./iterations/neb0_image06_iter8_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 21:52:40
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 1.63 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 0.342 0.348 0.537- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.595 0.616- 39 1.63 99 1.64 51 1.65 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 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 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 0.818 0.657 0.652- 97 1.63 92 1.64 82 1.65 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.651- 95 1.60 78 1.61 96 1.64 76 1.67
31 0.588 0.503 0.709- 92 1.64 95 1.67 100 1.72
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 0.304 0.187 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.356 0.439 0.595- 10 1.63 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.230 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 0.376 0.688 0.562- 14 1.61 10 1.65
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- 3 1.62 14 1.63
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 0.183 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.927 0.541 0.678- 29 1.67 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.919 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 0.515- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.61 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 0.831 0.718 0.586- 28 1.65 24 1.65
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 0.978 0.594- 17 1.66 28 1.71
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 0.671 0.575 0.656- 24 1.64 31 1.64
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.401 0.614 0.680- 10 1.69
95 0.566 0.336 0.696- 30 1.60 31 1.67
96 0.543 0.271 0.585- 110 0.98 30 1.64
97 0.830 0.780 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.164 0.647 0.625- 114 0.98 10 1.64
100 0.702 0.471 0.763- 115 1.00 31 1.72
101 0.453 0.627 0.774- 116 1.19
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 0.229 0.561- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.116 0.614 0.659- 99 0.98
115 0.793 0.519 0.770- 100 1.00
116 0.521 0.587 0.813- 101 1.19
117 0.363 0.685 0.722-
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
0.303715800 0.088742600 0.609100640
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342450070 0.348207500 0.536791790
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322343350 0.595043290 0.616128910
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342392190 0.840113670 0.538960280
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813338580 0.121421450 0.616606230
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835005490 0.353184310 0.536032440
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.817565410 0.657349210 0.651635900
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837915730 0.855862450 0.544856260
0.965123800 0.387471320 0.650645380
0.543817010 0.214737840 0.650743340
0.587929170 0.502790270 0.708568560
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303679260 0.187414430 0.552504840
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356294190 0.439275440 0.595181620
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.194767100 0.406476100 0.513924150
0.263719420 0.072158670 0.356370560
0.151406280 0.072593030 0.637279430
0.010392970 0.146599630 0.336202620
0.896445960 0.230484820 0.658057070
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376358760 0.687812940 0.561766220
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374193260 0.943850340 0.591699760
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183466560 0.865740470 0.519614190
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.927435610 0.540901050 0.678226370
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782999150 0.200330270 0.555945060
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918664220 0.428731370 0.586048850
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702627310 0.436228800 0.514578110
0.755190000 0.099409530 0.359906590
0.668055740 0.097160640 0.651109530
0.504645980 0.187864810 0.338000330
0.394197630 0.149529550 0.662660760
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.830908220 0.718378280 0.585950170
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886061630 0.978111540 0.593503170
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690093810 0.907407140 0.519292730
0.772605710 0.623934630 0.359856240
0.671090460 0.575120920 0.655638870
0.516571310 0.683355240 0.334295690
0.401480060 0.613584850 0.679840880
0.566499380 0.335959810 0.695927320
0.542675970 0.271483390 0.584660360
0.829659620 0.779960540 0.698818220
0.120878620 0.365749000 0.672891410
0.163909660 0.647431310 0.624816400
0.702426350 0.471466810 0.762707710
0.453438980 0.626984410 0.774078960
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
0.614427940 0.229310560 0.560984770
0.081693520 0.015588880 0.618906160
0.768451210 0.858150950 0.694971400
0.147679550 0.268897110 0.674208760
0.115899210 0.614100980 0.658688440
0.792574670 0.518573720 0.769785440
0.521162140 0.586844450 0.812659390
0.363363820 0.685257690 0.721964520
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
0.30371580 0.08874260 0.60910064
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34245007 0.34820750 0.53679179
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32234335 0.59504329 0.61612891
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34239219 0.84011367 0.53896028
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81333858 0.12142145 0.61660623
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83500549 0.35318431 0.53603244
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81756541 0.65734921 0.65163590
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83791573 0.85586245 0.54485626
0.96512380 0.38747132 0.65064538
0.54381701 0.21473784 0.65074334
0.58792917 0.50279027 0.70856856
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30367926 0.18741443 0.55250484
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35629419 0.43927544 0.59518162
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19476710 0.40647610 0.51392415
0.26371942 0.07215867 0.35637056
0.15140628 0.07259303 0.63727943
0.01039297 0.14659963 0.33620262
0.89644596 0.23048482 0.65805707
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37635876 0.68781294 0.56176622
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37419326 0.94385034 0.59169976
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18346656 0.86574047 0.51961419
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92743561 0.54090105 0.67822637
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78299915 0.20033027 0.55594506
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91866422 0.42873137 0.58604885
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70262731 0.43622880 0.51457811
0.75519000 0.09940953 0.35990659
0.66805574 0.09716064 0.65110953
0.50464598 0.18786481 0.33800033
0.39419763 0.14952955 0.66266076
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83090822 0.71837828 0.58595017
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88606163 0.97811154 0.59350317
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69009381 0.90740714 0.51929273
0.77260571 0.62393463 0.35985624
0.67109046 0.57512092 0.65563887
0.51657131 0.68335524 0.33429569
0.40148006 0.61358485 0.67984088
0.56649938 0.33595981 0.69592732
0.54267597 0.27148339 0.58466036
0.82965962 0.77996054 0.69881822
0.12087862 0.36574900 0.67289141
0.16390966 0.64743131 0.62481640
0.70242635 0.47146681 0.76270771
0.45343898 0.62698441 0.77407896
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
0.61442794 0.22931056 0.56098477
0.08169352 0.01558888 0.61890616
0.76845121 0.85815095 0.69497140
0.14767955 0.26889711 0.67420876
0.11589921 0.61410098 0.65868844
0.79257467 0.51857372 0.76978544
0.52116214 0.58684445 0.81265939
0.36336382 0.68525769 0.72196452
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95950394 0.86473629 14.26981488
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33694307 3.39304531 12.57578628
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14101675 5.79829223 14.43447094
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33637906 8.18633644 12.62658897
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92543139 1.18316946 14.44565344
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13656070 3.44154094 12.55799647
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.96661898 6.40542105 15.26631734
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16491901 8.33979759 12.76471811
9.40447515 3.77564453 15.24311176
5.29912697 2.09247423 15.24540673
5.72896997 4.89934928 16.60011748
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95914789 1.82622618 12.94390659
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47184460 4.28044046 13.94372454
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.89787295 3.96083319 12.04005053
2.56976642 0.70313717 8.34893544
1.47535124 0.70736971 14.92997856
0.10127243 1.42851371 7.87644740
8.73525630 2.24591784 15.41675046
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66736019 6.70226939 13.16087924
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64625887 9.19717975 13.86215263
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78775687 8.43605218 12.17335497
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.03722936 5.27071292 15.88927036
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62979428 1.95208226 13.02450296
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95175813 4.17769566 13.72976492
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84662535 4.25075302 12.05537130
7.35881302 0.96867827 8.43177642
6.50974891 0.94676437 15.25398571
4.91743192 1.83061483 7.91856357
3.84118785 1.45706378 15.52460423
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.09663559 7.00010784 13.72745308
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63406806 9.53103184 13.90440235
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72449491 8.84206554 12.16582390
7.52851727 6.07981869 8.43059684
6.53932019 5.60416228 15.36009764
5.03363615 6.65883213 7.83177245
3.91215018 5.97896713 15.92709459
5.52015124 3.27369990 16.30396256
5.28800831 2.64542103 13.69723582
8.08446883 7.60018509 16.37168964
1.17787995 3.56397530 15.76428463
1.59718818 6.30877786 14.63799868
6.84466713 4.59412347 17.86847216
4.41845452 6.10953673 18.13487417
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
5.98718246 2.23447548 13.14257168
0.79604780 0.15190304 14.49953547
7.48803449 8.36209747 16.28156757
1.43903679 2.62021949 15.79514708
1.12935899 5.98399646 15.43154199
7.72310121 5.05314827 18.03428696
5.07837066 5.71840011 19.03872414
3.54073334 6.67737021 16.91395375
--------------------------------------------------------------------------------------------------------
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 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4222813E+04 (-0.2384112E+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 = 45991.03695224
-Hartree energ DENC = -76127.92678168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.45430186
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02171011
eigenvalues EBANDS = -1911.83299402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.81310492 eV
energy without entropy = 4222.79139481 energy(sigma->0) = 4222.80586822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4646597E+04 (-0.4549535E+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 = 45991.03695224
-Hartree energ DENC = -76127.92678168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.45430186
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01820831
eigenvalues EBANDS = -6558.42625044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.78365331 eV
energy without entropy = -423.80186162 energy(sigma->0) = -423.78972275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5144176E+03 (-0.5120274E+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 = 45991.03695224
-Hartree energ DENC = -76127.92678168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.45430186
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01195635
eigenvalues EBANDS = -7072.83764806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.20130288 eV
energy without entropy = -938.21325923 energy(sigma->0) = -938.20528833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1240637E+02 (-0.1236232E+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 = 45991.03695224
-Hartree energ DENC = -76127.92678168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.45430186
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01189632
eigenvalues EBANDS = -7085.24395761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.60767246 eV
energy without entropy = -950.61956879 energy(sigma->0) = -950.61163790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3920280E+00 (-0.3915377E+00)
number of electron 560.0000338 magnetization
augmentation part 51.7944789 magnetization
Broyden mixing:
rms(total) = 0.80934E+01 rms(broyden)= 0.80878E+01
rms(prec ) = 0.84068E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -76127.92678168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.45430186
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01188879
eigenvalues EBANDS = -7085.63597805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.99970043 eV
energy without entropy = -951.01158922 energy(sigma->0) = -951.00366336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1076349E+03 (-0.4712858E+02)
number of electron 560.0000291 magnetization
augmentation part 42.0571686 magnetization
Broyden mixing:
rms(total) = 0.37535E+01 rms(broyden)= 0.37511E+01
rms(prec ) = 0.37867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
1.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77433.16870975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.05621565
PAW double counting = 45714.70965453 -45317.90825215
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5732.81940043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.36477307 eV
energy without entropy = -843.37636894 energy(sigma->0) = -843.36863836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.5012827E+00 (-0.1462820E+01)
number of electron 560.0000289 magnetization
augmentation part 41.4771869 magnetization
Broyden mixing:
rms(total) = 0.14643E+01 rms(broyden)= 0.14641E+01
rms(prec ) = 0.14928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
1.2465 1.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77632.69814209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.35054451
PAW double counting = 64903.54702166 -64506.23030422
entropy T*S EENTRO = 0.01166128
eigenvalues EBANDS = -5543.59839475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.86349037 eV
energy without entropy = -842.87515165 energy(sigma->0) = -842.86737746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.3352180E+00 (-0.1095951E+00)
number of electron 560.0000290 magnetization
augmentation part 41.6160320 magnetization
Broyden mixing:
rms(total) = 0.61563E+00 rms(broyden)= 0.61559E+00
rms(prec ) = 0.63374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
1.0573 1.0573 2.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77733.99859080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1812.53161917
PAW double counting = 74860.80242520 -74463.61144700
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5446.01799795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.52827233 eV
energy without entropy = -842.53986815 energy(sigma->0) = -842.53213760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.4016274E-01 (-0.4732123E-01)
number of electron 560.0000290 magnetization
augmentation part 41.6091894 magnetization
Broyden mixing:
rms(total) = 0.13242E+00 rms(broyden)= 0.13231E+00
rms(prec ) = 0.14612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
2.5340 1.1192 1.1192 0.7577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77840.31144068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1817.24492178
PAW double counting = 81634.23997029 -81237.41636982
entropy T*S EENTRO = 0.01159719
eigenvalues EBANDS = -5344.01091157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.48810959 eV
energy without entropy = -842.49970678 energy(sigma->0) = -842.49197532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.1644854E-01 (-0.1033198E-01)
number of electron 560.0000290 magnetization
augmentation part 41.5509689 magnetization
Broyden mixing:
rms(total) = 0.68770E-01 rms(broyden)= 0.68738E-01
rms(prec ) = 0.77907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.5523 1.6227 1.0081 1.0081 0.7436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77875.75138431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.60041281
PAW double counting = 82536.08519314 -82139.34433145
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5309.82727033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.47166105 eV
energy without entropy = -842.48325691 energy(sigma->0) = -842.47552633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1911127E-02 (-0.1670548E-02)
number of electron 560.0000290 magnetization
augmentation part 41.5476972 magnetization
Broyden mixing:
rms(total) = 0.32672E-01 rms(broyden)= 0.32661E-01
rms(prec ) = 0.42759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
2.5763 2.1093 1.0395 1.0395 0.8084 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77895.02696308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.86070535
PAW double counting = 82081.55643383 -81684.71954655
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.90609855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.46974992 eV
energy without entropy = -842.48134578 energy(sigma->0) = -842.47361521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.2573231E-02 (-0.5919890E-03)
number of electron 560.0000290 magnetization
augmentation part 41.5505054 magnetization
Broyden mixing:
rms(total) = 0.13313E-01 rms(broyden)= 0.13302E-01
rms(prec ) = 0.23749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.7974 2.5330 1.1434 1.1434 0.8262 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77911.26379766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.99543901
PAW double counting = 81810.51074190 -81413.61090844
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5274.86437062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.46717669 eV
energy without entropy = -842.47877259 energy(sigma->0) = -842.47104199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.6089294E-03 (-0.3959378E-03)
number of electron 560.0000290 magnetization
augmentation part 41.5527870 magnetization
Broyden mixing:
rms(total) = 0.11857E-01 rms(broyden)= 0.11851E-01
rms(prec ) = 0.17611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
2.8522 2.5733 1.1550 1.1550 1.1344 1.1344 0.8172 0.8172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77926.39860800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.08009012
PAW double counting = 81658.77427288 -81261.83285546
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5259.85640427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.46778562 eV
energy without entropy = -842.47938150 energy(sigma->0) = -842.47165091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2799937E-02 (-0.1841903E-03)
number of electron 560.0000290 magnetization
augmentation part 41.5510375 magnetization
Broyden mixing:
rms(total) = 0.83416E-02 rms(broyden)= 0.83364E-02
rms(prec ) = 0.12341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
3.0829 2.5453 1.7752 1.0882 1.0882 1.0127 0.8368 0.8368 0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77935.50227108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.12375981
PAW double counting = 81699.37182513 -81302.43495571
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5250.79466282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.47058556 eV
energy without entropy = -842.48218145 energy(sigma->0) = -842.47445085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3680259E-02 (-0.6963788E-04)
number of electron 560.0000290 magnetization
augmentation part 41.5511673 magnetization
Broyden mixing:
rms(total) = 0.37336E-02 rms(broyden)= 0.37298E-02
rms(prec ) = 0.65094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6608
4.7083 2.6641 2.5056 1.0506 1.0506 1.0800 1.0800 0.8204 0.8243 0.8243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77944.46884478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.15490759
PAW double counting = 81755.14667371 -81358.20854534
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5241.86417611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.47426581 eV
energy without entropy = -842.48586171 energy(sigma->0) = -842.47813111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.3258862E-02 (-0.7065690E-04)
number of electron 560.0000290 magnetization
augmentation part 41.5505906 magnetization
Broyden mixing:
rms(total) = 0.33417E-02 rms(broyden)= 0.33390E-02
rms(prec ) = 0.41947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7387
5.5630 2.6274 2.4673 1.6741 1.0651 1.0651 1.0434 1.0434 0.8362 0.8362
0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77951.66856419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.17417481
PAW double counting = 81791.33573236 -81394.40104372
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5234.68354306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.47752468 eV
energy without entropy = -842.48912057 energy(sigma->0) = -842.48138997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1766685E-02 (-0.3357540E-04)
number of electron 560.0000290 magnetization
augmentation part 41.5499580 magnetization
Broyden mixing:
rms(total) = 0.24169E-02 rms(broyden)= 0.24143E-02
rms(prec ) = 0.28379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7220
5.7502 2.7231 2.3920 2.2134 1.0512 1.0512 1.0317 1.0317 0.8556 0.8556
0.8540 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77953.57006090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.17316480
PAW double counting = 81771.71166287 -81374.77721594
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5232.78256132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.47929136 eV
energy without entropy = -842.49088726 energy(sigma->0) = -842.48315666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.6006890E-03 (-0.4586329E-05)
number of electron 560.0000290 magnetization
augmentation part 41.5500564 magnetization
Broyden mixing:
rms(total) = 0.14542E-02 rms(broyden)= 0.14537E-02
rms(prec ) = 0.17278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7931
6.6322 3.0255 2.4553 2.4553 0.9984 0.9984 1.0807 1.0807 1.0455 1.0455
0.8283 0.8324 0.8324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77954.10416715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.16886057
PAW double counting = 81771.35460722 -81374.42005543
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5232.24485638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.47989205 eV
energy without entropy = -842.49148795 energy(sigma->0) = -842.48375735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.3800725E-03 (-0.4019200E-05)
number of electron 560.0000290 magnetization
augmentation part 41.5504058 magnetization
Broyden mixing:
rms(total) = 0.65858E-03 rms(broyden)= 0.65720E-03
rms(prec ) = 0.83262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
7.1551 3.3650 2.5681 2.4009 1.0297 1.0297 1.0500 1.0500 1.1559 1.0474
1.0474 0.8672 0.8386 0.8386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77954.49613744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.16539414
PAW double counting = 81772.38990535 -81375.45504776
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5231.85010553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.48027212 eV
energy without entropy = -842.49186802 energy(sigma->0) = -842.48413742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1463486E-03 (-0.8531410E-06)
number of electron 560.0000290 magnetization
augmentation part 41.5503684 magnetization
Broyden mixing:
rms(total) = 0.44093E-03 rms(broyden)= 0.44080E-03
rms(prec ) = 0.55217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8484
7.5999 3.6338 2.6164 2.3180 1.9157 1.1145 1.1145 1.0105 1.0105 1.0303
1.0303 0.8507 0.8507 0.8153 0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77954.61738952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.16554397
PAW double counting = 81773.36126216 -81376.42618138
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5231.72937282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.48041847 eV
energy without entropy = -842.49201437 energy(sigma->0) = -842.48428377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.7774802E-04 (-0.4871045E-06)
number of electron 560.0000290 magnetization
augmentation part 41.5504279 magnetization
Broyden mixing:
rms(total) = 0.24234E-03 rms(broyden)= 0.24218E-03
rms(prec ) = 0.31069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8572
7.6966 3.9387 2.6762 2.4288 2.2521 0.9794 0.9794 1.0574 1.0574 1.0947
1.0947 0.8649 0.8460 0.8460 0.9515 0.9515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77954.63934325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.16551770
PAW double counting = 81773.59917062 -81376.66361918
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5231.70794123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.48049622 eV
energy without entropy = -842.49209212 energy(sigma->0) = -842.48436152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2726916E-04 (-0.1978719E-06)
number of electron 560.0000290 magnetization
augmentation part 41.5503795 magnetization
Broyden mixing:
rms(total) = 0.16478E-03 rms(broyden)= 0.16472E-03
rms(prec ) = 0.19973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8969
7.8897 4.4576 2.9093 2.5035 2.1849 1.4049 1.0249 1.0249 1.1014 1.1014
1.1653 1.1653 0.9340 0.8362 0.8362 0.8541 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77954.65871391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.16672012
PAW double counting = 81773.16122815 -81376.22565472
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5231.68982225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.48052349 eV
energy without entropy = -842.49211938 energy(sigma->0) = -842.48438879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1101816E-04 (-0.1973563E-06)
number of electron 560.0000290 magnetization
augmentation part 41.5503443 magnetization
Broyden mixing:
rms(total) = 0.15031E-03 rms(broyden)= 0.15020E-03
rms(prec ) = 0.16362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9089
7.9254 4.8618 2.9924 2.5962 2.3145 1.7947 1.0097 1.0097 1.0741 1.0741
1.1838 1.1838 0.9613 0.9613 0.8443 0.8443 0.8644 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77954.66947223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.16725727
PAW double counting = 81772.95453893 -81376.01893342
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5231.67964419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.48053451 eV
energy without entropy = -842.49213040 energy(sigma->0) = -842.48439980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1424574E-05 (-0.7660369E-07)
number of electron 560.0000290 magnetization
augmentation part 41.5503443 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.03695224
-Hartree energ DENC = -77954.67044544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.16701050
PAW double counting = 81773.10634118 -81376.17065412
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5231.67850717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.48053593 eV
energy without entropy = -842.49213183 energy(sigma->0) = -842.48440123
--------------------------------------------------------------------------------------------------------
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 -90.2724 2 -90.2868 3 -90.1902 4 -89.9833 5 -90.0492
6 -90.2303 7 -90.3944 8 -90.1697 9 -90.2347 10 -90.0743
11 -89.9589 12 -90.3731 13 -90.2187 14 -90.2048 15 -90.4147
16 -90.2664 17 -91.0694 18 -89.9957 19 -90.3418 20 -90.2007
21 -90.3675 22 -90.2098 23 -90.1655 24 -90.6237 25 -89.9770
26 -90.5152 27 -90.1964 28 -91.1635 29 -90.7005 30 -90.4294
31 -91.0468 32 -75.4815 33 -76.2569 34 -76.1498 35 -76.0104
36 -76.4944 37 -76.0846 38 -76.1446 39 -75.9068 40 -76.0800
41 -76.2233 42 -76.0890 43 -75.7426 44 -76.1706 45 -76.2704
46 -76.1727 47 -76.5774 48 -75.5093 49 -75.9757 50 -76.1047
51 -76.0575 52 -76.4708 53 -76.1832 54 -76.1581 55 -76.1885
56 -76.0695 57 -76.2540 58 -76.0703 59 -76.2921 60 -76.1075
61 -76.0645 62 -76.3944 63 -75.5090 64 -76.4494 65 -76.1316
66 -76.8266 67 -76.5417 68 -76.3798 69 -76.1159 70 -76.5021
71 -76.0907 72 -76.3088 73 -76.0737 74 -76.4697 75 -76.2429
76 -76.6479 77 -76.2650 78 -76.2816 79 -75.5347 80 -76.0699
81 -76.0920 82 -76.5143 83 -76.5317 84 -76.1939 85 -76.1565
86 -76.8627 87 -76.0693 88 -76.4842 89 -76.0575 90 -76.4029
91 -76.1585 92 -76.2923 93 -76.1704 94 -76.2149 95 -76.3969
96 -76.3541 97 -76.2465 98 -76.2655 99 -75.8925 100 -75.4620
101 -74.4286 102 -38.9690 103 -40.7099 104 -39.0076 105 -40.6760
106 -38.9790 107 -40.7485 108 -39.0103 109 -40.7391 110 -40.3466
111 -40.2774 112 -40.4899 113 -40.1283 114 -39.9685 115 -39.4726
116 -37.3259 117 -38.4289
E-fermi : -0.7878 XC(G=0): -6.1580 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3314 2.00000
2 -21.8349 2.00000
3 -21.7513 2.00000
4 -21.6404 2.00000
5 -21.6060 2.00000
6 -21.5160 2.00000
7 -21.4862 2.00000
8 -21.4550 2.00000
9 -21.4132 2.00000
10 -21.4098 2.00000
11 -21.3744 2.00000
12 -21.3416 2.00000
13 -21.2800 2.00000
14 -21.1435 2.00000
15 -21.0830 2.00000
16 -21.0597 2.00000
17 -21.0426 2.00000
18 -20.9991 2.00000
19 -20.9865 2.00000
20 -20.9469 2.00000
21 -20.8872 2.00000
22 -20.8271 2.00000
23 -20.8115 2.00000
24 -20.7264 2.00000
25 -20.6687 2.00000
26 -20.5777 2.00000
27 -20.5494 2.00000
28 -20.5071 2.00000
29 -20.4878 2.00000
30 -20.4540 2.00000
31 -20.4161 2.00000
32 -20.3634 2.00000
33 -20.3310 2.00000
34 -20.2823 2.00000
35 -20.2379 2.00000
36 -20.2051 2.00000
37 -20.1853 2.00000
38 -20.1773 2.00000
39 -20.1546 2.00000
40 -20.0913 2.00000
41 -20.0661 2.00000
42 -20.0471 2.00000
43 -20.0265 2.00000
44 -19.9866 2.00000
45 -19.9644 2.00000
46 -19.9328 2.00000
47 -19.9220 2.00000
48 -19.8901 2.00000
49 -19.8801 2.00000
50 -19.8696 2.00000
51 -19.8479 2.00000
52 -19.8381 2.00000
53 -19.8235 2.00000
54 -19.8149 2.00000
55 -19.8068 2.00000
56 -19.7889 2.00000
57 -19.7577 2.00000
58 -19.7346 2.00000
59 -19.7227 2.00000
60 -19.7104 2.00000
61 -19.7007 2.00000
62 -19.6887 2.00000
63 -19.6880 2.00000
64 -19.6795 2.00000
65 -19.6143 2.00000
66 -19.5866 2.00000
67 -19.5610 2.00000
68 -19.4234 2.00000
69 -19.3710 2.00000
70 -16.8848 2.00000
71 -11.6822 2.00000
72 -11.2328 2.00000
73 -11.1343 2.00000
74 -10.9192 2.00000
75 -10.8849 2.00000
76 -10.8191 2.00000
77 -10.8018 2.00000
78 -10.7833 2.00000
79 -10.7689 2.00000
80 -10.5867 2.00000
81 -10.4447 2.00000
82 -10.0337 2.00000
83 -10.0055 2.00000
84 -9.9950 2.00000
85 -9.9258 2.00000
86 -9.9011 2.00000
87 -9.8713 2.00000
88 -9.8361 2.00000
89 -9.7626 2.00000
90 -9.6694 2.00000
91 -9.6385 2.00000
92 -9.3136 2.00000
93 -9.0721 2.00000
94 -8.9968 2.00000
95 -8.9675 2.00000
96 -8.8826 2.00000
97 -8.8526 2.00000
98 -8.7781 2.00000
99 -8.7704 2.00000
100 -8.7197 2.00000
101 -8.6384 2.00000
102 -8.6007 2.00000
103 -8.4519 2.00000
104 -8.4125 2.00000
105 -8.3676 2.00000
106 -8.2920 2.00000
107 -8.2126 2.00000
108 -8.1328 2.00000
109 -8.1266 2.00000
110 -8.0758 2.00000
111 -8.0645 2.00000
112 -8.0291 2.00000
113 -7.9880 2.00000
114 -7.9722 2.00000
115 -7.9499 2.00000
116 -7.9294 2.00000
117 -7.9155 2.00000
118 -7.8979 2.00000
119 -7.8689 2.00000
120 -7.8651 2.00000
121 -7.7974 2.00000
122 -7.7817 2.00000
123 -7.7559 2.00000
124 -7.7160 2.00000
125 -7.6842 2.00000
126 -7.6659 2.00000
127 -7.6163 2.00000
128 -7.5811 2.00000
129 -7.5497 2.00000
130 -7.5117 2.00000
131 -7.4933 2.00000
132 -7.4758 2.00000
133 -7.4461 2.00000
134 -7.4376 2.00000
135 -7.3574 2.00000
136 -7.3041 2.00000
137 -7.2902 2.00000
138 -7.0802 2.00000
139 -6.9957 2.00000
140 -6.8291 2.00000
141 -6.5046 2.00000
142 -6.2154 2.00000
143 -6.0645 2.00000
144 -5.8915 2.00000
145 -5.7847 2.00000
146 -5.7611 2.00000
147 -5.7038 2.00000
148 -5.6508 2.00000
149 -5.6160 2.00000
150 -5.5756 2.00000
151 -5.5497 2.00000
152 -5.5422 2.00000
153 -5.5045 2.00000
154 -5.4752 2.00000
155 -5.4275 2.00000
156 -5.4197 2.00000
157 -5.4109 2.00000
158 -5.3975 2.00000
159 -5.3629 2.00000
160 -5.3527 2.00000
161 -5.3145 2.00000
162 -5.2882 2.00000
163 -5.2568 2.00000
164 -5.2413 2.00000
165 -5.2225 2.00000
166 -5.1755 2.00000
167 -5.1429 2.00000
168 -5.0715 2.00000
169 -5.0617 2.00000
170 -5.0455 2.00000
171 -5.0132 2.00000
172 -4.9908 2.00000
173 -4.9598 2.00000
174 -4.9507 2.00000
175 -4.9309 2.00000
176 -4.9104 2.00000
177 -4.8829 2.00000
178 -4.8419 2.00000
179 -4.8144 2.00000
180 -4.7940 2.00000
181 -4.7748 2.00000
182 -4.7705 2.00000
183 -4.7404 2.00000
184 -4.7129 2.00000
185 -4.6914 2.00000
186 -4.6745 2.00000
187 -4.6713 2.00000
188 -4.6461 2.00000
189 -4.6226 2.00000
190 -4.5899 2.00000
191 -4.5530 2.00000
192 -4.5382 2.00000
193 -4.5188 2.00000
194 -4.5096 2.00000
195 -4.4727 2.00000
196 -4.4617 2.00000
197 -4.4200 2.00000
198 -4.3920 2.00000
199 -4.3879 2.00000
200 -4.3566 2.00000
201 -4.3178 2.00000
202 -4.3013 2.00000
203 -4.2892 2.00000
204 -4.2556 2.00000
205 -4.2457 2.00000
206 -4.2350 2.00000
207 -4.2073 2.00000
208 -4.1835 2.00000
209 -4.1684 2.00000
210 -4.1499 2.00000
211 -4.1181 2.00000
212 -4.1037 2.00000
213 -4.0874 2.00000
214 -4.0135 2.00000
215 -3.9883 2.00000
216 -3.9810 2.00000
217 -3.9239 2.00000
218 -3.9138 2.00000
219 -3.9023 2.00000
220 -3.8816 2.00000
221 -3.8675 2.00000
222 -3.8310 2.00000
223 -3.7978 2.00000
224 -3.7604 2.00000
225 -3.7534 2.00000
226 -3.7449 2.00000
227 -3.7369 2.00000
228 -3.7117 2.00000
229 -3.6889 2.00000
230 -3.6711 2.00000
231 -3.6407 2.00000
232 -3.6274 2.00000
233 -3.6044 2.00000
234 -3.5657 2.00000
235 -3.5548 2.00000
236 -3.5391 2.00000
237 -3.5154 2.00000
238 -3.4923 2.00000
239 -3.4837 2.00000
240 -3.4473 2.00000
241 -3.4375 2.00000
242 -3.4063 2.00000
243 -3.3821 2.00000
244 -3.3551 2.00000
245 -3.3178 2.00000
246 -3.3167 2.00000
247 -3.3018 2.00000
248 -3.2483 2.00000
249 -3.2322 2.00000
250 -3.2227 2.00000
251 -3.2147 2.00000
252 -3.1711 2.00000
253 -3.1546 2.00000
254 -3.1380 2.00000
255 -3.1226 2.00000
256 -3.0894 2.00000
257 -3.0761 2.00000
258 -3.0524 2.00000
259 -3.0387 2.00000
260 -3.0165 2.00000
261 -3.0128 2.00000
262 -2.9847 2.00000
263 -2.9794 2.00000
264 -2.9693 2.00000
265 -2.9212 2.00000
266 -2.8576 2.00000
267 -2.8349 2.00000
268 -2.8247 2.00000
269 -2.7953 2.00000
270 -2.7333 2.00000
271 -2.6936 2.00000
272 -2.6859 2.00000
273 -2.6497 2.00000
274 -2.5958 2.00000
275 -2.5308 2.00000
276 -2.5287 2.00000
277 -2.4679 2.00000
278 -2.4560 2.00000
279 -1.6087 2.00000
280 -0.9562 1.99998
281 2.1896 -0.00000
282 3.0023 -0.00000
283 3.1372 -0.00000
284 3.6673 -0.00000
285 3.7254 -0.00000
286 4.4031 -0.00000
287 4.4118 -0.00000
288 4.4307 -0.00000
289 4.5576 0.00000
290 4.5954 0.00000
291 4.7125 0.00000
292 4.8453 0.00000
293 5.0043 0.00000
294 5.1247 0.00000
295 5.2085 0.00000
296 5.2320 0.00000
297 5.3125 0.00000
298 5.3263 0.00000
299 5.3979 0.00000
300 5.4501 0.00000
301 5.4725 0.00000
302 5.5398 0.00000
303 5.6839 0.00000
304 5.7378 0.00000
305 5.7772 0.00000
306 5.8651 0.00000
307 5.8974 0.00000
308 5.9762 0.00000
309 6.0272 0.00000
310 6.1012 0.00000
311 6.1344 0.00000
312 6.1860 0.00000
313 6.2256 0.00000
314 6.2659 0.00000
315 6.2802 0.00000
316 6.2986 0.00000
317 6.3440 0.00000
318 6.3577 0.00000
319 6.4039 0.00000
320 6.4266 0.00000
321 6.4603 0.00000
322 6.5265 0.00000
323 6.5376 0.00000
324 6.5858 0.00000
325 6.6156 0.00000
326 6.6334 0.00000
327 6.6893 0.00000
328 6.7073 0.00000
329 6.7341 0.00000
330 6.7740 0.00000
331 6.7884 0.00000
332 6.8199 0.00000
333 6.8268 0.00000
334 6.8649 0.00000
335 6.9167 0.00000
336 6.9285 0.00000
337 6.9326 0.00000
338 6.9806 0.00000
339 7.0268 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3133 2.00000
2 -21.8418 2.00000
3 -21.7549 2.00000
4 -21.6630 2.00000
5 -21.5592 2.00000
6 -21.5503 2.00000
7 -21.5281 2.00000
8 -21.4311 2.00000
9 -21.3861 2.00000
10 -21.3440 2.00000
11 -21.3199 2.00000
12 -21.3029 2.00000
13 -21.2916 2.00000
14 -21.2851 2.00000
15 -21.2326 2.00000
16 -21.1609 2.00000
17 -21.1370 2.00000
18 -21.0193 2.00000
19 -20.8815 2.00000
20 -20.8515 2.00000
21 -20.8126 2.00000
22 -20.7810 2.00000
23 -20.7635 2.00000
24 -20.6617 2.00000
25 -20.6533 2.00000
26 -20.6067 2.00000
27 -20.5827 2.00000
28 -20.5509 2.00000
29 -20.5025 2.00000
30 -20.4513 2.00000
31 -20.3792 2.00000
32 -20.3531 2.00000
33 -20.2757 2.00000
34 -20.2629 2.00000
35 -20.2315 2.00000
36 -20.2278 2.00000
37 -20.1918 2.00000
38 -20.1717 2.00000
39 -20.1249 2.00000
40 -20.1012 2.00000
41 -20.0379 2.00000
42 -20.0314 2.00000
43 -20.0111 2.00000
44 -19.9885 2.00000
45 -19.9592 2.00000
46 -19.9507 2.00000
47 -19.9374 2.00000
48 -19.9074 2.00000
49 -19.8898 2.00000
50 -19.8711 2.00000
51 -19.8608 2.00000
52 -19.8372 2.00000
53 -19.8330 2.00000
54 -19.8163 2.00000
55 -19.8029 2.00000
56 -19.7815 2.00000
57 -19.7711 2.00000
58 -19.7572 2.00000
59 -19.7461 2.00000
60 -19.7306 2.00000
61 -19.7086 2.00000
62 -19.6994 2.00000
63 -19.6909 2.00000
64 -19.6822 2.00000
65 -19.6044 2.00000
66 -19.5854 2.00000
67 -19.5669 2.00000
68 -19.4287 2.00000
69 -19.3708 2.00000
70 -16.8849 2.00000
71 -11.4602 2.00000
72 -11.3510 2.00000
73 -11.1486 2.00000
74 -11.0117 2.00000
75 -10.9553 2.00000
76 -10.7787 2.00000
77 -10.6738 2.00000
78 -10.6038 2.00000
79 -10.5827 2.00000
80 -10.5396 2.00000
81 -10.5091 2.00000
82 -10.4476 2.00000
83 -10.4144 2.00000
84 -10.2939 2.00000
85 -9.9552 2.00000
86 -9.8931 2.00000
87 -9.8549 2.00000
88 -9.7107 2.00000
89 -9.3781 2.00000
90 -9.2512 2.00000
91 -9.2230 2.00000
92 -9.1989 2.00000
93 -9.1862 2.00000
94 -9.1518 2.00000
95 -9.1059 2.00000
96 -9.0832 2.00000
97 -9.0139 2.00000
98 -8.8870 2.00000
99 -8.7881 2.00000
100 -8.7560 2.00000
101 -8.6552 2.00000
102 -8.5289 2.00000
103 -8.4932 2.00000
104 -8.4294 2.00000
105 -8.2890 2.00000
106 -8.2728 2.00000
107 -8.2284 2.00000
108 -8.1796 2.00000
109 -8.1210 2.00000
110 -8.0660 2.00000
111 -8.0567 2.00000
112 -8.0480 2.00000
113 -7.9833 2.00000
114 -7.9614 2.00000
115 -7.9227 2.00000
116 -7.9099 2.00000
117 -7.8914 2.00000
118 -7.8803 2.00000
119 -7.8664 2.00000
120 -7.7984 2.00000
121 -7.7915 2.00000
122 -7.7360 2.00000
123 -7.7291 2.00000
124 -7.7250 2.00000
125 -7.6759 2.00000
126 -7.6658 2.00000
127 -7.6456 2.00000
128 -7.6272 2.00000
129 -7.5537 2.00000
130 -7.5345 2.00000
131 -7.4949 2.00000
132 -7.4758 2.00000
133 -7.4519 2.00000
134 -7.4226 2.00000
135 -7.4145 2.00000
136 -7.3487 2.00000
137 -7.3077 2.00000
138 -7.0627 2.00000
139 -6.9837 2.00000
140 -6.8192 2.00000
141 -6.5491 2.00000
142 -6.2074 2.00000
143 -5.9911 2.00000
144 -5.9311 2.00000
145 -5.7598 2.00000
146 -5.7422 2.00000
147 -5.7313 2.00000
148 -5.7093 2.00000
149 -5.6205 2.00000
150 -5.5764 2.00000
151 -5.5682 2.00000
152 -5.5504 2.00000
153 -5.5164 2.00000
154 -5.4813 2.00000
155 -5.4407 2.00000
156 -5.3846 2.00000
157 -5.3411 2.00000
158 -5.3284 2.00000
159 -5.3194 2.00000
160 -5.3001 2.00000
161 -5.2874 2.00000
162 -5.2468 2.00000
163 -5.2162 2.00000
164 -5.2011 2.00000
165 -5.1918 2.00000
166 -5.1699 2.00000
167 -5.1391 2.00000
168 -5.1369 2.00000
169 -5.0990 2.00000
170 -5.0783 2.00000
171 -5.0593 2.00000
172 -5.0253 2.00000
173 -5.0064 2.00000
174 -4.9868 2.00000
175 -4.9775 2.00000
176 -4.9131 2.00000
177 -4.9017 2.00000
178 -4.8910 2.00000
179 -4.8609 2.00000
180 -4.8123 2.00000
181 -4.7884 2.00000
182 -4.7511 2.00000
183 -4.7290 2.00000
184 -4.7143 2.00000
185 -4.6943 2.00000
186 -4.6695 2.00000
187 -4.6533 2.00000
188 -4.6168 2.00000
189 -4.5763 2.00000
190 -4.5617 2.00000
191 -4.5549 2.00000
192 -4.5339 2.00000
193 -4.5269 2.00000
194 -4.4912 2.00000
195 -4.4543 2.00000
196 -4.4245 2.00000
197 -4.4037 2.00000
198 -4.3833 2.00000
199 -4.3769 2.00000
200 -4.3377 2.00000
201 -4.3216 2.00000
202 -4.2820 2.00000
203 -4.2622 2.00000
204 -4.2456 2.00000
205 -4.2188 2.00000
206 -4.2077 2.00000
207 -4.1875 2.00000
208 -4.1715 2.00000
209 -4.1418 2.00000
210 -4.1273 2.00000
211 -4.1142 2.00000
212 -4.0853 2.00000
213 -4.0723 2.00000
214 -4.0569 2.00000
215 -4.0173 2.00000
216 -4.0073 2.00000
217 -3.9614 2.00000
218 -3.9089 2.00000
219 -3.8861 2.00000
220 -3.8794 2.00000
221 -3.8603 2.00000
222 -3.8504 2.00000
223 -3.8316 2.00000
224 -3.8137 2.00000
225 -3.7959 2.00000
226 -3.7799 2.00000
227 -3.7380 2.00000
228 -3.7337 2.00000
229 -3.7017 2.00000
230 -3.6886 2.00000
231 -3.6796 2.00000
232 -3.6469 2.00000
233 -3.6213 2.00000
234 -3.5896 2.00000
235 -3.5672 2.00000
236 -3.5507 2.00000
237 -3.5394 2.00000
238 -3.5250 2.00000
239 -3.4975 2.00000
240 -3.4354 2.00000
241 -3.3790 2.00000
242 -3.3493 2.00000
243 -3.3409 2.00000
244 -3.3406 2.00000
245 -3.3120 2.00000
246 -3.3035 2.00000
247 -3.3003 2.00000
248 -3.2748 2.00000
249 -3.2577 2.00000
250 -3.2207 2.00000
251 -3.1835 2.00000
252 -3.1364 2.00000
253 -3.1268 2.00000
254 -3.1223 2.00000
255 -3.1116 2.00000
256 -3.0825 2.00000
257 -3.0797 2.00000
258 -3.0533 2.00000
259 -3.0236 2.00000
260 -3.0190 2.00000
261 -3.0044 2.00000
262 -2.9843 2.00000
263 -2.9718 2.00000
264 -2.9426 2.00000
265 -2.9154 2.00000
266 -2.8774 2.00000
267 -2.8637 2.00000
268 -2.8222 2.00000
269 -2.7800 2.00000
270 -2.7475 2.00000
271 -2.7279 2.00000
272 -2.6642 2.00000
273 -2.6449 2.00000
274 -2.6107 2.00000
275 -2.5532 2.00000
276 -2.5485 2.00000
277 -2.4990 2.00000
278 -2.4743 2.00000
279 -1.6001 2.00000
280 -0.9562 1.99990
281 2.3647 -0.00000
282 3.0291 -0.00000
283 3.5477 -0.00000
284 3.6230 -0.00000
285 3.7064 -0.00000
286 3.9515 -0.00000
287 4.1162 -0.00000
288 4.3864 -0.00000
289 4.5836 0.00000
290 4.6914 0.00000
291 4.7348 0.00000
292 4.7614 0.00000
293 4.8295 0.00000
294 4.9734 0.00000
295 5.0404 0.00000
296 5.1757 0.00000
297 5.2373 0.00000
298 5.4558 0.00000
299 5.5398 0.00000
300 5.5692 0.00000
301 5.6173 0.00000
302 5.6794 0.00000
303 5.7113 0.00000
304 5.7328 0.00000
305 5.7568 0.00000
306 5.8805 0.00000
307 5.9190 0.00000
308 5.9743 0.00000
309 6.0464 0.00000
310 6.1150 0.00000
311 6.1372 0.00000
312 6.1450 0.00000
313 6.2237 0.00000
314 6.2504 0.00000
315 6.2894 0.00000
316 6.3466 0.00000
317 6.3720 0.00000
318 6.3938 0.00000
319 6.4330 0.00000
320 6.4887 0.00000
321 6.5162 0.00000
322 6.5512 0.00000
323 6.5755 0.00000
324 6.6139 0.00000
325 6.6508 0.00000
326 6.6773 0.00000
327 6.7150 0.00000
328 6.7514 0.00000
329 6.7576 0.00000
330 6.7718 0.00000
331 6.8223 0.00000
332 6.8430 0.00000
333 6.8504 0.00000
334 6.8908 0.00000
335 6.9094 0.00000
336 6.9408 0.00000
337 6.9590 0.00000
338 6.9788 0.00000
339 7.0286 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.3186 2.00000
2 -21.8059 2.00000
3 -21.7391 2.00000
4 -21.6757 2.00000
5 -21.6057 2.00000
6 -21.5490 2.00000
7 -21.5313 2.00000
8 -21.4327 2.00000
9 -21.3694 2.00000
10 -21.3429 2.00000
11 -21.3220 2.00000
12 -21.2847 2.00000
13 -21.2673 2.00000
14 -21.2561 2.00000
15 -21.2481 2.00000
16 -21.2195 2.00000
17 -21.1804 2.00000
18 -20.9660 2.00000
19 -20.9330 2.00000
20 -20.8618 2.00000
21 -20.8282 2.00000
22 -20.7589 2.00000
23 -20.7094 2.00000
24 -20.6543 2.00000
25 -20.6287 2.00000
26 -20.6125 2.00000
27 -20.5687 2.00000
28 -20.5393 2.00000
29 -20.5252 2.00000
30 -20.4863 2.00000
31 -20.4200 2.00000
32 -20.3280 2.00000
33 -20.3034 2.00000
34 -20.2631 2.00000
35 -20.2438 2.00000
36 -20.2234 2.00000
37 -20.1843 2.00000
38 -20.1596 2.00000
39 -20.1119 2.00000
40 -20.0835 2.00000
41 -20.0501 2.00000
42 -20.0299 2.00000
43 -20.0019 2.00000
44 -19.9902 2.00000
45 -19.9621 2.00000
46 -19.9297 2.00000
47 -19.8954 2.00000
48 -19.8927 2.00000
49 -19.8778 2.00000
50 -19.8659 2.00000
51 -19.8552 2.00000
52 -19.8449 2.00000
53 -19.8362 2.00000
54 -19.8213 2.00000
55 -19.8071 2.00000
56 -19.7925 2.00000
57 -19.7798 2.00000
58 -19.7655 2.00000
59 -19.7562 2.00000
60 -19.7392 2.00000
61 -19.7058 2.00000
62 -19.6887 2.00000
63 -19.6801 2.00000
64 -19.6610 2.00000
65 -19.6561 2.00000
66 -19.6285 2.00000
67 -19.5502 2.00000
68 -19.4223 2.00000
69 -19.3711 2.00000
70 -16.8849 2.00000
71 -11.4876 2.00000
72 -11.4062 2.00000
73 -11.1674 2.00000
74 -11.0238 2.00000
75 -10.8004 2.00000
76 -10.7624 2.00000
77 -10.6326 2.00000
78 -10.6155 2.00000
79 -10.5647 2.00000
80 -10.5125 2.00000
81 -10.4901 2.00000
82 -10.4836 2.00000
83 -10.4423 2.00000
84 -10.3515 2.00000
85 -9.9757 2.00000
86 -9.9496 2.00000
87 -9.7811 2.00000
88 -9.7218 2.00000
89 -9.3612 2.00000
90 -9.2700 2.00000
91 -9.2327 2.00000
92 -9.2002 2.00000
93 -9.1816 2.00000
94 -9.1252 2.00000
95 -9.1151 2.00000
96 -9.0981 2.00000
97 -9.0291 2.00000
98 -8.8366 2.00000
99 -8.7328 2.00000
100 -8.6032 2.00000
101 -8.5399 2.00000
102 -8.4730 2.00000
103 -8.4622 2.00000
104 -8.4346 2.00000
105 -8.3794 2.00000
106 -8.3613 2.00000
107 -8.3403 2.00000
108 -8.3166 2.00000
109 -8.2015 2.00000
110 -8.1451 2.00000
111 -8.0840 2.00000
112 -8.0676 2.00000
113 -8.0014 2.00000
114 -7.9492 2.00000
115 -7.9399 2.00000
116 -7.9089 2.00000
117 -7.8717 2.00000
118 -7.8526 2.00000
119 -7.8333 2.00000
120 -7.8056 2.00000
121 -7.7935 2.00000
122 -7.7530 2.00000
123 -7.7140 2.00000
124 -7.7049 2.00000
125 -7.6874 2.00000
126 -7.6597 2.00000
127 -7.6439 2.00000
128 -7.6042 2.00000
129 -7.5794 2.00000
130 -7.5390 2.00000
131 -7.5302 2.00000
132 -7.5075 2.00000
133 -7.4414 2.00000
134 -7.3971 2.00000
135 -7.3720 2.00000
136 -7.3623 2.00000
137 -7.2994 2.00000
138 -7.0680 2.00000
139 -6.9954 2.00000
140 -6.8346 2.00000
141 -6.4981 2.00000
142 -6.1923 2.00000
143 -6.0504 2.00000
144 -5.9062 2.00000
145 -5.8205 2.00000
146 -5.6706 2.00000
147 -5.6167 2.00000
148 -5.6036 2.00000
149 -5.5754 2.00000
150 -5.5609 2.00000
151 -5.5487 2.00000
152 -5.5143 2.00000
153 -5.4958 2.00000
154 -5.4819 2.00000
155 -5.4612 2.00000
156 -5.4376 2.00000
157 -5.4120 2.00000
158 -5.4024 2.00000
159 -5.3427 2.00000
160 -5.3211 2.00000
161 -5.3033 2.00000
162 -5.2664 2.00000
163 -5.2220 2.00000
164 -5.1930 2.00000
165 -5.1564 2.00000
166 -5.1505 2.00000
167 -5.1338 2.00000
168 -5.0999 2.00000
169 -5.0623 2.00000
170 -5.0564 2.00000
171 -5.0405 2.00000
172 -5.0299 2.00000
173 -5.0098 2.00000
174 -4.9574 2.00000
175 -4.9346 2.00000
176 -4.9173 2.00000
177 -4.8803 2.00000
178 -4.8658 2.00000
179 -4.8365 2.00000
180 -4.8086 2.00000
181 -4.7877 2.00000
182 -4.7801 2.00000
183 -4.7427 2.00000
184 -4.7339 2.00000
185 -4.7234 2.00000
186 -4.7072 2.00000
187 -4.6717 2.00000
188 -4.6657 2.00000
189 -4.6161 2.00000
190 -4.5938 2.00000
191 -4.5825 2.00000
192 -4.5452 2.00000
193 -4.5306 2.00000
194 -4.4955 2.00000
195 -4.4536 2.00000
196 -4.4332 2.00000
197 -4.4191 2.00000
198 -4.3535 2.00000
199 -4.3493 2.00000
200 -4.3134 2.00000
201 -4.3079 2.00000
202 -4.2729 2.00000
203 -4.2385 2.00000
204 -4.2349 2.00000
205 -4.2066 2.00000
206 -4.1971 2.00000
207 -4.1793 2.00000
208 -4.1513 2.00000
209 -4.1315 2.00000
210 -4.1259 2.00000
211 -4.1154 2.00000
212 -4.0695 2.00000
213 -4.0619 2.00000
214 -4.0465 2.00000
215 -4.0211 2.00000
216 -4.0145 2.00000
217 -3.9916 2.00000
218 -3.9596 2.00000
219 -3.9409 2.00000
220 -3.9168 2.00000
221 -3.9092 2.00000
222 -3.8841 2.00000
223 -3.8373 2.00000
224 -3.8039 2.00000
225 -3.7810 2.00000
226 -3.7727 2.00000
227 -3.7405 2.00000
228 -3.7021 2.00000
229 -3.6911 2.00000
230 -3.6722 2.00000
231 -3.6556 2.00000
232 -3.6269 2.00000
233 -3.6042 2.00000
234 -3.5893 2.00000
235 -3.5765 2.00000
236 -3.5511 2.00000
237 -3.4883 2.00000
238 -3.4588 2.00000
239 -3.4436 2.00000
240 -3.4215 2.00000
241 -3.3916 2.00000
242 -3.3818 2.00000
243 -3.3690 2.00000
244 -3.3229 2.00000
245 -3.3000 2.00000
246 -3.2933 2.00000
247 -3.2758 2.00000
248 -3.2638 2.00000
249 -3.2534 2.00000
250 -3.2459 2.00000
251 -3.2171 2.00000
252 -3.1898 2.00000
253 -3.1626 2.00000
254 -3.1428 2.00000
255 -3.1245 2.00000
256 -3.1065 2.00000
257 -3.0959 2.00000
258 -3.0809 2.00000
259 -3.0534 2.00000
260 -3.0181 2.00000
261 -2.9886 2.00000
262 -2.9693 2.00000
263 -2.9640 2.00000
264 -2.9454 2.00000
265 -2.9263 2.00000
266 -2.8836 2.00000
267 -2.8560 2.00000
268 -2.8293 2.00000
269 -2.7855 2.00000
270 -2.7296 2.00000
271 -2.6957 2.00000
272 -2.6796 2.00000
273 -2.6492 2.00000
274 -2.6441 2.00000
275 -2.5332 2.00000
276 -2.5087 2.00000
277 -2.5019 2.00000
278 -2.4762 2.00000
279 -1.6092 2.00000
280 -0.9562 1.99999
281 2.3479 -0.00000
282 3.1442 -0.00000
283 3.5527 -0.00000
284 3.6062 -0.00000
285 3.6741 -0.00000
286 3.8116 -0.00000
287 4.1132 -0.00000
288 4.2243 -0.00000
289 4.5779 0.00000
290 4.6986 0.00000
291 4.7412 0.00000
292 4.7532 0.00000
293 4.8398 0.00000
294 5.0529 0.00000
295 5.1544 0.00000
296 5.3145 0.00000
297 5.3273 0.00000
298 5.4804 0.00000
299 5.5527 0.00000
300 5.5593 0.00000
301 5.5720 0.00000
302 5.6543 0.00000
303 5.6799 0.00000
304 5.7142 0.00000
305 5.7785 0.00000
306 5.8619 0.00000
307 5.8772 0.00000
308 5.9230 0.00000
309 6.0013 0.00000
310 6.0295 0.00000
311 6.0949 0.00000
312 6.1671 0.00000
313 6.1977 0.00000
314 6.2398 0.00000
315 6.3336 0.00000
316 6.3785 0.00000
317 6.4070 0.00000
318 6.4327 0.00000
319 6.4506 0.00000
320 6.4606 0.00000
321 6.5042 0.00000
322 6.5278 0.00000
323 6.5538 0.00000
324 6.5900 0.00000
325 6.6126 0.00000
326 6.6454 0.00000
327 6.6690 0.00000
328 6.7268 0.00000
329 6.7479 0.00000
330 6.7863 0.00000
331 6.8179 0.00000
332 6.8397 0.00000
333 6.8675 0.00000
334 6.8905 0.00000
335 6.9227 0.00000
336 6.9645 0.00000
337 7.0049 0.00000
338 7.0250 0.00000
339 7.0586 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.3018 2.00000
2 -21.8084 2.00000
3 -21.6897 2.00000
4 -21.6766 2.00000
5 -21.6136 2.00000
6 -21.5407 2.00000
7 -21.5382 2.00000
8 -21.4731 2.00000
9 -21.4656 2.00000
10 -21.4178 2.00000
11 -21.3733 2.00000
12 -21.3129 2.00000
13 -21.2824 2.00000
14 -21.2125 2.00000
15 -21.1714 2.00000
16 -21.1382 2.00000
17 -21.0568 2.00000
18 -21.0144 2.00000
19 -20.9794 2.00000
20 -20.8853 2.00000
21 -20.8708 2.00000
22 -20.7938 2.00000
23 -20.7492 2.00000
24 -20.6675 2.00000
25 -20.6381 2.00000
26 -20.6040 2.00000
27 -20.5135 2.00000
28 -20.4952 2.00000
29 -20.4550 2.00000
30 -20.4220 2.00000
31 -20.3782 2.00000
32 -20.3390 2.00000
33 -20.3195 2.00000
34 -20.2816 2.00000
35 -20.2169 2.00000
36 -20.1510 2.00000
37 -20.1451 2.00000
38 -20.1156 2.00000
39 -20.1059 2.00000
40 -20.1010 2.00000
41 -20.0752 2.00000
42 -20.0638 2.00000
43 -20.0050 2.00000
44 -19.9995 2.00000
45 -19.9748 2.00000
46 -19.9489 2.00000
47 -19.9448 2.00000
48 -19.8939 2.00000
49 -19.8814 2.00000
50 -19.8712 2.00000
51 -19.8579 2.00000
52 -19.8424 2.00000
53 -19.8327 2.00000
54 -19.8293 2.00000
55 -19.8047 2.00000
56 -19.7918 2.00000
57 -19.7740 2.00000
58 -19.7667 2.00000
59 -19.7545 2.00000
60 -19.7521 2.00000
61 -19.7468 2.00000
62 -19.7319 2.00000
63 -19.6711 2.00000
64 -19.6553 2.00000
65 -19.6470 2.00000
66 -19.6260 2.00000
67 -19.5559 2.00000
68 -19.4269 2.00000
69 -19.3708 2.00000
70 -16.8849 2.00000
71 -11.3173 2.00000
72 -11.1748 2.00000
73 -11.1147 2.00000
74 -11.0575 2.00000
75 -11.0404 2.00000
76 -10.8458 2.00000
77 -10.7869 2.00000
78 -10.7433 2.00000
79 -10.6994 2.00000
80 -10.6528 2.00000
81 -10.4544 2.00000
82 -10.3358 2.00000
83 -10.2847 2.00000
84 -10.2598 2.00000
85 -9.9449 2.00000
86 -9.8542 2.00000
87 -9.8108 2.00000
88 -9.7057 2.00000
89 -9.4733 2.00000
90 -9.4128 2.00000
91 -9.3242 2.00000
92 -9.2329 2.00000
93 -9.1294 2.00000
94 -9.0747 2.00000
95 -9.0426 2.00000
96 -8.9214 2.00000
97 -8.8616 2.00000
98 -8.7634 2.00000
99 -8.7445 2.00000
100 -8.6994 2.00000
101 -8.6847 2.00000
102 -8.5175 2.00000
103 -8.4868 2.00000
104 -8.4630 2.00000
105 -8.3865 2.00000
106 -8.3557 2.00000
107 -8.3488 2.00000
108 -8.3132 2.00000
109 -8.3025 2.00000
110 -8.1499 2.00000
111 -8.0530 2.00000
112 -7.9922 2.00000
113 -7.9852 2.00000
114 -7.9219 2.00000
115 -7.8900 2.00000
116 -7.8773 2.00000
117 -7.8601 2.00000
118 -7.8497 2.00000
119 -7.8387 2.00000
120 -7.8032 2.00000
121 -7.7870 2.00000
122 -7.7698 2.00000
123 -7.7390 2.00000
124 -7.7258 2.00000
125 -7.6832 2.00000
126 -7.6715 2.00000
127 -7.6402 2.00000
128 -7.6137 2.00000
129 -7.5981 2.00000
130 -7.5301 2.00000
131 -7.5204 2.00000
132 -7.5029 2.00000
133 -7.4624 2.00000
134 -7.4104 2.00000
135 -7.3947 2.00000
136 -7.3815 2.00000
137 -7.3147 2.00000
138 -7.0186 2.00000
139 -7.0077 2.00000
140 -6.8321 2.00000
141 -6.5497 2.00000
142 -6.2081 2.00000
143 -5.9606 2.00000
144 -5.9012 2.00000
145 -5.7611 2.00000
146 -5.6884 2.00000
147 -5.6485 2.00000
148 -5.6443 2.00000
149 -5.6122 2.00000
150 -5.5795 2.00000
151 -5.5585 2.00000
152 -5.5138 2.00000
153 -5.5076 2.00000
154 -5.4562 2.00000
155 -5.4362 2.00000
156 -5.3961 2.00000
157 -5.3619 2.00000
158 -5.3445 2.00000
159 -5.3323 2.00000
160 -5.3106 2.00000
161 -5.2780 2.00000
162 -5.2635 2.00000
163 -5.2350 2.00000
164 -5.2034 2.00000
165 -5.1831 2.00000
166 -5.1696 2.00000
167 -5.1504 2.00000
168 -5.1295 2.00000
169 -5.0969 2.00000
170 -5.0865 2.00000
171 -5.0447 2.00000
172 -5.0250 2.00000
173 -4.9850 2.00000
174 -4.9534 2.00000
175 -4.9113 2.00000
176 -4.8965 2.00000
177 -4.8843 2.00000
178 -4.8577 2.00000
179 -4.8494 2.00000
180 -4.8372 2.00000
181 -4.8019 2.00000
182 -4.7828 2.00000
183 -4.7685 2.00000
184 -4.7474 2.00000
185 -4.7369 2.00000
186 -4.7216 2.00000
187 -4.6836 2.00000
188 -4.6454 2.00000
189 -4.6325 2.00000
190 -4.6081 2.00000
191 -4.5737 2.00000
192 -4.5262 2.00000
193 -4.4786 2.00000
194 -4.4501 2.00000
195 -4.4413 2.00000
196 -4.4126 2.00000
197 -4.3860 2.00000
198 -4.3341 2.00000
199 -4.3250 2.00000
200 -4.3149 2.00000
201 -4.2702 2.00000
202 -4.2599 2.00000
203 -4.2480 2.00000
204 -4.2319 2.00000
205 -4.2006 2.00000
206 -4.1977 2.00000
207 -4.1731 2.00000
208 -4.1511 2.00000
209 -4.1444 2.00000
210 -4.1379 2.00000
211 -4.1164 2.00000
212 -4.1035 2.00000
213 -4.0534 2.00000
214 -4.0148 2.00000
215 -4.0074 2.00000
216 -3.9983 2.00000
217 -3.9825 2.00000
218 -3.9444 2.00000
219 -3.9279 2.00000
220 -3.9055 2.00000
221 -3.8811 2.00000
222 -3.8644 2.00000
223 -3.8462 2.00000
224 -3.8235 2.00000
225 -3.8088 2.00000
226 -3.7911 2.00000
227 -3.7659 2.00000
228 -3.7466 2.00000
229 -3.7326 2.00000
230 -3.7222 2.00000
231 -3.6903 2.00000
232 -3.6696 2.00000
233 -3.6358 2.00000
234 -3.6007 2.00000
235 -3.5782 2.00000
236 -3.5496 2.00000
237 -3.5260 2.00000
238 -3.4986 2.00000
239 -3.4616 2.00000
240 -3.4478 2.00000
241 -3.4083 2.00000
242 -3.3849 2.00000
243 -3.3669 2.00000
244 -3.3236 2.00000
245 -3.3157 2.00000
246 -3.2802 2.00000
247 -3.2643 2.00000
248 -3.2367 2.00000
249 -3.2213 2.00000
250 -3.1786 2.00000
251 -3.1686 2.00000
252 -3.1493 2.00000
253 -3.1395 2.00000
254 -3.1144 2.00000
255 -3.0926 2.00000
256 -3.0842 2.00000
257 -3.0769 2.00000
258 -3.0682 2.00000
259 -3.0554 2.00000
260 -3.0330 2.00000
261 -2.9902 2.00000
262 -2.9777 2.00000
263 -2.9567 2.00000
264 -2.9477 2.00000
265 -2.9002 2.00000
266 -2.8828 2.00000
267 -2.8674 2.00000
268 -2.8596 2.00000
269 -2.8057 2.00000
270 -2.7584 2.00000
271 -2.7217 2.00000
272 -2.7082 2.00000
273 -2.6064 2.00000
274 -2.5907 2.00000
275 -2.5677 2.00000
276 -2.5518 2.00000
277 -2.5336 2.00000
278 -2.5060 2.00000
279 -1.6004 2.00000
280 -0.9563 2.00014
281 2.4345 -0.00000
282 3.3539 -0.00000
283 3.6040 -0.00000
284 3.7487 -0.00000
285 3.9901 -0.00000
286 4.0150 -0.00000
287 4.0391 -0.00000
288 4.0750 -0.00000
289 4.2938 -0.00000
290 4.4683 -0.00000
291 4.5004 -0.00000
292 4.6240 0.00000
293 4.7044 0.00000
294 4.8886 0.00000
295 4.9753 0.00000
296 5.1398 0.00000
297 5.1504 0.00000
298 5.2921 0.00000
299 5.3943 0.00000
300 5.4812 0.00000
301 5.5708 0.00000
302 5.6314 0.00000
303 5.7029 0.00000
304 5.8444 0.00000
305 5.8816 0.00000
306 5.9207 0.00000
307 6.0339 0.00000
308 6.0723 0.00000
309 6.1265 0.00000
310 6.1510 0.00000
311 6.2111 0.00000
312 6.3149 0.00000
313 6.3228 0.00000
314 6.3541 0.00000
315 6.3751 0.00000
316 6.4160 0.00000
317 6.4583 0.00000
318 6.4871 0.00000
319 6.5201 0.00000
320 6.5410 0.00000
321 6.5688 0.00000
322 6.5960 0.00000
323 6.6141 0.00000
324 6.6444 0.00000
325 6.6943 0.00000
326 6.7086 0.00000
327 6.7414 0.00000
328 6.7753 0.00000
329 6.8020 0.00000
330 6.8213 0.00000
331 6.8519 0.00000
332 6.8689 0.00000
333 6.8884 0.00000
334 6.8979 0.00000
335 6.9379 0.00000
336 6.9716 0.00000
337 6.9781 0.00000
338 6.9962 0.00000
339 7.0580 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
19.206 26.801 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.801 37.404 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.003 -0.005 7.987 -0.000 0.000 14.906 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.201 0.013 0.074 -0.082 -0.007 -0.033
-7.078 3.881 -0.119 -0.008 -0.042 0.047 0.004 0.019
0.201 -0.119 5.980 0.059 -0.118 -1.968 -0.016 0.046
0.013 -0.008 0.059 6.440 0.021 -0.016 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.016 0.046 0.668 0.005 -0.017
-0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57521.31087 57625.54993-69156.01228 -2.95125 314.17295 -137.12381
Hartree 67563.78879 67308.19855-56917.27482 25.16988 350.40410 -73.44514
E(xc) -2608.05168 -2606.39723 -2607.79244 0.66533 -0.15312 -0.19034
Local ************************118169.92072 -3.83121 -678.65043 175.72587
n-local -799.79180 -790.39118 -775.98704 -10.21467 -3.05719 -1.62021
augment 335.83608 330.34959 328.73728 0.47481 1.02738 2.33545
Kinetic 10535.70640 10450.32167 10425.26653 4.55474 15.23263 33.71920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.2067836 -32.3230313 -49.5448577 13.8676211 -1.0236833 -0.5989761
in kB -18.8752167 -23.2803929 -35.6842694 9.9880381 -0.7372993 -0.4314075
external PRESSURE = -25.9466263 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
-----------------------------------------------------------------------------------------------
0.445E+01 0.107E+02 0.739E+02 -.401E+01 -.988E+01 -.737E+02 -.444E+00 -.718E+00 -.701E-01 -.840E-04 -.131E-03 0.466E-05
0.226E+01 0.769E+01 0.232E+03 -.241E+01 -.747E+01 -.231E+03 0.758E-01 -.269E+00 -.341E+00 0.169E-04 -.480E-04 0.193E-03
0.410E+02 0.538E+02 -.457E+03 -.410E+02 -.549E+02 0.457E+03 -.142E+00 0.113E+01 -.589E-01 -.909E-04 -.929E-04 0.452E-03
0.226E+01 -.918E+01 0.508E+03 -.259E+01 0.118E+02 -.510E+03 0.319E+00 -.270E+01 0.144E+01 -.182E-04 -.187E-03 -.103E-03
0.167E+02 -.109E+01 -.757E+02 -.141E+02 0.211E+01 0.763E+02 -.281E+01 -.595E+00 -.116E+01 -.164E-03 -.607E-04 -.788E-04
0.814E+01 0.270E+00 0.375E+03 -.796E+01 -.970E-01 -.376E+03 -.190E+00 -.157E+00 0.267E+00 -.266E-04 -.939E-04 0.214E-03
-.108E+02 0.416E+01 -.219E+03 0.451E+01 -.187E+01 0.220E+03 0.626E+01 -.235E+01 -.907E+00 -.811E-05 -.147E-03 0.152E-04
-.254E+00 0.312E+00 0.751E+02 0.155E+00 -.472E+00 -.749E+02 0.430E-02 -.363E-01 0.646E-02 -.595E-04 0.880E-04 0.486E-04
-.383E+00 0.573E+01 0.228E+03 0.276E+00 -.538E+01 -.228E+03 0.827E-01 -.352E+00 -.273E+00 0.280E-04 0.305E-04 0.184E-03
0.828E+01 -.535E+02 -.459E+03 -.110E+02 0.540E+02 0.458E+03 0.279E+01 -.305E+00 0.905E+00 -.121E-04 0.177E-03 0.565E-03
0.305E+01 -.145E+02 0.509E+03 -.329E+01 0.171E+02 -.511E+03 0.244E+00 -.262E+01 0.159E+01 -.229E-04 0.227E-04 -.191E-03
0.109E+02 0.330E+01 -.101E+03 -.102E+02 -.360E+01 0.100E+03 -.388E+00 0.180E+00 0.601E+00 -.200E-03 0.867E-04 -.386E-04
0.662E+01 -.217E+01 0.374E+03 -.655E+01 0.217E+01 -.374E+03 -.715E-01 -.338E-01 0.348E+00 -.223E-04 0.850E-04 0.207E-03
0.171E+01 0.158E+02 -.273E+03 -.824E+00 -.155E+02 0.274E+03 -.943E+00 -.199E+00 -.107E+01 0.243E-04 0.152E-03 0.472E-04
-.362E+01 -.190E+01 0.813E+02 0.369E+01 0.144E+01 -.817E+02 -.385E-01 0.405E+00 0.215E+00 0.804E-04 -.119E-03 0.594E-05
-.643E+01 0.629E+01 0.227E+03 0.643E+01 -.600E+01 -.228E+03 0.794E-01 -.316E+00 0.213E+00 0.242E-05 -.386E-04 0.246E-03
-.470E+02 0.871E+02 -.488E+03 0.440E+02 -.834E+02 0.486E+03 0.303E+01 -.362E+01 0.237E+01 0.161E-04 -.180E-03 0.368E-03
-.579E+01 -.438E+01 0.511E+03 0.540E+01 0.717E+01 -.513E+03 0.443E+00 -.279E+01 0.155E+01 -.190E-05 -.195E-03 -.388E-04
0.199E+01 -.168E+02 -.661E+02 -.257E+01 0.180E+02 0.658E+02 0.367E+00 -.330E+00 0.168E+00 0.127E-03 -.256E-05 -.136E-03
-.125E+01 0.689E+00 0.381E+03 0.129E+01 -.672E+00 -.381E+03 -.126E-01 0.267E-01 -.357E+00 0.108E-03 -.948E-04 0.234E-03
-.806E+01 -.225E+02 -.226E+03 0.109E+02 0.224E+02 0.225E+03 -.297E+01 0.144E+00 0.147E+01 0.390E-04 -.119E-03 0.656E-04
-.275E+01 -.820E+01 0.749E+02 0.257E+01 0.724E+01 -.745E+02 0.126E+00 0.897E+00 -.245E+00 0.619E-04 0.122E-03 0.783E-04
0.526E-01 0.457E+01 0.233E+03 0.308E+00 -.435E+01 -.233E+03 -.304E+00 -.193E+00 0.222E+00 -.764E-05 0.979E-05 0.235E-03
-.250E+02 -.757E+02 -.470E+03 0.219E+02 0.775E+02 0.475E+03 0.297E+01 -.208E+01 -.419E+01 0.146E-03 0.294E-03 0.480E-03
-.654E+01 -.674E+01 0.512E+03 0.601E+01 0.953E+01 -.514E+03 0.567E+00 -.279E+01 0.157E+01 0.109E-04 0.338E-04 -.900E-04
-.357E+01 0.342E+01 -.103E+03 0.249E+01 -.492E+01 0.102E+03 0.144E+01 0.843E+00 0.243E+01 0.160E-03 0.234E-04 -.907E-05
-.264E+01 -.642E+01 0.385E+03 0.243E+01 0.606E+01 -.385E+03 0.212E+00 0.373E+00 -.997E-01 0.115E-03 0.122E-03 0.226E-03
-.232E+02 0.189E+02 -.280E+03 0.206E+02 -.191E+02 0.279E+03 0.267E+01 0.268E+00 0.975E+00 -.167E-04 0.124E-03 0.115E-03
-.277E+02 0.249E+02 -.550E+03 0.317E+02 -.245E+02 0.547E+03 -.411E+01 -.427E+00 0.263E+01 -.504E-04 -.912E-04 0.523E-03
0.624E+00 0.671E+02 -.567E+03 -.318E+01 -.652E+02 0.564E+03 0.260E+01 -.185E+01 0.265E+01 0.123E-03 -.321E-03 0.536E-03
0.827E+02 -.527E+02 -.578E+03 -.713E+02 0.495E+02 0.577E+03 -.118E+02 0.412E+01 0.335E+01 -.390E-04 0.453E-04 0.528E-03
0.763E+02 -.481E+02 0.903E+03 -.961E+02 0.411E+02 -.929E+03 0.198E+02 0.690E+01 0.256E+02 -.265E-04 0.136E-03 -.289E-03
0.515E+02 -.261E+02 -.114E+03 -.618E+02 0.383E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 -.203E-03 -.791E-04 -.203E-04
0.108E+03 0.533E+01 0.458E+03 -.132E+03 -.705E+01 -.458E+03 0.240E+02 0.174E+01 -.318E+00 -.301E-04 -.924E-04 0.242E-03
0.800E+02 0.955E+02 -.345E+03 -.879E+02 -.106E+03 0.326E+03 0.790E+01 0.105E+02 0.189E+02 -.244E-04 -.238E-03 0.320E-03
-.381E+02 0.794E+02 0.863E+03 0.315E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.145E+02 -.827E-04 -.387E-03 -.995E-04
-.629E+02 -.289E+02 0.700E+02 0.812E+02 0.385E+02 -.790E+02 -.184E+02 -.970E+01 0.885E+01 -.149E-03 -.177E-03 -.126E-03
-.858E+02 0.658E+01 0.448E+03 0.107E+03 -.915E+01 -.448E+03 -.211E+02 0.249E+01 -.128E+00 -.343E-04 -.630E-04 0.327E-03
0.105E+02 -.297E+02 -.638E+03 -.186E+01 0.167E+02 0.655E+03 -.857E+01 0.135E+02 -.163E+02 -.510E-04 -.149E-04 0.435E-03
0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.369E+01 0.230E+02 0.430E+01 -.754E-04 -.157E-03 0.334E-03
0.619E+02 -.730E+01 -.960E+02 -.760E+02 0.421E+01 0.803E+02 0.136E+02 0.242E+01 0.170E+02 0.143E-03 -.134E-03 -.887E-04
0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.637E+03 0.175E+01 -.212E+02 -.449E+01 -.870E-04 -.136E-03 0.287E-03
0.450E+02 -.807E+02 -.326E+03 -.504E+02 0.972E+02 0.342E+03 0.548E+01 -.165E+02 -.162E+02 -.141E-03 -.146E-03 0.795E-05
-.216E+02 0.973E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.906E+01 -.238E-04 -.822E-04 0.176E-04
0.772E+02 0.873E+02 -.862E+03 -.804E+02 -.711E+02 0.892E+03 0.320E+01 -.163E+02 -.307E+02 -.107E-03 -.858E-04 0.586E-03
-.256E+02 -.456E+02 0.303E+03 0.321E+02 0.587E+02 -.314E+03 -.655E+01 -.131E+02 0.106E+02 -.682E-04 -.107E-03 0.101E-03
-.632E+02 0.115E+03 -.937E+03 0.671E+02 -.122E+03 0.960E+03 -.393E+01 0.701E+01 -.224E+02 -.260E-04 -.142E-03 0.608E-03
0.895E+02 -.469E+02 0.892E+03 -.116E+03 0.425E+02 -.913E+03 0.262E+02 0.446E+01 0.204E+02 0.914E-04 0.179E-04 0.118E-03
0.725E+02 -.446E+02 -.682E+02 -.880E+02 0.537E+02 0.775E+02 0.152E+02 -.902E+01 -.970E+01 -.179E-03 0.641E-04 -.107E-03
0.103E+03 -.231E+00 0.456E+03 -.127E+03 -.123E+01 -.455E+03 0.241E+02 0.152E+01 -.501E+00 -.147E-04 0.131E-03 0.268E-03
-.759E+02 0.140E+01 -.432E+03 0.931E+02 -.159E+02 0.418E+03 -.172E+02 0.143E+02 0.138E+02 0.166E-04 0.322E-03 0.319E-03
-.461E+02 0.852E+02 0.861E+03 0.403E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.159E+02 -.757E-04 0.176E-03 -.556E-04
-.515E+02 -.408E+02 0.603E+02 0.660E+02 0.514E+02 -.712E+02 -.146E+02 -.105E+02 0.109E+02 -.131E-03 0.203E-03 -.326E-04
-.892E+02 0.382E+01 0.447E+03 0.111E+03 -.555E+01 -.447E+03 -.219E+02 0.168E+01 -.264E+00 -.287E-04 0.309E-04 0.328E-03
-.683E+02 0.782E+02 -.702E+03 0.885E+02 -.869E+02 0.719E+03 -.201E+02 0.859E+01 -.170E+02 0.557E-04 0.966E-04 0.511E-03
0.100E+02 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.241E+01 -.771E-04 0.160E-03 0.330E-03
0.444E+02 0.279E+02 -.143E+03 -.556E+02 -.318E+02 0.126E+03 0.116E+02 0.414E+01 0.170E+02 0.140E-03 0.138E-03 -.279E-04
0.182E+02 -.985E+02 0.648E+03 -.199E+02 0.120E+03 -.644E+03 0.162E+01 -.211E+02 -.383E+01 -.106E-03 0.714E-04 0.209E-03
0.565E+02 0.645E+01 -.402E+03 -.680E+02 -.406E+01 0.419E+03 0.116E+02 -.240E+01 -.171E+02 -.139E-03 0.146E-03 0.782E-04
-.358E+02 0.770E+02 0.131E+03 0.452E+02 -.961E+02 -.118E+03 -.936E+01 0.191E+02 -.133E+02 -.612E-05 0.652E-04 -.278E-04
-.411E+02 -.393E+02 0.346E+03 0.519E+02 0.498E+02 -.362E+03 -.109E+02 -.104E+02 0.159E+02 -.633E-04 0.874E-04 0.151E-03
-.111E+03 -.730E+02 -.930E+03 0.123E+03 0.801E+02 0.952E+03 -.115E+02 -.705E+01 -.229E+02 0.679E-04 0.610E-04 0.788E-03
0.687E+02 -.477E+02 0.909E+03 -.901E+02 0.410E+02 -.934E+03 0.214E+02 0.664E+01 0.248E+02 -.677E-04 0.143E-03 -.513E-04
0.537E+02 -.184E+02 -.118E+03 -.668E+02 0.322E+02 0.133E+03 0.132E+02 -.138E+02 -.145E+02 0.194E-03 -.137E-03 -.556E-04
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.856E-04 -.776E-04 0.348E-03
-.166E+02 0.110E+03 -.343E+03 0.624E+01 -.125E+03 0.325E+03 0.103E+02 0.146E+02 0.188E+02 0.928E-04 -.257E-03 0.272E-03
-.575E+02 0.823E+02 0.856E+03 0.542E+02 -.111E+03 -.839E+03 0.330E+01 0.289E+02 -.167E+02 0.138E-03 -.334E-03 0.595E-04
-.778E+02 -.458E+02 0.117E+03 0.958E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 0.115E-03 -.152E-03 -.925E-04
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.714E+01 0.124E+02 -.157E+02 0.251E-04 -.946E-04 0.272E-03
-.703E+02 -.103E+03 -.490E+03 0.793E+02 0.128E+03 0.485E+03 -.901E+01 -.240E+02 0.548E+01 -.944E-04 -.134E-03 0.456E-03
-.119E-01 0.701E+02 0.696E+03 0.436E+00 -.869E+02 -.700E+03 -.363E+00 0.168E+02 0.360E+01 0.110E-03 -.201E-03 0.239E-03
0.728E+01 0.615E+02 -.125E+03 -.114E+02 -.773E+02 0.111E+03 0.532E+01 0.155E+02 0.123E+02 -.173E-03 -.192E-03 0.226E-04
0.552E+01 -.823E+02 0.643E+03 -.833E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.495E+01 0.845E-04 -.190E-03 0.409E-03
-.433E+01 -.146E+03 -.321E+03 -.292E+01 0.167E+03 0.335E+03 0.723E+01 -.209E+02 -.140E+02 0.206E-03 -.835E-04 0.538E-05
-.309E+02 0.589E+02 0.147E+03 0.361E+02 -.740E+02 -.135E+03 -.526E+01 0.152E+02 -.119E+02 0.278E-04 -.989E-04 0.145E-03
0.164E+02 0.215E+03 -.898E+03 -.222E+02 -.240E+03 0.913E+03 0.588E+01 0.242E+02 -.153E+02 0.643E-04 -.252E-03 0.659E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.335E+01 -.163E+02 0.898E+01 0.802E-04 -.950E-04 0.105E-03
0.809E+02 0.114E+03 -.997E+03 -.944E+02 -.116E+03 0.103E+04 0.131E+02 0.148E+01 -.298E+02 0.856E-04 -.290E-03 0.776E-03
0.708E+02 -.471E+02 0.905E+03 -.930E+02 0.412E+02 -.929E+03 0.222E+02 0.589E+01 0.239E+02 -.788E-04 -.553E-04 0.282E-03
0.456E+02 -.579E+02 -.112E+03 -.568E+02 0.701E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.176E-03 0.125E-03 -.129E-03
0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.973E-04 0.143E-03 0.399E-03
-.710E+01 0.446E+01 -.490E+03 0.772E+01 -.195E+02 0.479E+03 -.553E+00 0.151E+02 0.109E+02 0.127E-04 0.269E-03 0.378E-03
-.550E+02 0.821E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.440E+01 0.289E+02 -.166E+02 0.105E-03 0.212E-03 0.159E-03
-.600E+02 -.361E+02 0.812E+02 0.751E+02 0.481E+02 -.942E+02 -.151E+02 -.119E+02 0.129E+02 0.133E-03 0.184E-03 0.157E-04
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.134E+02 0.345E-04 0.698E-04 0.301E-03
-.109E+03 0.585E+02 -.647E+03 0.127E+03 -.664E+02 0.654E+03 -.188E+02 0.782E+01 -.769E+01 -.874E-04 -.118E-04 0.389E-03
0.449E+01 0.491E+02 0.702E+03 -.455E+01 -.641E+02 -.706E+03 0.131E+00 0.150E+02 0.381E+01 0.991E-04 0.157E-03 0.202E-03
0.455E+02 0.637E+02 -.178E+03 -.591E+02 -.773E+02 0.162E+03 0.129E+02 0.139E+02 0.174E+02 -.169E-03 0.159E-03 -.289E-05
0.119E+01 -.921E+02 0.655E+03 -.336E+01 0.113E+03 -.651E+03 0.210E+01 -.205E+02 -.396E+01 0.113E-03 0.847E-04 0.318E-03
0.276E+02 0.176E+02 -.388E+03 -.378E+02 -.111E+02 0.401E+03 0.102E+02 -.647E+01 -.123E+02 0.167E-03 0.927E-04 0.127E-03
-.359E+02 0.229E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.974E+01 0.742E+01 -.144E+02 0.705E-05 0.103E-03 0.115E-03
0.708E+02 -.955E+02 -.641E+03 -.825E+02 0.936E+02 0.619E+03 0.111E+02 0.202E+01 0.222E+02 0.186E-03 0.181E-03 0.671E-03
-.232E+02 -.526E+02 0.302E+03 0.289E+02 0.657E+02 -.313E+03 -.565E+01 -.131E+02 0.113E+02 0.707E-04 0.119E-03 0.156E-03
0.489E+02 -.125E+03 -.835E+03 -.363E+02 0.121E+03 0.845E+03 -.134E+02 0.513E+01 -.889E+01 -.490E-05 0.183E-03 0.891E-03
0.442E+02 0.823E+02 -.938E+03 -.412E+02 -.877E+02 0.957E+03 -.355E+01 0.678E+01 -.189E+02 0.587E-04 -.262E-03 0.770E-03
0.105E+02 -.127E+02 -.497E+03 -.317E+02 0.376E+02 0.490E+03 0.212E+02 -.249E+02 0.682E+01 0.263E-03 -.369E-03 0.423E-03
-.754E+02 -.164E+03 -.949E+03 0.102E+03 0.158E+03 0.977E+03 -.267E+02 0.659E+01 -.275E+02 -.183E-04 0.140E-03 0.511E-03
-.106E+03 0.890E+01 -.925E+03 0.128E+03 0.221E+02 0.936E+03 -.221E+02 -.310E+02 -.109E+02 -.211E-03 -.134E-03 0.938E-03
0.827E+02 -.147E+03 -.688E+03 -.955E+02 0.169E+03 0.661E+03 0.130E+02 -.228E+02 0.272E+02 -.173E-03 0.143E-03 0.770E-03
-.708E+02 0.540E+02 -.914E+03 0.574E+02 -.797E+02 0.930E+03 0.139E+02 0.266E+02 -.154E+02 0.153E-03 -.161E-03 0.380E-03
0.960E+02 -.113E+03 -.809E+03 -.109E+03 0.120E+03 0.799E+03 0.177E+02 -.106E+02 0.123E+02 -.297E-03 0.969E-04 0.115E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.115E-04 -.292E-04 -.433E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.963E-04 -.109E-03 0.906E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.678E-05 0.675E-05 0.650E-05
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.969E-04 0.547E-05 0.996E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.220E-05 -.238E-04 -.174E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.377E-04 -.109E-03 0.113E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.190E-04 -.191E-04 0.251E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.422E-04 0.389E-05 0.119E-03
-.300E+02 0.388E+02 -.271E+02 0.355E+02 -.420E+02 0.224E+02 -.549E+01 0.317E+01 0.461E+01 0.111E-03 -.972E-04 -.180E-04
0.455E+02 0.541E+02 -.953E+02 -.513E+02 -.587E+02 0.919E+02 0.577E+01 0.463E+01 0.339E+01 0.163E-04 0.378E-04 0.110E-03
0.481E+02 -.751E+02 -.146E+03 -.531E+02 0.817E+02 0.145E+03 0.501E+01 -.660E+01 0.515E+00 0.938E-04 -.107E-03 0.926E-04
-.256E+02 0.747E+02 -.161E+03 0.279E+02 -.825E+02 0.162E+03 -.234E+01 0.779E+01 -.377E+00 -.190E-04 -.329E-04 0.142E-03
0.266E+02 -.333E+01 -.198E+03 -.307E+02 0.775E+00 0.204E+03 0.408E+01 0.259E+01 -.657E+01 -.453E-04 0.174E-06 0.173E-03
-.801E+02 -.337E+02 -.159E+03 0.850E+02 0.366E+02 0.160E+03 -.648E+01 -.314E+01 -.139E+01 0.252E-04 -.198E-04 0.288E-04
-.199E+02 0.783E+01 -.155E+03 0.192E+02 -.719E+01 0.154E+03 -.219E+01 0.134E+01 -.288E+01 -.546E-04 0.209E-05 -.758E-04
0.412E+02 -.591E+02 -.161E+03 -.400E+02 0.577E+02 0.161E+03 0.914E+00 -.164E+01 -.206E+01 0.147E-04 -.710E-05 0.111E-03
-----------------------------------------------------------------------------------------------
-.836E+02 -.830E+02 0.485E+02 0.497E-12 0.341E-12 0.551E-11 0.836E+02 0.830E+02 -.486E+02 0.239E-03 -.212E-02 0.231E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.004177 0.069348 0.110566
3.60745 1.20693 7.19747 -0.076493 -0.058679 -0.036859
2.95950 0.86474 14.26981 -0.097646 0.003353 0.048121
0.94443 3.87244 3.50819 -0.009818 -0.031709 0.009155
0.87618 3.72096 10.83849 -0.148070 0.426528 -0.568984
3.39064 3.61268 5.35788 -0.006978 0.016164 -0.047397
3.33694 3.39305 12.57579 0.016971 -0.054019 -0.060476
1.22142 6.14950 8.95038 -0.095267 -0.195759 0.230401
3.66488 6.08197 7.18600 -0.024510 0.003971 0.074483
3.14102 5.79829 14.43447 0.065454 0.227347 0.329683
1.07195 8.73013 3.43572 0.007029 -0.005170 0.002631
0.82611 8.53496 10.86184 0.294936 -0.120675 -0.053817
3.47007 8.49364 5.35472 -0.006991 -0.038764 -0.052468
3.33638 8.18634 12.62659 -0.056294 0.103839 -0.074777
6.05402 1.68671 9.06180 0.026566 -0.052610 -0.173835
8.43817 0.96283 7.22206 0.073740 -0.022613 -0.070341
7.92543 1.18317 14.44565 0.036176 0.113755 0.114194
5.77992 3.59475 3.48153 0.050718 -0.010295 0.019927
5.81259 4.13731 10.80144 -0.211742 0.828373 -0.174963
8.21829 3.38571 5.37797 0.023327 0.044204 -0.049722
8.13656 3.44154 12.55800 -0.094116 -0.012490 0.042268
6.12592 6.61369 9.02469 -0.055951 -0.063784 0.137413
8.50051 5.89070 7.14882 0.056401 0.027519 0.053149
7.96662 6.40542 15.26632 -0.108541 -0.261906 0.109143
5.85112 8.47203 3.45956 0.037470 -0.000562 0.031123
5.71534 9.01134 10.85393 0.356170 -0.658603 0.623576
8.31669 8.28469 5.30648 -0.000969 0.012783 -0.076470
8.16492 8.33980 12.76472 -0.005788 0.046412 0.014608
9.40448 3.77564 15.24311 -0.187040 0.004419 0.056378
5.29913 2.09247 15.24541 0.041619 -0.015441 -0.041272
5.72897 4.89935 16.60012 -0.425209 0.905015 2.764214
0.66226 0.16681 2.42295 -0.010520 -0.013634 0.005824
0.75887 0.29854 10.27441 -0.124204 0.020525 -0.094707
2.90234 2.36454 6.28998 0.002415 0.017279 0.019331
2.95915 1.82623 12.94391 0.005875 0.029700 -0.024281
1.46938 2.63659 2.52250 0.007503 0.035554 -0.002741
1.48663 2.71351 9.72389 -0.024103 -0.151782 -0.093189
4.03951 4.78911 6.27773 0.021977 -0.081331 -0.022181
3.47184 4.28044 13.94372 0.062221 0.491892 0.468788
4.49760 3.02877 4.31449 0.032626 -0.020820 -0.005070
4.33448 3.67200 11.26242 -0.486026 -0.674401 1.302896
2.13493 4.26225 4.55615 -0.043722 0.021176 0.005026
1.89787 3.96083 12.04005 0.041749 0.023262 0.044411
2.56977 0.70314 8.34894 0.033393 -0.002270 -0.033409
1.47535 0.70737 14.92998 0.011359 0.005848 -0.010988
0.10127 1.42851 7.87645 -0.038713 0.025749 -0.042934
8.73526 2.24592 15.41675 -0.016481 0.015661 -0.041210
0.45962 5.08884 2.57202 -0.006655 -0.007235 0.013110
0.65559 5.15467 10.10537 -0.245613 0.143636 -0.420770
2.96912 7.25033 6.28584 -0.015355 0.055771 -0.022696
3.66736 6.70227 13.16088 0.010705 -0.240767 0.329144
1.58035 7.44972 2.50044 0.003403 -0.007034 0.003988
1.36834 7.60243 9.65692 -0.032261 0.108847 0.022013
4.07443 9.68731 6.28742 0.021317 -0.036716 0.006455
3.64626 9.19718 13.86215 0.021224 -0.038620 -0.010753
4.60886 7.90561 4.34981 0.020526 0.003001 0.011946
4.25067 8.49844 11.33230 0.328051 0.153768 -0.321237
2.24022 9.12930 4.50392 -0.028670 0.024486 0.011035
1.78776 8.43605 12.17335 0.044286 -0.014778 0.037830
2.66471 5.64461 8.39878 0.058672 0.020970 -0.077733
0.24468 6.27738 7.66230 -0.015660 0.059895 -0.081729
9.03723 5.27071 15.88927 -0.002952 -0.001839 0.040769
5.40179 9.64412 2.45033 0.007235 -0.015478 -0.001056
5.57307 0.80063 10.34514 0.087220 -0.044590 0.224698
7.93010 1.91788 6.01076 -0.027172 0.032207 0.023868
7.62979 1.95208 13.02450 0.016615 -0.003426 -0.030917
6.30340 2.32626 2.53849 -0.015171 0.020017 -0.000626
6.38445 3.18246 9.61212 0.072140 -0.064142 0.165432
8.53081 4.35370 6.64493 -0.008497 -0.095706 -0.050164
8.95176 4.17770 13.72976 0.034928 0.036781 -0.045951
9.46665 3.22759 4.35691 0.060897 -0.028460 -0.016184
9.18737 3.20005 11.41404 1.190811 -0.322104 -1.849896
6.94432 3.96806 4.55966 -0.051757 0.015166 -0.001223
6.84663 4.25075 12.05537 -0.024310 0.014165 -0.035760
7.35881 0.96868 8.43178 -0.081458 0.024894 0.061981
6.50975 0.94676 15.25399 0.035345 -0.102037 -0.040079
4.91743 1.83061 7.91856 0.059805 0.012396 0.065333
3.84119 1.45706 15.52460 -0.305353 -0.261191 -0.080461
5.36508 4.78358 2.47861 -0.006180 0.002151 -0.022593
5.69316 5.66081 10.26478 -0.182683 0.055686 -0.339920
8.01512 6.79763 5.89224 -0.030398 0.045168 -0.011233
8.09664 7.00011 13.72745 0.072386 0.066744 -0.147085
6.34351 7.18914 2.52059 0.008153 0.013181 0.000414
6.28342 8.11344 9.62901 -0.006147 0.106888 -0.076684
8.63301 9.22321 6.59846 0.009509 -0.034338 0.003469
8.63407 9.53103 13.90440 0.008465 -0.022674 -0.022509
9.56397 8.15141 4.28599 0.068137 -0.025876 -0.001882
9.09184 8.09275 11.38789 -0.756315 0.286068 1.714665
7.04670 8.88143 4.49138 -0.067312 0.044444 -0.018337
6.72449 8.84207 12.16582 -0.032198 0.005984 -0.028509
7.52852 6.07982 8.43060 -0.014693 -0.010596 -0.023274
6.53932 5.60416 15.36010 -0.647342 0.154448 -0.135267
5.03364 6.65883 7.83177 -0.007288 0.019335 -0.062210
3.91215 5.97897 15.92709 -0.729623 1.101316 0.579978
5.52015 3.27370 16.30396 -0.535498 1.380551 0.123211
5.28801 2.64542 13.69724 -0.016053 -0.001751 -0.221939
8.08447 7.60019 16.37169 0.046286 0.103470 0.069779
1.17788 3.56398 15.76428 0.139538 -0.009767 -0.006577
1.59719 6.30878 14.63800 0.100715 -0.067841 0.045203
6.84467 4.59412 17.86847 0.424709 0.862039 -0.089507
4.41845 6.10954 18.13487 4.384816 -3.076800 2.490318
0.96997 1.11061 2.51920 0.002362 -0.015631 -0.009947
1.91101 2.92067 1.70578 0.007096 -0.015598 0.000793
0.89969 5.98315 2.57297 0.008979 0.006938 -0.005627
2.01151 7.69841 1.66639 -0.000065 -0.012810 0.014537
5.73694 0.83651 2.53741 0.004200 -0.012441 -0.025343
6.67964 2.59178 1.68331 0.001691 -0.011389 0.004747
5.73957 5.70577 2.54378 0.013958 0.016402 -0.006483
6.73312 7.44186 1.66745 0.006036 -0.017688 0.010119
5.98718 2.23448 13.14257 0.017832 -0.003193 -0.043411
0.79605 0.15190 14.49954 -0.012735 -0.001609 -0.001277
7.48803 8.36210 16.28157 -0.005850 0.012290 0.037233
1.43904 2.62022 15.79515 0.021401 -0.013428 0.012154
1.12936 5.98400 15.43154 -0.043646 0.035154 0.001019
7.72310 5.05315 18.03429 -1.566070 -0.289184 -0.567290
5.07837 5.71840 19.03872 -2.955566 1.985902 -3.592545
3.54073 6.67737 16.91395 2.110763 -3.075779 -2.343773
-----------------------------------------------------------------------------------
total drift: 0.052118 -0.006941 -0.008996
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -842.4805359305 eV
energy without entropy= -842.4921318275 energy(sigma->0) = -842.48440123
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.606 0.927 0.472 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.953 0.467 2.046
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.626 0.994 0.524 2.144
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.561 2.233
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.942 0.467 2.027
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.436 1.932
29 0.623 0.955 0.473 2.051
30 0.630 0.991 0.510 2.131
31 0.598 0.796 0.344 1.738
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 2.994 0.006 4.235
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
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 1.238 2.985 0.006 4.230
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 2.988 0.007 4.235
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 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 3.000 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.226
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.004 4.205
83 1.238 2.973 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 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.975 0.006 4.219
93 1.231 3.007 0.005 4.242
94 1.245 2.862 0.005 4.112
95 1.233 2.984 0.005 4.222
96 1.246 2.984 0.011 4.240
97 1.243 2.958 0.011 4.212
98 1.246 2.958 0.011 4.216
99 1.245 2.956 0.011 4.212
100 1.243 2.914 0.008 4.165
101 1.270 2.727 0.004 4.001
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.142 0.005 0.000 0.148
116 0.112 0.002 0.000 0.114
117 0.088 0.002 0.000 0.090
--------------------------------------------------
tot 108.03 238.77 15.97 362.77
total amount of memory used by VASP MPI-rank0 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. 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): 1073.727
User time (sec): 876.908
System time (sec): 196.819
Elapsed time (sec): 1073.835
Maximum memory used (kb): 943328.
Average memory used (kb): N/A
Minor page faults: 287960
Major page faults: 0
Voluntary context switches: 23096