 -19.0568 2.00000
71 -11.3795 2.00000
72 -11.3208 2.00000
73 -11.0711 2.00000
74 -10.9968 2.00000
75 -10.8154 2.00000
76 -10.6447 2.00000
77 -10.5407 2.00000
78 -10.5065 2.00000
79 -10.4845 2.00000
80 -10.4499 2.00000
81 -10.4341 2.00000
82 -10.3964 2.00000
83 -10.3551 2.00000
84 -10.3398 2.00000
85 -9.9817 2.00000
86 -9.9580 2.00000
87 -9.8976 2.00000
88 -9.6120 2.00000
89 -9.3703 2.00000
90 -9.2141 2.00000
91 -9.1579 2.00000
92 -9.1238 2.00000
93 -9.1042 2.00000
94 -9.0753 2.00000
95 -9.0627 2.00000
96 -9.0228 2.00000
97 -8.9577 2.00000
98 -8.8476 2.00000
99 -8.7524 2.00000
100 -8.6491 2.00000
101 -8.5212 2.00000
102 -8.5113 2.00000
103 -8.4742 2.00000
104 -8.4460 2.00000
105 -8.3328 2.00000
106 -8.3011 2.00000
107 -8.2212 2.00000
108 -8.1733 2.00000
109 -8.1298 2.00000
110 -8.0607 2.00000
111 -8.0217 2.00000
112 -7.9996 2.00000
113 -7.9210 2.00000
114 -7.8975 2.00000
115 -7.8733 2.00000
116 -7.8443 2.00000
117 -7.8293 2.00000
118 -7.7687 2.00000
119 -7.7593 2.00000
120 -7.7199 2.00000
121 -7.6999 2.00000
122 -7.6879 2.00000
123 -7.6489 2.00000
124 -7.6079 2.00000
125 -7.5993 2.00000
126 -7.5824 2.00000
127 -7.5602 2.00000
128 -7.5266 2.00000
129 -7.5167 2.00000
130 -7.4838 2.00000
131 -7.4782 2.00000
132 -7.4404 2.00000
133 -7.4099 2.00000
134 -7.3730 2.00000
135 -7.3575 2.00000
136 -7.3367 2.00000
137 -7.1946 2.00000
138 -6.9272 2.00000
139 -6.8235 2.00000
140 -6.7470 2.00000
141 -6.6512 2.00000
142 -6.2616 2.00000
143 -5.9621 2.00000
144 -5.8699 2.00000
145 -5.7067 2.00000
146 -5.6345 2.00000
147 -5.5688 2.00000
148 -5.5665 2.00000
149 -5.5407 2.00000
150 -5.5008 2.00000
151 -5.4670 2.00000
152 -5.4405 2.00000
153 -5.4072 2.00000
154 -5.4059 2.00000
155 -5.3759 2.00000
156 -5.3561 2.00000
157 -5.3420 2.00000
158 -5.2853 2.00000
159 -5.2592 2.00000
160 -5.2186 2.00000
161 -5.1930 2.00000
162 -5.1603 2.00000
163 -5.1117 2.00000
164 -5.1096 2.00000
165 -5.0942 2.00000
166 -5.0804 2.00000
167 -5.0554 2.00000
168 -5.0179 2.00000
169 -5.0025 2.00000
170 -4.9810 2.00000
171 -4.9595 2.00000
172 -4.9470 2.00000
173 -4.9191 2.00000
174 -4.8755 2.00000
175 -4.8609 2.00000
176 -4.8240 2.00000
177 -4.8043 2.00000
178 -4.7855 2.00000
179 -4.7703 2.00000
180 -4.7557 2.00000
181 -4.7439 2.00000
182 -4.6996 2.00000
183 -4.6932 2.00000
184 -4.6771 2.00000
185 -4.6578 2.00000
186 -4.6341 2.00000
187 -4.6050 2.00000
188 -4.5923 2.00000
189 -4.5577 2.00000
190 -4.5215 2.00000
191 -4.4917 2.00000
192 -4.4694 2.00000
193 -4.4605 2.00000
194 -4.4433 2.00000
195 -4.4100 2.00000
196 -4.3777 2.00000
197 -4.3711 2.00000
198 -4.3449 2.00000
199 -4.2517 2.00000
200 -4.2264 2.00000
201 -4.2080 2.00000
202 -4.1902 2.00000
203 -4.1812 2.00000
204 -4.1674 2.00000
205 -4.1245 2.00000
206 -4.1074 2.00000
207 -4.1045 2.00000
208 -4.0665 2.00000
209 -4.0611 2.00000
210 -4.0231 2.00000
211 -4.0136 2.00000
212 -3.9937 2.00000
213 -3.9771 2.00000
214 -3.9643 2.00000
215 -3.9316 2.00000
216 -3.9033 2.00000
217 -3.8917 2.00000
218 -3.8801 2.00000
219 -3.8599 2.00000
220 -3.8515 2.00000
221 -3.8379 2.00000
222 -3.7938 2.00000
223 -3.7561 2.00000
224 -3.7355 2.00000
225 -3.7258 2.00000
226 -3.7061 2.00000
227 -3.6680 2.00000
228 -3.6456 2.00000
229 -3.6227 2.00000
230 -3.5978 2.00000
231 -3.5652 2.00000
232 -3.5410 2.00000
233 -3.5243 2.00000
234 -3.5090 2.00000
235 -3.4978 2.00000
236 -3.4627 2.00000
237 -3.4205 2.00000
238 -3.4088 2.00000
239 -3.3992 2.00000
240 -3.3455 2.00000
241 -3.3003 2.00000
242 -3.2769 2.00000
243 -3.2658 2.00000
244 -3.2592 2.00000
245 -3.2428 2.00000
246 -3.2221 2.00000
247 -3.2055 2.00000
248 -3.1920 2.00000
249 -3.1771 2.00000
250 -3.1648 2.00000
251 -3.1316 2.00000
252 -3.1249 2.00000
253 -3.0998 2.00000
254 -3.0777 2.00000
255 -3.0591 2.00000
256 -3.0334 2.00000
257 -3.0214 2.00000
258 -2.9920 2.00000
259 -2.9787 2.00000
260 -2.9526 2.00000
261 -2.9398 2.00000
262 -2.9306 2.00000
263 -2.8930 2.00000
264 -2.8747 2.00000
265 -2.8615 2.00000
266 -2.8178 2.00000
267 -2.7970 2.00000
268 -2.7532 2.00000
269 -2.7081 2.00000
270 -2.6823 2.00000
271 -2.6665 2.00000
272 -2.6622 2.00000
273 -2.6121 2.00000
274 -2.5948 2.00000
275 -2.5800 2.00000
276 -2.5252 2.00000
277 -2.5073 2.00000
278 -2.4813 2.00000
279 -2.2879 2.00000
280 -1.6557 2.00295
281 3.2141 -0.00000
282 3.3989 -0.00000
283 3.5561 -0.00000
284 3.5854 -0.00000
285 4.1133 0.00000
286 4.1955 0.00000
287 4.4499 0.00000
288 4.6427 0.00000
289 4.6457 0.00000
290 4.6849 0.00000
291 4.8557 0.00000
292 4.9868 0.00000
293 5.0444 0.00000
294 5.1783 0.00000
295 5.3301 0.00000
296 5.3742 0.00000
297 5.5134 0.00000
298 5.5609 0.00000
299 5.6081 0.00000
300 5.6546 0.00000
301 5.7014 0.00000
302 5.7388 0.00000
303 5.7728 0.00000
304 5.8408 0.00000
305 5.8626 0.00000
306 5.9392 0.00000
307 6.0440 0.00000
308 6.1192 0.00000
309 6.1574 0.00000
310 6.1905 0.00000
311 6.2181 0.00000
312 6.2793 0.00000
313 6.3488 0.00000
314 6.4066 0.00000
315 6.4276 0.00000
316 6.4396 0.00000
317 6.4571 0.00000
318 6.4901 0.00000
319 6.5193 0.00000
320 6.5515 0.00000
321 6.5849 0.00000
322 6.6194 0.00000
323 6.6419 0.00000
324 6.6641 0.00000
325 6.6766 0.00000
326 6.7499 0.00000
327 6.7853 0.00000
328 6.8367 0.00000
329 6.8389 0.00000
330 6.8628 0.00000
331 6.8937 0.00000
332 6.9363 0.00000
333 6.9453 0.00000
334 6.9716 0.00000
335 7.0303 0.00000
336 7.0661 0.00000
337 7.1041 0.00000
338 7.1111 0.00000
339 7.1452 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.0837 2.00000
2 -21.6455 2.00000
3 -21.6000 2.00000
4 -21.5413 2.00000
5 -21.5249 2.00000
6 -21.4953 2.00000
7 -21.4782 2.00000
8 -21.4315 2.00000
9 -21.4172 2.00000
10 -21.4070 2.00000
11 -21.3122 2.00000
12 -21.2833 2.00000
13 -21.2171 2.00000
14 -21.1880 2.00000
15 -21.1179 2.00000
16 -21.0773 2.00000
17 -20.9845 2.00000
18 -20.9359 2.00000
19 -20.8888 2.00000
20 -20.7941 2.00000
21 -20.7788 2.00000
22 -20.7244 2.00000
23 -20.6637 2.00000
24 -20.5796 2.00000
25 -20.5389 2.00000
26 -20.5268 2.00000
27 -20.4139 2.00000
28 -20.3718 2.00000
29 -20.3480 2.00000
30 -20.3180 2.00000
31 -20.2659 2.00000
32 -20.2321 2.00000
33 -20.1416 2.00000
34 -20.1179 2.00000
35 -20.0901 2.00000
36 -20.0868 2.00000
37 -20.0691 2.00000
38 -20.0616 2.00000
39 -20.0115 2.00000
40 -20.0064 2.00000
41 -19.9719 2.00000
42 -19.9432 2.00000
43 -19.9002 2.00000
44 -19.8881 2.00000
45 -19.8754 2.00000
46 -19.8416 2.00000
47 -19.8210 2.00000
48 -19.8081 2.00000
49 -19.8028 2.00000
50 -19.7872 2.00000
51 -19.7775 2.00000
52 -19.7741 2.00000
53 -19.7681 2.00000
54 -19.7514 2.00000
55 -19.7430 2.00000
56 -19.7349 2.00000
57 -19.7274 2.00000
58 -19.7220 2.00000
59 -19.7166 2.00000
60 -19.7036 2.00000
61 -19.6850 2.00000
62 -19.6804 2.00000
63 -19.6686 2.00000
64 -19.6601 2.00000
65 -19.6411 2.00000
66 -19.6305 2.00000
67 -19.6187 2.00000
68 -19.4403 2.00000
69 -19.2984 2.00000
70 -19.0570 2.00000
71 -11.1811 2.00000
72 -11.0924 2.00000
73 -11.0380 2.00000
74 -11.0031 2.00000
75 -10.9323 2.00000
76 -10.8580 2.00000
77 -10.7452 2.00000
78 -10.6743 2.00000
79 -10.5777 2.00000
80 -10.5281 2.00000
81 -10.4700 2.00000
82 -10.3342 2.00000
83 -10.2248 2.00000
84 -10.1900 2.00000
85 -10.0059 2.00000
86 -9.8226 2.00000
87 -9.7173 2.00000
88 -9.5931 2.00000
89 -9.5026 2.00000
90 -9.3755 2.00000
91 -9.2982 2.00000
92 -9.1599 2.00000
93 -9.1080 2.00000
94 -9.0120 2.00000
95 -8.9890 2.00000
96 -8.9031 2.00000
97 -8.8473 2.00000
98 -8.7743 2.00000
99 -8.6714 2.00000
100 -8.6599 2.00000
101 -8.6197 2.00000
102 -8.5216 2.00000
103 -8.5031 2.00000
104 -8.4809 2.00000
105 -8.3906 2.00000
106 -8.3583 2.00000
107 -8.2684 2.00000
108 -8.2133 2.00000
109 -8.1176 2.00000
110 -8.0543 2.00000
111 -7.9786 2.00000
112 -7.9708 2.00000
113 -7.9567 2.00000
114 -7.8741 2.00000
115 -7.8315 2.00000
116 -7.8098 2.00000
117 -7.7925 2.00000
118 -7.7541 2.00000
119 -7.7346 2.00000
120 -7.7238 2.00000
121 -7.7009 2.00000
122 -7.6785 2.00000
123 -7.6598 2.00000
124 -7.6227 2.00000
125 -7.6147 2.00000
126 -7.5891 2.00000
127 -7.5619 2.00000
128 -7.5509 2.00000
129 -7.5190 2.00000
130 -7.4875 2.00000
131 -7.4611 2.00000
132 -7.4482 2.00000
133 -7.3994 2.00000
134 -7.3813 2.00000
135 -7.3744 2.00000
136 -7.3571 2.00000
137 -7.2835 2.00000
138 -6.9327 2.00000
139 -6.7617 2.00000
140 -6.7501 2.00000
141 -6.6372 2.00000
142 -6.3110 2.00000
143 -5.9820 2.00000
144 -5.7723 2.00000
145 -5.7132 2.00000
146 -5.6258 2.00000
147 -5.6183 2.00000
148 -5.5529 2.00000
149 -5.5474 2.00000
150 -5.4928 2.00000
151 -5.4429 2.00000
152 -5.4342 2.00000
153 -5.3852 2.00000
154 -5.3710 2.00000
155 -5.3451 2.00000
156 -5.3411 2.00000
157 -5.3211 2.00000
158 -5.2687 2.00000
159 -5.2417 2.00000
160 -5.2111 2.00000
161 -5.1960 2.00000
162 -5.1756 2.00000
163 -5.1653 2.00000
164 -5.1298 2.00000
165 -5.1236 2.00000
166 -5.0990 2.00000
167 -5.0721 2.00000
168 -5.0524 2.00000
169 -5.0450 2.00000
170 -4.9996 2.00000
171 -4.9758 2.00000
172 -4.9292 2.00000
173 -4.9072 2.00000
174 -4.8797 2.00000
175 -4.8423 2.00000
176 -4.8083 2.00000
177 -4.8036 2.00000
178 -4.7907 2.00000
179 -4.7748 2.00000
180 -4.7688 2.00000
181 -4.7213 2.00000
182 -4.7158 2.00000
183 -4.7042 2.00000
184 -4.6826 2.00000
185 -4.6722 2.00000
186 -4.6397 2.00000
187 -4.6021 2.00000
188 -4.5932 2.00000
189 -4.5497 2.00000
190 -4.5256 2.00000
191 -4.4980 2.00000
192 -4.4889 2.00000
193 -4.4659 2.00000
194 -4.4187 2.00000
195 -4.3818 2.00000
196 -4.3156 2.00000
197 -4.3041 2.00000
198 -4.2669 2.00000
199 -4.2436 2.00000
200 -4.2371 2.00000
201 -4.2009 2.00000
202 -4.1781 2.00000
203 -4.1702 2.00000
204 -4.1504 2.00000
205 -4.1115 2.00000
206 -4.0949 2.00000
207 -4.0862 2.00000
208 -4.0701 2.00000
209 -4.0497 2.00000
210 -4.0115 2.00000
211 -4.0008 2.00000
212 -3.9909 2.00000
213 -3.9552 2.00000
214 -3.9436 2.00000
215 -3.9288 2.00000
216 -3.9114 2.00000
217 -3.8951 2.00000
218 -3.8788 2.00000
219 -3.8626 2.00000
220 -3.8356 2.00000
221 -3.8297 2.00000
222 -3.8172 2.00000
223 -3.7806 2.00000
224 -3.7692 2.00000
225 -3.7552 2.00000
226 -3.7444 2.00000
227 -3.7181 2.00000
228 -3.6708 2.00000
229 -3.6673 2.00000
230 -3.6515 2.00000
231 -3.6161 2.00000
232 -3.5915 2.00000
233 -3.5633 2.00000
234 -3.5163 2.00000
235 -3.4947 2.00000
236 -3.4573 2.00000
237 -3.4513 2.00000
238 -3.4091 2.00000
239 -3.3644 2.00000
240 -3.3494 2.00000
241 -3.3361 2.00000
242 -3.3340 2.00000
243 -3.2886 2.00000
244 -3.2458 2.00000
245 -3.2239 2.00000
246 -3.2116 2.00000
247 -3.1726 2.00000
248 -3.1688 2.00000
249 -3.1325 2.00000
250 -3.1136 2.00000
251 -3.0839 2.00000
252 -3.0791 2.00000
253 -3.0613 2.00000
254 -3.0448 2.00000
255 -3.0320 2.00000
256 -3.0247 2.00000
257 -3.0144 2.00000
258 -2.9849 2.00000
259 -2.9729 2.00000
260 -2.9630 2.00000
261 -2.9553 2.00000
262 -2.9301 2.00000
263 -2.8967 2.00000
264 -2.8799 2.00000
265 -2.8184 2.00000
266 -2.8101 2.00000
267 -2.8036 2.00000
268 -2.7698 2.00000
269 -2.7589 2.00000
270 -2.6941 2.00000
271 -2.6512 2.00000
272 -2.6188 2.00000
273 -2.6152 2.00000
274 -2.6033 2.00000
275 -2.5810 2.00000
276 -2.5715 2.00000
277 -2.5613 2.00000
278 -2.5365 2.00000
279 -2.2917 2.00000
280 -1.6529 1.99679
281 3.4346 -0.00000
282 3.7285 -0.00000
283 3.8938 0.00000
284 3.9564 0.00000
285 3.9935 0.00000
286 4.0177 0.00000
287 4.0568 0.00000
288 4.2852 0.00000
289 4.5390 0.00000
290 4.5998 0.00000
291 4.7067 0.00000
292 4.7351 0.00000
293 4.9841 0.00000
294 5.0848 0.00000
295 5.2131 0.00000
296 5.2482 0.00000
297 5.3092 0.00000
298 5.3701 0.00000
299 5.4685 0.00000
300 5.5431 0.00000
301 5.6428 0.00000
302 5.7586 0.00000
303 5.8820 0.00000
304 5.9769 0.00000
305 6.0370 0.00000
306 6.1413 0.00000
307 6.1593 0.00000
308 6.2228 0.00000
309 6.2663 0.00000
310 6.2941 0.00000
311 6.3819 0.00000
312 6.4061 0.00000
313 6.4130 0.00000
314 6.4265 0.00000
315 6.4598 0.00000
316 6.5075 0.00000
317 6.5419 0.00000
318 6.5901 0.00000
319 6.6081 0.00000
320 6.6208 0.00000
321 6.6768 0.00000
322 6.6912 0.00000
323 6.7005 0.00000
324 6.7599 0.00000
325 6.7985 0.00000
326 6.8079 0.00000
327 6.8440 0.00000
328 6.8580 0.00000
329 6.8810 0.00000
330 6.9023 0.00000
331 6.9317 0.00000
332 6.9627 0.00000
333 6.9661 0.00000
334 6.9808 0.00000
335 6.9967 0.00000
336 7.0258 0.00000
337 7.0580 0.00000
338 7.1062 0.00000
339 7.1380 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 -0.002 -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 -0.002 -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
13.355 -7.077 0.198 0.007 0.074 -0.081 -0.005 -0.032
-7.077 3.881 -0.116 -0.003 -0.041 0.046 0.002 0.019
0.198 -0.116 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.007 -0.003 0.059 6.440 0.020 -0.015 -2.147 -0.009
0.074 -0.041 -0.118 0.020 5.975 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.018
-0.005 0.002 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.032 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 57494.10036 57415.79017-68878.47456 -41.78955 348.86686 -120.69009
Hartree 67572.78522 67202.29098-56744.26269 11.00414 343.33631 -29.94170
E(xc) -2610.36726 -2608.82398 -2609.81023 0.71921 -0.13165 -0.21936
Local ************************117735.96025 52.12679 -698.39648 109.62232
n-local -804.97912 -796.99673 -783.07066 -10.28082 -1.26568 -4.18140
augment 337.04197 331.97836 329.06644 -0.07877 0.50678 2.93913
Kinetic 10551.58211 10469.91917 10420.67818 -2.95001 6.17334 43.51390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7146251 -28.2235248 -46.3160831 8.7509800 -0.9105240 1.0427880
in kB -14.1992938 -20.3277577 -33.3587715 6.3028202 -0.6557973 0.7510594
external PRESSURE = -22.6286077 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
-----------------------------------------------------------------------------------------------
0.452E+01 0.107E+02 0.735E+02 -.407E+01 -.986E+01 -.732E+02 -.449E+00 -.745E+00 -.105E+00 -.106E-03 -.142E-03 -.272E-05
0.231E+01 0.769E+01 0.231E+03 -.246E+01 -.747E+01 -.231E+03 0.715E-01 -.271E+00 -.384E+00 0.426E-05 -.404E-04 0.204E-03
0.423E+02 0.551E+02 -.455E+03 -.420E+02 -.560E+02 0.455E+03 -.281E+00 0.970E+00 0.649E-02 -.155E-03 -.103E-03 0.281E-03
0.225E+01 -.919E+01 0.508E+03 -.258E+01 0.118E+02 -.509E+03 0.319E+00 -.269E+01 0.140E+01 0.112E-03 -.341E-03 0.342E-03
0.158E+02 -.103E+01 -.778E+02 -.133E+02 0.202E+01 0.782E+02 -.239E+01 -.543E+00 -.696E+00 -.237E-03 -.116E-03 -.567E-04
0.817E+01 0.272E+00 0.375E+03 -.798E+01 -.104E+00 -.375E+03 -.191E+00 -.155E+00 0.225E+00 -.130E-03 -.753E-04 0.420E-03
-.960E+01 0.161E+01 -.220E+03 0.314E+01 0.122E+00 0.220E+03 0.639E+01 -.206E+01 -.101E+01 0.102E-03 -.284E-03 0.911E-04
-.187E+00 0.326E+00 0.748E+02 0.777E-01 -.497E+00 -.744E+02 0.564E-02 -.308E-01 -.365E-01 -.583E-04 0.834E-04 0.614E-06
-.330E+00 0.573E+01 0.228E+03 0.227E+00 -.538E+01 -.227E+03 0.822E-01 -.353E+00 -.315E+00 0.241E-04 0.267E-04 0.217E-03
0.241E+02 -.595E+02 -.453E+03 -.268E+02 0.590E+02 0.451E+03 0.291E+01 0.554E+00 0.287E+01 0.237E-04 0.149E-03 0.705E-03
0.304E+01 -.145E+02 0.509E+03 -.328E+01 0.171E+02 -.511E+03 0.246E+00 -.262E+01 0.154E+01 0.944E-04 0.175E-04 0.248E-03
0.108E+02 0.261E+01 -.102E+03 -.104E+02 -.301E+01 0.102E+03 -.199E+00 0.246E+00 0.777E+00 -.221E-03 0.748E-04 0.124E-03
0.664E+01 -.218E+01 0.374E+03 -.657E+01 0.217E+01 -.374E+03 -.721E-01 -.334E-01 0.305E+00 -.119E-03 0.138E-03 0.372E-03
0.322E+01 0.172E+02 -.268E+03 -.245E+01 -.160E+02 0.269E+03 -.787E+00 -.948E+00 -.133E+01 -.575E-04 0.249E-03 0.971E-04
-.372E+01 -.183E+01 0.812E+02 0.378E+01 0.141E+01 -.814E+02 -.422E-01 0.389E+00 0.181E+00 0.473E-04 -.710E-04 0.116E-03
-.647E+01 0.631E+01 0.227E+03 0.647E+01 -.600E+01 -.227E+03 0.771E-01 -.320E+00 0.168E+00 0.139E-04 -.365E-04 0.259E-03
-.436E+02 0.890E+02 -.491E+03 0.406E+02 -.848E+02 0.489E+03 0.301E+01 -.410E+01 0.220E+01 0.132E-04 -.105E-03 0.304E-03
-.578E+01 -.439E+01 0.511E+03 0.539E+01 0.716E+01 -.512E+03 0.444E+00 -.278E+01 0.151E+01 0.928E-04 -.370E-03 0.467E-03
0.150E+01 -.165E+02 -.658E+02 -.226E+01 0.176E+02 0.656E+02 0.524E+00 -.291E+00 0.873E-01 0.223E-03 -.176E-03 -.100E-03
-.127E+01 0.688E+00 0.381E+03 0.131E+01 -.681E+00 -.380E+03 -.151E-01 0.306E-01 -.400E+00 0.766E-04 -.105E-03 0.414E-03
-.764E+01 -.233E+02 -.229E+03 0.105E+02 0.230E+02 0.227E+03 -.294E+01 0.338E+00 0.150E+01 -.465E-04 -.339E-03 0.250E-03
-.285E+01 -.824E+01 0.748E+02 0.266E+01 0.728E+01 -.743E+02 0.129E+00 0.893E+00 -.293E+00 0.389E-04 0.120E-03 -.454E-05
0.118E-01 0.458E+01 0.232E+03 0.357E+00 -.435E+01 -.232E+03 -.306E+00 -.197E+00 0.180E+00 -.370E-05 0.262E-04 0.251E-03
-.267E+02 -.681E+02 -.459E+03 0.230E+02 0.702E+02 0.464E+03 0.405E+01 -.184E+01 -.512E+01 0.818E-04 0.944E-05 0.358E-03
-.653E+01 -.676E+01 0.512E+03 0.600E+01 0.955E+01 -.513E+03 0.569E+00 -.278E+01 0.152E+01 0.108E-03 0.231E-04 0.425E-03
-.364E+01 0.310E+01 -.103E+03 0.271E+01 -.459E+01 0.102E+03 0.136E+01 0.853E+00 0.239E+01 0.239E-03 0.133E-03 0.921E-04
-.266E+01 -.644E+01 0.385E+03 0.245E+01 0.607E+01 -.385E+03 0.211E+00 0.377E+00 -.145E+00 0.627E-04 0.137E-03 0.404E-03
-.236E+02 0.196E+02 -.282E+03 0.209E+02 -.198E+02 0.281E+03 0.270E+01 0.594E-01 0.945E+00 0.169E-05 0.251E-03 0.231E-03
-.261E+02 0.235E+02 -.551E+03 0.293E+02 -.231E+02 0.548E+03 -.339E+01 -.431E+00 0.266E+01 -.148E-03 -.190E-03 0.657E-03
-.150E+02 0.625E+02 -.577E+03 0.114E+02 -.614E+02 0.574E+03 0.364E+01 -.106E+01 0.351E+01 0.415E-03 -.362E-03 0.308E-03
0.369E+02 -.268E+02 -.550E+03 -.282E+02 0.245E+02 0.553E+03 -.811E+01 0.194E+01 -.272E+01 0.191E-04 0.990E-04 0.290E-03
0.762E+02 -.480E+02 0.903E+03 -.961E+02 0.411E+02 -.928E+03 0.198E+02 0.690E+01 0.255E+02 0.133E-03 0.640E-04 0.497E-04
0.516E+02 -.259E+02 -.115E+03 -.619E+02 0.381E+02 0.128E+03 0.103E+02 -.122E+02 -.130E+02 -.242E-03 -.387E-04 -.233E-04
0.108E+03 0.534E+01 0.457E+03 -.132E+03 -.706E+01 -.457E+03 0.240E+02 0.175E+01 -.430E+00 -.916E-04 -.141E-03 0.517E-03
0.836E+02 0.976E+02 -.343E+03 -.921E+02 -.108E+03 0.324E+03 0.848E+01 0.101E+02 0.194E+02 -.287E-04 -.236E-03 0.225E-03
-.381E+02 0.794E+02 0.863E+03 0.315E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 -.953E-04 -.689E-03 0.123E-03
-.627E+02 -.290E+02 0.690E+02 0.811E+02 0.386E+02 -.779E+02 -.185E+02 -.973E+01 0.872E+01 -.245E-03 -.164E-03 -.995E-04
-.857E+02 0.659E+01 0.447E+03 0.107E+03 -.916E+01 -.447E+03 -.211E+02 0.248E+01 -.237E+00 -.681E-04 -.262E-04 0.676E-03
0.191E+02 -.211E+02 -.624E+03 -.947E+01 0.704E+01 0.641E+03 -.964E+01 0.140E+02 -.172E+02 0.559E-05 -.626E-04 0.389E-03
0.168E+02 0.975E+02 0.708E+03 -.205E+02 -.120E+03 -.712E+03 0.371E+01 0.230E+02 0.420E+01 -.146E-03 -.237E-03 0.811E-03
0.634E+02 -.661E+01 -.944E+02 -.784E+02 0.291E+01 0.788E+02 0.145E+02 0.309E+01 0.171E+02 0.264E-03 -.202E-03 -.142E-03
0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.173E+01 -.212E+02 -.460E+01 -.166E-03 -.755E-04 0.733E-03
0.467E+02 -.813E+02 -.323E+03 -.518E+02 0.973E+02 0.338E+03 0.518E+01 -.159E+02 -.153E+02 -.219E-03 -.279E-03 -.157E-03
-.215E+02 0.972E+02 0.159E+03 0.283E+02 -.119E+03 -.150E+03 -.677E+01 0.217E+02 -.917E+01 -.484E-04 -.236E-04 0.409E-04
0.783E+02 0.883E+02 -.861E+03 -.813E+02 -.722E+02 0.891E+03 0.311E+01 -.162E+02 -.305E+02 -.415E-03 0.176E-03 0.415E-03
-.256E+02 -.456E+02 0.303E+03 0.321E+02 0.587E+02 -.313E+03 -.656E+01 -.132E+02 0.105E+02 -.333E-04 -.125E-03 0.224E-03
-.582E+02 0.114E+03 -.939E+03 0.622E+02 -.122E+03 0.961E+03 -.410E+01 0.726E+01 -.222E+02 -.493E-04 -.107E-03 0.938E-03
0.895E+02 -.470E+02 0.892E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.239E-03 -.125E-03 0.638E-03
0.726E+02 -.443E+02 -.691E+02 -.880E+02 0.535E+02 0.784E+02 0.152E+02 -.898E+01 -.980E+01 -.134E-03 -.221E-05 -.177E-03
0.103E+03 -.245E+00 0.455E+03 -.127E+03 -.122E+01 -.455E+03 0.241E+02 0.154E+01 -.609E+00 -.392E-04 0.111E-03 0.556E-03
-.735E+02 -.676E+01 -.430E+03 0.920E+02 -.583E+01 0.417E+03 -.184E+02 0.125E+02 0.129E+02 0.142E-04 0.326E-03 0.238E-03
-.461E+02 0.852E+02 0.861E+03 0.403E+02 -.114E+03 -.845E+03 0.585E+01 0.288E+02 -.161E+02 -.142E-03 0.254E-03 0.294E-03
-.512E+02 -.409E+02 0.598E+02 0.657E+02 0.514E+02 -.706E+02 -.145E+02 -.105E+02 0.108E+02 -.174E-03 0.125E-03 -.503E-04
-.892E+02 0.382E+01 0.447E+03 0.111E+03 -.554E+01 -.446E+03 -.219E+02 0.166E+01 -.374E+00 -.720E-04 0.403E-04 0.573E-03
-.669E+02 0.722E+02 -.700E+03 0.871E+02 -.803E+02 0.718E+03 -.203E+02 0.825E+01 -.172E+02 0.161E-03 0.132E-03 0.279E-03
0.100E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.226E+01 0.232E+02 0.229E+01 -.143E-03 0.231E-03 0.824E-03
0.450E+02 0.280E+02 -.142E+03 -.563E+02 -.317E+02 0.124E+03 0.116E+02 0.376E+01 0.171E+02 0.162E-03 0.179E-03 -.892E-04
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.160E+01 -.211E+02 -.395E+01 -.192E-03 0.211E-03 0.556E-03
0.589E+02 0.790E+01 -.401E+03 -.707E+02 -.568E+01 0.418E+03 0.117E+02 -.227E+01 -.169E+02 -.265E-03 0.170E-03 0.371E-04
-.356E+02 0.770E+02 0.131E+03 0.450E+02 -.961E+02 -.118E+03 -.934E+01 0.192E+02 -.134E+02 -.444E-04 0.102E-03 -.181E-04
-.411E+02 -.393E+02 0.345E+03 0.520E+02 0.498E+02 -.361E+03 -.109E+02 -.104E+02 0.158E+02 -.378E-04 0.245E-04 0.316E-03
-.109E+03 -.661E+02 -.925E+03 0.120E+03 0.743E+02 0.947E+03 -.111E+02 -.834E+01 -.227E+02 0.338E-04 -.247E-03 0.947E-03
0.688E+02 -.477E+02 0.909E+03 -.902E+02 0.410E+02 -.934E+03 0.214E+02 0.663E+01 0.247E+02 0.548E-04 0.155E-03 0.472E-03
0.534E+02 -.184E+02 -.118E+03 -.665E+02 0.322E+02 0.133E+03 0.132E+02 -.138E+02 -.146E+02 0.238E-03 -.264E-04 -.186E-04
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.120E+02 0.117E-03 -.124E-03 0.663E-03
-.171E+02 0.111E+03 -.347E+03 0.717E+01 -.126E+03 0.328E+03 0.986E+01 0.149E+02 0.188E+02 0.116E-03 -.341E-03 0.960E-04
-.575E+02 0.824E+02 0.856E+03 0.542E+02 -.111E+03 -.839E+03 0.329E+01 0.289E+02 -.168E+02 0.286E-03 -.611E-03 0.340E-03
-.780E+02 -.455E+02 0.116E+03 0.961E+02 0.570E+02 -.130E+03 -.180E+02 -.115E+02 0.133E+02 0.119E-03 -.159E-03 -.239E-04
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.329E+03 -.714E+01 0.123E+02 -.158E+02 0.320E-04 -.371E-04 0.535E-03
-.693E+02 -.104E+03 -.492E+03 0.789E+02 0.128E+03 0.487E+03 -.963E+01 -.240E+02 0.576E+01 -.176E-03 -.240E-03 0.456E-03
-.380E-01 0.701E+02 0.696E+03 0.460E+00 -.869E+02 -.699E+03 -.344E+00 0.168E+02 0.350E+01 0.188E-03 -.251E-03 0.630E-03
0.689E+01 0.615E+02 -.126E+03 -.112E+02 -.774E+02 0.112E+03 0.551E+01 0.156E+02 0.122E+02 -.212E-03 -.224E-03 0.506E-04
0.550E+01 -.823E+02 0.642E+03 -.832E+01 0.102E+03 -.637E+03 0.275E+01 -.197E+02 -.506E+01 0.991E-04 -.164E-03 0.877E-03
-.719E+01 -.145E+03 -.322E+03 0.806E-01 0.166E+03 0.335E+03 0.709E+01 -.209E+02 -.137E+02 0.266E-03 -.222E-03 -.403E-04
-.310E+02 0.589E+02 0.147E+03 0.362E+02 -.741E+02 -.135E+03 -.524E+01 0.152E+02 -.120E+02 0.119E-04 -.169E-04 0.236E-03
0.145E+02 0.206E+03 -.901E+03 -.227E+02 -.229E+03 0.916E+03 0.811E+01 0.239E+02 -.141E+02 0.289E-03 -.230E-03 0.734E-03
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.337E+01 -.163E+02 0.886E+01 0.810E-04 -.825E-04 0.255E-03
0.742E+02 0.124E+03 -.994E+03 -.859E+02 -.128E+03 0.102E+04 0.116E+02 0.378E+01 -.285E+02 0.174E-03 -.305E-04 0.531E-03
0.709E+02 -.471E+02 0.904E+03 -.930E+02 0.413E+02 -.928E+03 0.222E+02 0.591E+01 0.238E+02 0.669E-04 -.274E-03 0.973E-03
0.455E+02 -.580E+02 -.111E+03 -.567E+02 0.701E+02 0.127E+03 0.110E+02 -.121E+02 -.155E+02 0.273E-03 0.100E-04 -.288E-03
0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.139E+02 0.110E-03 0.129E-03 0.757E-03
-.144E+02 0.502E+01 -.491E+03 0.177E+02 -.199E+02 0.481E+03 -.351E+01 0.149E+02 0.989E+01 -.252E-04 0.147E-03 0.273E-03
-.550E+02 0.820E+02 0.856E+03 0.506E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.167E+02 0.293E-03 0.241E-03 0.652E-03
-.603E+02 -.362E+02 0.811E+02 0.754E+02 0.482E+02 -.940E+02 -.151E+02 -.119E+02 0.128E+02 0.970E-04 0.153E-03 0.154E-04
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 0.602E-04 0.913E-04 0.484E-03
-.106E+03 0.572E+02 -.647E+03 0.125E+03 -.644E+02 0.655E+03 -.190E+02 0.726E+01 -.746E+01 -.207E-04 0.156E-03 0.295E-03
0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.705E+03 0.151E+00 0.150E+02 0.370E+01 0.169E-03 0.275E-03 0.559E-03
0.455E+02 0.633E+02 -.180E+03 -.595E+02 -.768E+02 0.164E+03 0.132E+02 0.138E+02 0.173E+02 -.157E-03 0.176E-03 -.700E-04
0.118E+01 -.921E+02 0.655E+03 -.334E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.407E+01 0.130E-03 0.185E-03 0.719E-03
0.247E+02 0.165E+02 -.388E+03 -.346E+02 -.998E+01 0.400E+03 0.981E+01 -.653E+01 -.121E+02 0.184E-03 0.218E-03 0.112E-03
-.361E+02 0.229E+02 0.127E+03 0.458E+02 -.303E+02 -.113E+03 -.973E+01 0.741E+01 -.146E+02 -.385E-04 0.842E-04 0.134E-03
0.341E+02 -.991E+02 -.630E+03 -.501E+02 0.954E+02 0.610E+03 0.160E+02 0.396E+01 0.198E+02 0.240E-03 0.789E-04 0.580E-03
-.232E+02 -.526E+02 0.302E+03 0.289E+02 0.657E+02 -.313E+03 -.567E+01 -.131E+02 0.112E+02 0.501E-04 0.729E-04 0.288E-03
0.851E+02 -.146E+03 -.793E+03 -.715E+02 0.142E+03 0.787E+03 -.139E+02 0.393E+01 0.523E+01 0.992E-04 0.158E-04 0.773E-03
0.368E+02 0.108E+03 -.911E+03 -.379E+02 -.110E+03 0.923E+03 0.617E+00 0.163E+01 -.127E+02 0.283E-03 -.255E-03 0.855E-03
0.137E+01 -.525E+00 -.492E+03 -.225E+02 0.224E+02 0.485E+03 0.210E+02 -.216E+02 0.697E+01 0.370E-03 -.284E-03 0.271E-03
-.900E+02 -.171E+03 -.942E+03 0.118E+03 0.164E+03 0.968E+03 -.285E+02 0.695E+01 -.257E+02 -.154E-03 0.853E-04 0.300E-03
-.946E+02 0.953E+01 -.923E+03 0.116E+03 0.212E+02 0.933E+03 -.216E+02 -.307E+02 -.101E+02 -.399E-03 -.230E-03 0.119E-02
0.919E+02 -.150E+03 -.697E+03 -.105E+03 0.174E+03 0.671E+03 0.131E+02 -.232E+02 0.264E+02 -.204E-03 -.296E-04 0.717E-03
-.105E+03 0.783E+02 -.912E+03 0.892E+02 -.103E+03 0.932E+03 0.160E+02 0.246E+02 -.202E+02 0.381E-03 -.447E-03 0.406E-03
0.138E+03 -.129E+03 -.869E+03 -.159E+03 0.138E+03 0.852E+03 0.206E+02 -.916E+01 0.160E+02 -.563E-04 -.428E-03 -.317E-04
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.497E-04 0.115E-03 0.877E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.120E-03 -.158E-03 0.116E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.564E-04 0.135E-03 0.805E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.116E-03 0.509E-04 0.120E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.613E-04 0.108E-03 0.536E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.248E-05 -.143E-03 0.108E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.591E-04 0.119E-03 0.136E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.149E-04 0.399E-04 0.135E-03
-.314E+02 0.392E+02 -.276E+02 0.368E+02 -.423E+02 0.232E+02 -.551E+01 0.313E+01 0.451E+01 0.747E-04 -.454E-04 0.547E-04
0.454E+02 0.539E+02 -.955E+02 -.511E+02 -.585E+02 0.922E+02 0.574E+01 0.459E+01 0.334E+01 -.180E-04 0.896E-04 0.916E-04
0.469E+02 -.774E+02 -.145E+03 -.519E+02 0.840E+02 0.145E+03 0.500E+01 -.661E+01 0.497E+00 0.302E-04 0.554E-05 0.533E-04
-.246E+02 0.752E+02 -.161E+03 0.269E+02 -.829E+02 0.162E+03 -.238E+01 0.775E+01 -.420E+00 -.857E-04 0.158E-04 0.160E-03
0.297E+02 -.383E+01 -.198E+03 -.340E+02 0.130E+01 0.204E+03 0.429E+01 0.255E+01 -.649E+01 -.604E-04 -.431E-04 0.145E-03
-.894E+02 -.349E+02 -.151E+03 0.971E+02 0.386E+02 0.151E+03 -.757E+01 -.365E+01 -.423E+00 0.116E-03 -.553E-04 0.288E-04
-.620E+01 -.176E+02 -.196E+03 0.890E+01 0.177E+02 0.204E+03 -.222E+01 -.261E+00 -.829E+01 0.122E-04 -.820E-04 -.109E-03
0.528E+02 -.622E+02 -.186E+03 -.544E+02 0.645E+02 0.191E+03 0.143E+01 -.247E+01 -.569E+01 0.398E-04 -.102E-03 -.856E-04
-----------------------------------------------------------------------------------------------
-.984E+02 -.770E+02 0.443E+02 0.909E-12 0.256E-12 -.767E-12 0.985E+02 0.770E+02 -.443E+02 0.199E-02 -.434E-02 0.343E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.004734 0.102440 0.177149
3.60745 1.20693 7.19747 -0.071478 -0.052844 0.031708
2.95810 0.86478 14.26665 0.007820 0.063083 0.138525
0.94443 3.87244 3.50819 -0.012265 -0.035162 0.073893
0.87618 3.72096 10.83849 0.118770 0.443375 -0.241056
3.39064 3.61268 5.35788 -0.004826 0.012957 0.019172
3.35172 3.40696 12.60482 -0.064898 -0.324529 -0.520295
1.22142 6.14950 8.95038 -0.104365 -0.202160 0.291929
3.66488 6.08197 7.18600 -0.020446 0.002862 0.137974
3.14257 5.79990 14.43467 0.145578 0.098104 0.574969
1.07195 8.73013 3.43572 0.002729 -0.001188 0.070618
0.82611 8.53496 10.86184 0.281931 -0.155948 0.027439
3.47007 8.49364 5.35472 -0.005299 -0.039137 0.015250
3.33982 8.18409 12.62841 -0.021765 0.245548 -0.052867
6.05402 1.68671 9.06180 0.022701 -0.032213 -0.106798
8.43817 0.96283 7.22206 0.076095 -0.014554 -0.002804
7.91458 1.18964 14.45573 -0.056489 0.075854 0.043369
5.77992 3.59475 3.48153 0.052073 -0.015877 0.085929
5.81259 4.13731 10.80144 -0.236170 0.789386 -0.113260
8.21829 3.38571 5.37797 0.024301 0.036962 0.016767
8.13842 3.44314 12.56077 -0.033151 -0.005631 0.018809
6.12592 6.61369 9.02469 -0.052888 -0.059821 0.198551
8.50051 5.89070 7.14882 0.061752 0.032899 0.118458
7.88443 6.37877 15.27994 0.347795 0.201138 0.129420
5.85112 8.47203 3.45956 0.038502 0.001165 0.100676
5.71534 9.01134 10.85393 0.426783 -0.643086 0.657541
8.31669 8.28469 5.30648 -0.000221 0.006250 -0.008247
8.16497 8.33711 12.77215 -0.024191 -0.130585 0.114763
9.39696 3.77761 15.24837 -0.129144 0.036490 0.088521
5.28085 2.18638 15.27669 -0.043701 0.066291 0.001133
5.59428 5.04485 16.76234 0.559585 -0.275573 0.449857
0.66226 0.16681 2.42295 -0.009888 -0.009547 -0.018699
0.75887 0.29854 10.27441 -0.106508 0.004820 -0.091596
2.90234 2.36454 6.28998 0.000960 0.032792 -0.014677
2.94849 1.83674 12.94585 -0.002980 0.014467 0.101759
1.46938 2.63659 2.52250 0.011201 0.026972 -0.026234
1.48663 2.71351 9.72389 -0.032807 -0.170262 -0.124775
4.03951 4.78911 6.27773 0.019947 -0.097333 -0.055059
3.48424 4.29612 13.97196 -0.009819 -0.055445 0.008446
4.49760 3.02877 4.31449 0.047920 -0.019976 -0.038688
4.33448 3.67200 11.26242 -0.504357 -0.610179 1.473457
2.13493 4.26225 4.55615 -0.060144 0.022884 -0.028783
1.90878 3.96665 12.04194 0.000199 0.040036 -0.012636
2.56977 0.70314 8.34894 0.047107 -0.007490 -0.066526
1.47062 0.69999 14.92947 0.083053 -0.025700 -0.073949
0.10127 1.42851 7.87645 -0.055369 0.018652 -0.075210
8.73507 2.24859 15.42235 -0.016660 0.006677 -0.013794
0.45962 5.08884 2.57202 -0.005450 0.002088 -0.012139
0.65559 5.15467 10.10537 -0.243819 0.166522 -0.453321
2.96912 7.25033 6.28584 -0.016476 0.071571 -0.056108
3.68244 6.71648 13.20517 0.070959 -0.068529 -0.100171
1.58035 7.44972 2.50044 0.009024 -0.017706 -0.023074
1.36834 7.60243 9.65692 -0.024432 0.098278 -0.013070
4.07443 9.68731 6.28742 0.020037 -0.055819 -0.027934
3.64734 9.19658 13.85789 -0.018510 0.082859 0.026110
4.60886 7.90561 4.34981 0.036511 0.002869 -0.023327
4.25067 8.49844 11.33230 0.301091 0.053112 -0.293965
2.24022 9.12930 4.50392 -0.045240 0.024376 -0.024476
1.79352 8.42537 12.17256 -0.051627 -0.047550 -0.031136
2.66471 5.64461 8.39878 0.073782 0.024371 -0.109113
0.24468 6.27738 7.66230 -0.029869 0.058958 -0.114118
8.99434 5.26049 15.90117 -0.207285 -0.158722 -0.088040
5.40179 9.64412 2.45033 0.004781 -0.011446 -0.028263
5.57307 0.80063 10.34514 0.080857 -0.050981 0.201371
7.93010 1.91788 6.01076 -0.029101 0.047059 -0.009627
7.63657 1.95344 13.02506 -0.048376 -0.007428 0.043655
6.30340 2.32626 2.53849 -0.014587 0.012056 -0.022386
6.38445 3.18246 9.61212 0.077557 -0.084282 0.124885
8.53081 4.35370 6.64493 -0.010996 -0.111154 -0.083022
8.96273 4.17924 13.72784 -0.000297 0.015811 -0.013181
9.46665 3.22759 4.35691 0.078104 -0.024384 -0.049500
9.18737 3.20005 11.41404 1.233070 -0.304647 -1.870169
6.94432 3.96806 4.55966 -0.069185 0.017107 -0.035835
6.85042 4.25277 12.05225 -0.013859 0.021080 -0.002313
7.35881 0.96868 8.43178 -0.065355 0.017896 0.027415
6.48760 0.98753 15.26187 -0.057242 0.447924 0.158919
4.91743 1.83061 7.91856 0.041911 0.005548 0.028877
3.84648 1.44971 15.51995 -0.076566 0.088691 0.028150
5.36508 4.78358 2.47861 -0.009017 0.012693 -0.049836
5.69316 5.66081 10.26478 -0.181525 0.096109 -0.375786
8.01512 6.79763 5.89224 -0.032769 0.060164 -0.044844
8.11100 6.98861 13.73600 -0.228691 0.028404 -0.013714
6.34351 7.18914 2.52059 0.008655 0.003881 -0.026009
6.28342 8.11344 9.62901 -0.014747 0.090475 -0.111122
8.63301 9.22321 6.59846 0.007799 -0.052044 -0.031673
8.63348 9.53567 13.90594 -0.156327 0.056466 0.079175
9.56397 8.15141 4.28599 0.086549 -0.022775 -0.036670
9.09184 8.09275 11.38789 -0.746077 0.299232 1.780591
7.04670 8.88143 4.49138 -0.084997 0.044928 -0.053477
6.72640 8.84181 12.16318 -0.016988 -0.018751 0.010181
7.52852 6.07982 8.43060 -0.000402 -0.015132 -0.057241
6.42554 5.68137 15.44272 0.045816 0.324061 0.121818
5.03364 6.65883 7.83177 -0.024674 0.016398 -0.095195
3.98910 5.93657 15.89065 -0.318284 -0.223247 -0.585547
5.37384 3.45485 16.27915 -0.409989 -0.277179 -0.096579
5.27429 2.63127 13.67767 -0.048810 0.238938 -0.014930
8.08575 7.59383 16.36846 0.026463 0.076565 0.073280
1.18019 3.56694 15.76467 -0.016410 0.088089 -0.006215
1.61440 6.30530 14.67822 0.103956 0.018770 0.135739
6.73276 4.71008 17.95773 0.433472 -0.132271 -0.016775
4.63776 5.86717 17.96757 -0.485704 -0.068632 -0.516676
0.96997 1.11061 2.51920 0.001828 -0.016978 -0.004002
1.91101 2.92067 1.70578 0.006137 -0.016246 0.010702
0.89969 5.98315 2.57297 0.006491 0.001730 0.002192
2.01151 7.69841 1.66639 -0.001978 -0.010559 0.028139
5.73694 0.83651 2.53741 0.005227 -0.012059 -0.019236
6.67964 2.59178 1.68331 0.003796 -0.011376 0.011916
5.73957 5.70577 2.54378 0.014499 0.012339 0.001371
6.73312 7.44186 1.66745 0.009564 -0.017278 0.021419
5.98393 2.22375 13.12985 -0.070443 -0.013512 0.127516
0.78814 0.14354 14.50030 0.056408 0.056641 0.030479
7.48863 8.35496 16.28298 -0.003850 0.047580 0.027604
1.44595 2.62400 15.80182 -0.020712 0.009019 -0.020646
1.12561 5.98417 15.45974 -0.067349 0.023771 -0.015902
7.59501 5.14413 17.98322 0.131038 0.078372 -0.178168
4.90216 5.88814 18.89428 0.486320 -0.240634 0.075193
3.75439 6.32887 16.81472 -0.195393 -0.249342 -0.802295
-----------------------------------------------------------------------------------
total drift: 0.041631 0.056409 0.029797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8117154452 eV
energy without entropy= -845.8233135406 energy(sigma->0) = -845.81558148
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.981 0.498 2.109
4 0.627 0.982 0.503 2.113
5 0.622 0.991 0.525 2.138
6 0.619 0.975 0.509 2.103
7 0.603 0.917 0.463 1.983
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.972 0.491 2.087
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.626 0.996 0.526 2.148
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.944 0.468 2.032
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.519 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.932 0.457 2.006
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.599 0.889 0.429 1.917
29 0.622 0.953 0.471 2.046
30 0.618 0.948 0.472 2.038
31 0.586 0.865 0.420 1.871
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 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.235 2.971 0.005 4.211
42 1.234 2.991 0.005 4.230
43 1.236 3.002 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.239 2.967 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.995 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
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 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.944 0.006 4.191
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 2.990 0.007 4.239
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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 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 1.242 2.939 0.006 4.187
77 1.231 3.005 0.005 4.241
78 1.242 2.971 0.007 4.220
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 1.228 2.961 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.945 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.240 2.966 0.006 4.213
93 1.231 3.007 0.005 4.242
94 1.234 2.973 0.007 4.214
95 1.226 2.984 0.004 4.214
96 1.243 2.982 0.010 4.235
97 1.244 2.954 0.011 4.209
98 1.245 2.957 0.011 4.213
99 1.244 2.961 0.010 4.216
100 1.242 2.959 0.010 4.211
101 1.241 2.957 0.010 4.207
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 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.155 0.006 0.000 0.162
116 0.155 0.006 0.000 0.162
117 0.128 0.005 0.000 0.134
--------------------------------------------------
tot 108.04 239.11 15.99 363.13
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1058.548
User time (sec): 871.043
System time (sec): 187.505
Elapsed time (sec): 1058.895
Maximum memory used (kb): 939144.
Average memory used (kb): N/A
Minor page faults: 296208
Major page faults: 0
Voluntary context switches: 22615