./iterations/neb0_image06_iter7_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 21:32:35
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 1.65
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 1.63 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 1.68
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 0.817 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 0.388 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 1.62 96 1.64 76 1.67
31 0.592 0.500 0.708- 92 1.62 95 1.65 100 1.68
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 1.63
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 0.928 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 1.62 3 1.65
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- 31 1.62 24 1.64
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.402 0.612 0.679- 10 1.68
95 0.567 0.336 0.696- 30 1.60 31 1.65
96 0.543 0.272 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 0.703 0.472 0.762- 115 0.99 31 1.68
101 0.453 0.627 0.775- 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 0.792 0.517 0.770- 100 0.99
116 0.522 0.586 0.813- 101 1.19
117 0.361 0.689 0.723-
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
0.303750970 0.088753940 0.609098020
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342436510 0.348257480 0.536801420
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322084610 0.594925900 0.615875550
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342366510 0.840080110 0.538949420
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813322460 0.121389620 0.616585720
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834975940 0.353205160 0.536035020
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.817304600 0.657253820 0.651657410
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837847030 0.855831070 0.544871700
0.965072750 0.387503960 0.650681350
0.543991580 0.215148940 0.650905390
0.591858840 0.500332310 0.708460260
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303735640 0.187445460 0.552524870
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356203340 0.439111980 0.595113390
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.194708650 0.406444700 0.513941910
0.263719420 0.072158670 0.356370560
0.151409680 0.072631490 0.637265510
0.010392970 0.146599630 0.336202620
0.896482870 0.230436290 0.658031940
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376318340 0.687944160 0.561715920
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374135450 0.943838280 0.591717330
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183431190 0.865775750 0.519621040
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.927583160 0.541074690 0.678127440
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782938620 0.200326210 0.555948710
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918607280 0.428755840 0.586082780
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702586010 0.436227830 0.514587450
0.755190000 0.099409530 0.359906590
0.668014590 0.097153850 0.651112040
0.504645980 0.187864810 0.338000330
0.394384670 0.149637610 0.662683060
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.830778940 0.718363070 0.586015180
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886049800 0.978127030 0.593503590
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690052380 0.907434390 0.519302110
0.772605710 0.623934630 0.359856240
0.671486110 0.574628430 0.656137460
0.516571310 0.683355240 0.334295690
0.402191390 0.611946620 0.679006760
0.567199560 0.335798330 0.696080760
0.542696540 0.271524750 0.584778520
0.829679400 0.779953710 0.698812030
0.120819640 0.365752750 0.672871040
0.163944060 0.647467620 0.624800870
0.703140660 0.471623250 0.761830440
0.453369530 0.627374620 0.774620810
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
0.614384550 0.229397350 0.561037590
0.081682180 0.015645730 0.618897390
0.768488010 0.858196170 0.694962860
0.147619630 0.268872820 0.674177010
0.115752020 0.614146690 0.658590930
0.792015540 0.517252810 0.769599010
0.522055240 0.585854870 0.812639010
0.360960920 0.688917200 0.722633440
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
0.30375097 0.08875394 0.60909802
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34243651 0.34825748 0.53680142
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32208461 0.59492590 0.61587555
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34236651 0.84008011 0.53894942
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81332246 0.12138962 0.61658572
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83497594 0.35320516 0.53603502
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81730460 0.65725382 0.65165741
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83784703 0.85583107 0.54487170
0.96507275 0.38750396 0.65068135
0.54399158 0.21514894 0.65090539
0.59185884 0.50033231 0.70846026
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30373564 0.18744546 0.55252487
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35620334 0.43911198 0.59511339
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19470865 0.40644470 0.51394191
0.26371942 0.07215867 0.35637056
0.15140968 0.07263149 0.63726551
0.01039297 0.14659963 0.33620262
0.89648287 0.23043629 0.65803194
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37631834 0.68794416 0.56171592
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37413545 0.94383828 0.59171733
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18343119 0.86577575 0.51962104
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92758316 0.54107469 0.67812744
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78293862 0.20032621 0.55594871
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91860728 0.42875584 0.58608278
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70258601 0.43622783 0.51458745
0.75519000 0.09940953 0.35990659
0.66801459 0.09715385 0.65111204
0.50464598 0.18786481 0.33800033
0.39438467 0.14963761 0.66268306
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83077894 0.71836307 0.58601518
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88604980 0.97812703 0.59350359
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69005238 0.90743439 0.51930211
0.77260571 0.62393463 0.35985624
0.67148611 0.57462843 0.65613746
0.51657131 0.68335524 0.33429569
0.40219139 0.61194662 0.67900676
0.56719956 0.33579833 0.69608076
0.54269654 0.27152475 0.58477852
0.82967940 0.77995371 0.69881203
0.12081964 0.36575275 0.67287104
0.16394406 0.64746762 0.62480087
0.70314066 0.47162325 0.76183044
0.45336953 0.62737462 0.77462081
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
0.61438455 0.22939735 0.56103759
0.08168218 0.01564573 0.61889739
0.76848801 0.85819617 0.69496286
0.14761963 0.26887282 0.67417701
0.11575202 0.61414669 0.65859093
0.79201554 0.51725281 0.76959901
0.52205524 0.58585487 0.81263901
0.36096092 0.68891720 0.72263344
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95984665 0.86484679 14.26975350
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33681093 3.39353233 12.57601189
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13849551 5.79714835 14.42853531
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33612883 8.18600942 12.62633455
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92527431 1.18285930 14.44517294
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13627275 3.44174410 12.55805692
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.96407756 6.40449154 15.26682127
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16424957 8.33949181 12.76507983
9.40397770 3.77596259 15.24395445
5.30082803 2.09648012 15.24920319
5.76726193 4.87539813 16.59758026
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95969727 1.82652854 12.94437585
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47095933 4.27884765 13.94212606
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.89730339 3.96052722 12.04046661
2.56976642 0.70313717 8.34893544
1.47538437 0.70774448 14.92965244
0.10127243 1.42851371 7.87644740
8.73561596 2.24544495 15.41616172
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66696633 6.70354804 13.15970082
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64569555 9.19706223 13.86256426
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78741221 8.43639596 12.17351545
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.03866714 5.27240492 15.88695266
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62920445 1.95204269 13.02458847
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95120329 4.17793411 13.73055982
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84622291 4.25074357 12.05559011
7.35881302 0.96867827 8.43177642
6.50934793 0.94669820 15.25404452
4.91743192 1.83061483 7.91856357
3.84301043 1.45811676 15.52512667
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.09537584 6.99995963 13.72897611
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63395279 9.53118278 13.90441219
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72409121 8.84233108 12.16604366
7.52851727 6.07981869 8.43059684
6.54317553 5.59936330 15.37177845
5.03363615 6.65883213 7.83177245
3.91908161 5.96300369 15.90755309
5.52697402 3.27212638 16.30755730
5.28820875 2.64582405 13.70000404
8.08466157 7.60011854 16.37154462
1.17730523 3.56401184 15.76380741
1.59752338 6.30913168 14.63763485
6.85162760 4.59564787 17.84791976
4.41777778 6.11333906 18.14756846
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
5.98675966 2.23532119 13.14380913
0.79593730 0.15245700 14.49933001
7.48839309 8.36253810 16.28136750
1.43845291 2.61998280 15.79440325
1.12792472 5.98444187 15.42925756
7.71765287 5.04027690 18.02991933
5.08707332 5.70875733 19.03824668
3.51731871 6.71302965 16.92962499
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4223830E+04 (-0.2384308E+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 = 46012.69450092
-Hartree energ DENC = -76146.65821696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.51371156
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02354980
eigenvalues EBANDS = -1913.80339848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.83006324 eV
energy without entropy = 4223.80651345 energy(sigma->0) = 4223.82221331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4647345E+04 (-0.4549956E+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 = 46012.69450092
-Hartree energ DENC = -76146.65821696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.51371156
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01799315
eigenvalues EBANDS = -6561.14266110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.51475603 eV
energy without entropy = -423.53274918 energy(sigma->0) = -423.52075375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5145111E+03 (-0.5121200E+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 = 46012.69450092
-Hartree energ DENC = -76146.65821696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.51371156
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01220920
eigenvalues EBANDS = -7075.64801264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.02589152 eV
energy without entropy = -938.03810072 energy(sigma->0) = -938.02996125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1243032E+02 (-0.1238474E+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 = 46012.69450092
-Hartree energ DENC = -76146.65821696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.51371156
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01212363
eigenvalues EBANDS = -7088.07824290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.45620735 eV
energy without entropy = -950.46833097 energy(sigma->0) = -950.46024856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3982316E+00 (-0.3977182E+00)
number of electron 560.0000295 magnetization
augmentation part 51.8057834 magnetization
Broyden mixing:
rms(total) = 0.81040E+01 rms(broyden)= 0.80984E+01
rms(prec ) = 0.84174E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -76146.65821696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.51371156
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01210875
eigenvalues EBANDS = -7088.47645966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.85443898 eV
energy without entropy = -950.86654773 energy(sigma->0) = -950.85847523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1078022E+03 (-0.4716530E+02)
number of electron 560.0000254 magnetization
augmentation part 42.0640870 magnetization
Broyden mixing:
rms(total) = 0.37586E+01 rms(broyden)= 0.37563E+01
rms(prec ) = 0.37920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
1.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77453.68773056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.17571970
PAW double counting = 45760.41103380 -45363.64528540
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5733.72920896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.05220363 eV
energy without entropy = -843.06379952 energy(sigma->0) = -843.05606893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.5161392E+00 (-0.1470707E+01)
number of electron 560.0000252 magnetization
augmentation part 41.4829514 magnetization
Broyden mixing:
rms(total) = 0.14668E+01 rms(broyden)= 0.14666E+01
rms(prec ) = 0.14955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
1.2388 1.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77653.97012030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.47739960
PAW double counting = 65006.27454255 -64609.00510392
entropy T*S EENTRO = 0.01161429
eigenvalues EBANDS = -5543.73606853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.53606440 eV
energy without entropy = -842.54767869 energy(sigma->0) = -842.53993583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3400296E+00 (-0.1147844E+00)
number of electron 560.0000253 magnetization
augmentation part 41.6229120 magnetization
Broyden mixing:
rms(total) = 0.61794E+00 rms(broyden)= 0.61790E+00
rms(prec ) = 0.63639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
1.0360 1.0694 2.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77755.52920467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1812.66545395
PAW double counting = 75010.50110426 -74613.35396959
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5445.90268644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.19603476 eV
energy without entropy = -842.20763058 energy(sigma->0) = -842.19990003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4153979E-01 (-0.5102123E-01)
number of electron 560.0000252 magnetization
augmentation part 41.6180358 magnetization
Broyden mixing:
rms(total) = 0.14661E+00 rms(broyden)= 0.14649E+00
rms(prec ) = 0.16078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
2.5326 1.1159 1.1159 0.7357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77859.57710158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1817.25090240
PAW double counting = 81627.47566264 -81230.69343517
entropy T*S EENTRO = 0.01159618
eigenvalues EBANDS = -5346.03379135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.15449497 eV
energy without entropy = -842.16609115 energy(sigma->0) = -842.15836036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.2168000E-01 (-0.1159646E-01)
number of electron 560.0000253 magnetization
augmentation part 41.5591187 magnetization
Broyden mixing:
rms(total) = 0.69823E-01 rms(broyden)= 0.69786E-01
rms(prec ) = 0.79071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.5493 1.6367 1.0112 1.0112 0.7260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77897.18112386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.72302776
PAW double counting = 82717.54859861 -82320.86049343
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5309.78609177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.13281496 eV
energy without entropy = -842.14441079 energy(sigma->0) = -842.13668024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1804066E-02 (-0.1992696E-02)
number of electron 560.0000252 magnetization
augmentation part 41.5543801 magnetization
Broyden mixing:
rms(total) = 0.33309E-01 rms(broyden)= 0.33296E-01
rms(prec ) = 0.43450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
2.5800 2.0810 1.0432 1.0432 0.9741 0.7780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77917.03545683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.99627334
PAW double counting = 82245.24548530 -81848.46343725
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5290.29714319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.13101090 eV
energy without entropy = -842.14260673 energy(sigma->0) = -842.13487617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.2656303E-02 (-0.6522250E-03)
number of electron 560.0000252 magnetization
augmentation part 41.5576566 magnetization
Broyden mixing:
rms(total) = 0.13989E-01 rms(broyden)= 0.13977E-01
rms(prec ) = 0.24373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
2.7520 2.5353 1.1311 1.1311 0.7978 0.9144 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77933.01286549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.12713795
PAW double counting = 81987.33975901 -81590.49620142
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.50945240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.12835459 eV
energy without entropy = -842.13995043 energy(sigma->0) = -842.13221987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4430693E-03 (-0.3780664E-03)
number of electron 560.0000252 magnetization
augmentation part 41.5596997 magnetization
Broyden mixing:
rms(total) = 0.11697E-01 rms(broyden)= 0.11690E-01
rms(prec ) = 0.17838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
2.8667 2.5621 1.1263 1.1263 1.1401 1.1401 0.8042 0.8042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77947.63225877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.20900609
PAW double counting = 81828.43684119 -81431.55304775
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5260.01260617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.12879766 eV
energy without entropy = -842.14039350 energy(sigma->0) = -842.13266294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2622591E-02 (-0.1750348E-03)
number of electron 560.0000252 magnetization
augmentation part 41.5582715 magnetization
Broyden mixing:
rms(total) = 0.86617E-02 rms(broyden)= 0.86572E-02
rms(prec ) = 0.12830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
3.1219 2.5422 1.7647 1.0668 1.0668 1.0148 0.8187 0.8458 0.8458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77956.97418435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.25662886
PAW double counting = 81860.95763504 -81464.07488300
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5250.71988456
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.13142025 eV
energy without entropy = -842.14301609 energy(sigma->0) = -842.13528553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3992972E-02 (-0.7980614E-04)
number of electron 560.0000252 magnetization
augmentation part 41.5582696 magnetization
Broyden mixing:
rms(total) = 0.36992E-02 rms(broyden)= 0.36948E-02
rms(prec ) = 0.64949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
4.6645 2.6509 2.5018 1.0503 1.0503 1.0759 1.0759 0.7968 0.8237 0.8237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77966.77870280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.28980162
PAW double counting = 81920.35283842 -81523.46861473
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5240.95400348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.13541322 eV
energy without entropy = -842.14700906 energy(sigma->0) = -842.13927850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.3230555E-02 (-0.7216564E-04)
number of electron 560.0000252 magnetization
augmentation part 41.5576731 magnetization
Broyden mixing:
rms(total) = 0.34328E-02 rms(broyden)= 0.34301E-02
rms(prec ) = 0.43136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7258
5.5092 2.6365 2.4692 1.5949 1.0672 1.0672 1.0386 1.0386 0.8237 0.8237
0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77973.76757596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30830511
PAW double counting = 81958.36021171 -81561.47989703
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5233.98295536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.13864378 eV
energy without entropy = -842.15023962 energy(sigma->0) = -842.14250906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1799502E-02 (-0.3355158E-04)
number of electron 560.0000252 magnetization
augmentation part 41.5569143 magnetization
Broyden mixing:
rms(total) = 0.24377E-02 rms(broyden)= 0.24353E-02
rms(prec ) = 0.28847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
5.5183 2.7040 2.4838 1.9586 0.8493 0.8493 0.9932 0.9932 1.0394 1.0394
0.9928 0.9928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77975.70627728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30784069
PAW double counting = 81941.06595554 -81544.18673618
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5232.04449381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.14044328 eV
energy without entropy = -842.15203912 energy(sigma->0) = -842.14430856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.6163239E-03 (-0.4901912E-05)
number of electron 560.0000252 magnetization
augmentation part 41.5572028 magnetization
Broyden mixing:
rms(total) = 0.13062E-02 rms(broyden)= 0.13056E-02
rms(prec ) = 0.16235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7918
6.6074 3.0381 2.4546 2.4546 1.0212 1.0212 1.0770 1.0770 1.0389 1.0389
0.8112 0.8270 0.8270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77976.25467585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30320784
PAW double counting = 81941.24846611 -81544.36901491
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5231.49231054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.14105961 eV
energy without entropy = -842.15265545 energy(sigma->0) = -842.14492489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.4415952E-03 (-0.4020129E-05)
number of electron 560.0000252 magnetization
augmentation part 41.5573636 magnetization
Broyden mixing:
rms(total) = 0.67803E-03 rms(broyden)= 0.67681E-03
rms(prec ) = 0.85382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8109
7.0851 3.3147 2.6054 2.3999 1.0225 1.0225 1.0587 1.0587 1.0992 1.0992
1.0535 0.8436 0.8445 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77976.75570800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30001734
PAW double counting = 81940.07704206 -81543.19752208
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5230.98859827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.14150120 eV
energy without entropy = -842.15309704 energy(sigma->0) = -842.14536648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1376056E-03 (-0.1055849E-05)
number of electron 560.0000252 magnetization
augmentation part 41.5574197 magnetization
Broyden mixing:
rms(total) = 0.51209E-03 rms(broyden)= 0.51194E-03
rms(prec ) = 0.61964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8186
7.4398 3.5991 2.6025 2.3233 1.7808 1.0422 1.0422 1.1001 1.1001 1.0439
1.0439 0.8295 0.8295 0.8076 0.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77976.86967720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.29992406
PAW double counting = 81940.69311702 -81543.81305525
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5230.87521519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.14163881 eV
energy without entropy = -842.15323465 energy(sigma->0) = -842.14550409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.7828777E-04 (-0.5196623E-06)
number of electron 560.0000252 magnetization
augmentation part 41.5574682 magnetization
Broyden mixing:
rms(total) = 0.30006E-03 rms(broyden)= 0.29990E-03
rms(prec ) = 0.37030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8374
7.6944 3.8067 2.6563 2.3997 2.1940 0.9783 0.9783 1.0601 1.0601 1.0984
1.0984 0.9193 0.9193 0.8445 0.8445 0.8458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77976.88583728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.29982639
PAW double counting = 81941.01707032 -81544.13670324
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5230.85934103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.14171709 eV
energy without entropy = -842.15331294 energy(sigma->0) = -842.14558237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3230874E-04 (-0.2130870E-06)
number of electron 560.0000252 magnetization
augmentation part 41.5574094 magnetization
Broyden mixing:
rms(total) = 0.17546E-03 rms(broyden)= 0.17539E-03
rms(prec ) = 0.21612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8892
7.9611 4.3413 2.8595 2.5105 2.1617 1.5519 1.0486 1.0486 1.0953 1.0953
1.1211 1.1211 0.9257 0.8205 0.8205 0.8172 0.8172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77976.91657459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30128338
PAW double counting = 81940.45942138 -81543.57905383
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5230.83009349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.14174940 eV
energy without entropy = -842.15334524 energy(sigma->0) = -842.14561468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1361790E-04 (-0.2483720E-06)
number of electron 560.0000252 magnetization
augmentation part 41.5573589 magnetization
Broyden mixing:
rms(total) = 0.15413E-03 rms(broyden)= 0.15397E-03
rms(prec ) = 0.16876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
7.9676 4.8209 2.9228 2.5918 2.2956 1.5166 1.0241 1.0241 1.0991 1.0991
1.2046 1.2046 0.9907 0.9907 0.8341 0.8341 0.8125 0.8125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77976.93038820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30186029
PAW double counting = 81940.19615849 -81543.31580291
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5230.81685844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.14176302 eV
energy without entropy = -842.15335886 energy(sigma->0) = -842.14562830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1556538E-05 (-0.8772566E-07)
number of electron 560.0000252 magnetization
augmentation part 41.5573589 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.69450092
-Hartree energ DENC = -77976.92778758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30158124
PAW double counting = 81940.32515032 -81543.44467781
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5230.81929849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.14176458 eV
energy without entropy = -842.15336042 energy(sigma->0) = -842.14562986
--------------------------------------------------------------------------------------------------------
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 -90.2669 2 -90.2833 3 -90.1825 4 -89.9829 5 -90.0409
6 -90.2284 7 -90.3626 8 -90.1646 9 -90.2312 10 -89.9471
11 -89.9582 12 -90.3653 13 -90.2166 14 -90.1804 15 -90.4103
16 -90.2631 17 -91.0742 18 -89.9955 19 -90.3373 20 -90.1989
21 -90.3722 22 -90.2057 23 -90.1625 24 -90.6538 25 -89.9765
26 -90.5090 27 -90.1945 28 -91.1729 29 -90.7094 30 -90.4531
31 -90.9991 32 -75.4817 33 -76.2504 34 -76.1470 35 -75.9942
36 -76.4948 37 -76.0782 38 -76.1419 39 -75.8557 40 -76.0789
41 -76.2118 42 -76.0877 43 -75.7280 44 -76.1659 45 -76.2656
46 -76.1686 47 -76.5933 48 -75.5095 49 -75.9700 50 -76.1018
51 -76.0203 52 -76.4706 53 -76.1772 54 -76.1553 55 -76.1688
56 -76.0682 57 -76.2400 58 -76.0689 59 -76.2774 60 -76.1029
61 -76.0606 62 -76.4169 63 -75.5092 64 -76.4438 65 -76.1292
66 -76.8305 67 -76.5427 68 -76.3758 69 -76.1133 70 -76.5079
71 -76.0897 72 -76.3063 73 -76.0726 74 -76.4734 75 -76.2392
76 -76.6458 77 -76.2610 78 -76.2756 79 -75.5351 80 -76.0652
81 -76.0897 82 -76.5318 83 -76.5319 84 -76.1894 85 -76.1538
86 -76.8683 87 -76.0681 88 -76.4816 89 -76.0562 90 -76.4034
91 -76.1550 92 -76.3835 93 -76.1666 94 -75.9871 95 -76.5129
96 -76.3537 97 -76.2606 98 -76.2604 99 -75.8469 100 -75.6764
101 -74.3224 102 -38.9693 103 -40.7106 104 -39.0077 105 -40.6758
106 -38.9793 107 -40.7502 108 -39.0106 109 -40.7397 110 -40.3448
111 -40.2749 112 -40.4968 113 -40.1204 114 -39.9424 115 -39.8117
116 -37.2790 117 -38.2725
E-fermi : -0.6712 XC(G=0): -6.1581 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3380 2.00000
2 -21.8309 2.00000
3 -21.7563 2.00000
4 -21.6458 2.00000
5 -21.6130 2.00000
6 -21.5156 2.00000
7 -21.4990 2.00000
8 -21.4510 2.00000
9 -21.4126 2.00000
10 -21.4073 2.00000
11 -21.3877 2.00000
12 -21.3464 2.00000
13 -21.2953 2.00000
14 -21.1435 2.00000
15 -21.0958 2.00000
16 -21.0527 2.00000
17 -21.0369 2.00000
18 -20.9844 2.00000
19 -20.9820 2.00000
20 -20.9436 2.00000
21 -20.8852 2.00000
22 -20.8279 2.00000
23 -20.8112 2.00000
24 -20.7857 2.00000
25 -20.6633 2.00000
26 -20.5961 2.00000
27 -20.5653 2.00000
28 -20.5047 2.00000
29 -20.4850 2.00000
30 -20.4457 2.00000
31 -20.4133 2.00000
32 -20.3629 2.00000
33 -20.3415 2.00000
34 -20.2970 2.00000
35 -20.2577 2.00000
36 -20.2161 2.00000
37 -20.1899 2.00000
38 -20.1766 2.00000
39 -20.1533 2.00000
40 -20.0999 2.00000
41 -20.0769 2.00000
42 -20.0596 2.00000
43 -20.0203 2.00000
44 -19.9889 2.00000
45 -19.9494 2.00000
46 -19.9256 2.00000
47 -19.9164 2.00000
48 -19.8857 2.00000
49 -19.8785 2.00000
50 -19.8654 2.00000
51 -19.8500 2.00000
52 -19.8341 2.00000
53 -19.8178 2.00000
54 -19.8122 2.00000
55 -19.8036 2.00000
56 -19.7865 2.00000
57 -19.7544 2.00000
58 -19.7315 2.00000
59 -19.7218 2.00000
60 -19.7047 2.00000
61 -19.6994 2.00000
62 -19.6922 2.00000
63 -19.6877 2.00000
64 -19.6781 2.00000
65 -19.6514 2.00000
66 -19.6143 2.00000
67 -19.5866 2.00000
68 -19.5268 2.00000
69 -19.1693 2.00000
70 -16.7557 2.00000
71 -11.6776 2.00000
72 -11.2388 2.00000
73 -11.1448 2.00000
74 -10.9160 2.00000
75 -10.8921 2.00000
76 -10.8557 2.00000
77 -10.8073 2.00000
78 -10.7810 2.00000
79 -10.7674 2.00000
80 -10.5836 2.00000
81 -10.4457 2.00000
82 -10.0331 2.00000
83 -10.0057 2.00000
84 -9.9992 2.00000
85 -9.9274 2.00000
86 -9.9001 2.00000
87 -9.8804 2.00000
88 -9.8361 2.00000
89 -9.7556 2.00000
90 -9.6676 2.00000
91 -9.6308 2.00000
92 -9.3454 2.00000
93 -9.0685 2.00000
94 -8.9951 2.00000
95 -8.9672 2.00000
96 -8.8793 2.00000
97 -8.8496 2.00000
98 -8.7784 2.00000
99 -8.7685 2.00000
100 -8.7156 2.00000
101 -8.6374 2.00000
102 -8.6012 2.00000
103 -8.4751 2.00000
104 -8.4245 2.00000
105 -8.3669 2.00000
106 -8.2697 2.00000
107 -8.1993 2.00000
108 -8.1428 2.00000
109 -8.1229 2.00000
110 -8.0793 2.00000
111 -8.0654 2.00000
112 -8.0287 2.00000
113 -8.0167 2.00000
114 -7.9679 2.00000
115 -7.9552 2.00000
116 -7.9314 2.00000
117 -7.9139 2.00000
118 -7.9045 2.00000
119 -7.8724 2.00000
120 -7.8538 2.00000
121 -7.8137 2.00000
122 -7.7752 2.00000
123 -7.7526 2.00000
124 -7.7227 2.00000
125 -7.6811 2.00000
126 -7.6634 2.00000
127 -7.6097 2.00000
128 -7.5778 2.00000
129 -7.5491 2.00000
130 -7.5362 2.00000
131 -7.4883 2.00000
132 -7.4724 2.00000
133 -7.4393 2.00000
134 -7.3716 2.00000
135 -7.3508 2.00000
136 -7.2903 2.00000
137 -7.2051 2.00000
138 -7.1081 2.00000
139 -7.0224 2.00000
140 -6.8352 2.00000
141 -6.5098 2.00000
142 -6.2197 2.00000
143 -5.9914 2.00000
144 -5.8623 2.00000
145 -5.7845 2.00000
146 -5.7623 2.00000
147 -5.7036 2.00000
148 -5.6540 2.00000
149 -5.6315 2.00000
150 -5.5790 2.00000
151 -5.5635 2.00000
152 -5.5435 2.00000
153 -5.5183 2.00000
154 -5.4734 2.00000
155 -5.4248 2.00000
156 -5.4156 2.00000
157 -5.4054 2.00000
158 -5.3949 2.00000
159 -5.3602 2.00000
160 -5.3524 2.00000
161 -5.3133 2.00000
162 -5.2854 2.00000
163 -5.2537 2.00000
164 -5.2379 2.00000
165 -5.2221 2.00000
166 -5.1808 2.00000
167 -5.1463 2.00000
168 -5.0717 2.00000
169 -5.0604 2.00000
170 -5.0424 2.00000
171 -5.0137 2.00000
172 -4.9867 2.00000
173 -4.9666 2.00000
174 -4.9460 2.00000
175 -4.9314 2.00000
176 -4.9074 2.00000
177 -4.8806 2.00000
178 -4.8394 2.00000
179 -4.8128 2.00000
180 -4.8073 2.00000
181 -4.7712 2.00000
182 -4.7682 2.00000
183 -4.7404 2.00000
184 -4.7094 2.00000
185 -4.6954 2.00000
186 -4.6713 2.00000
187 -4.6691 2.00000
188 -4.6496 2.00000
189 -4.6212 2.00000
190 -4.5822 2.00000
191 -4.5485 2.00000
192 -4.5436 2.00000
193 -4.5209 2.00000
194 -4.5174 2.00000
195 -4.4780 2.00000
196 -4.4673 2.00000
197 -4.4219 2.00000
198 -4.3939 2.00000
199 -4.3873 2.00000
200 -4.3538 2.00000
201 -4.3170 2.00000
202 -4.3013 2.00000
203 -4.2833 2.00000
204 -4.2673 2.00000
205 -4.2435 2.00000
206 -4.2260 2.00000
207 -4.1997 2.00000
208 -4.1793 2.00000
209 -4.1647 2.00000
210 -4.1346 2.00000
211 -4.1161 2.00000
212 -4.0972 2.00000
213 -4.0646 2.00000
214 -3.9988 2.00000
215 -3.9859 2.00000
216 -3.9621 2.00000
217 -3.9209 2.00000
218 -3.9160 2.00000
219 -3.9018 2.00000
220 -3.8756 2.00000
221 -3.8634 2.00000
222 -3.8347 2.00000
223 -3.7934 2.00000
224 -3.7581 2.00000
225 -3.7513 2.00000
226 -3.7415 2.00000
227 -3.7342 2.00000
228 -3.7098 2.00000
229 -3.6858 2.00000
230 -3.6606 2.00000
231 -3.6417 2.00000
232 -3.6251 2.00000
233 -3.6045 2.00000
234 -3.5745 2.00000
235 -3.5515 2.00000
236 -3.5357 2.00000
237 -3.5167 2.00000
238 -3.4908 2.00000
239 -3.4820 2.00000
240 -3.4503 2.00000
241 -3.4315 2.00000
242 -3.3995 2.00000
243 -3.3845 2.00000
244 -3.3539 2.00000
245 -3.3154 2.00000
246 -3.3072 2.00000
247 -3.3038 2.00000
248 -3.2492 2.00000
249 -3.2325 2.00000
250 -3.2213 2.00000
251 -3.2165 2.00000
252 -3.1835 2.00000
253 -3.1424 2.00000
254 -3.1341 2.00000
255 -3.1243 2.00000
256 -3.0860 2.00000
257 -3.0744 2.00000
258 -3.0524 2.00000
259 -3.0452 2.00000
260 -3.0295 2.00000
261 -3.0139 2.00000
262 -3.0048 2.00000
263 -2.9781 2.00000
264 -2.9661 2.00000
265 -2.8976 2.00000
266 -2.8531 2.00000
267 -2.8321 2.00000
268 -2.8134 2.00000
269 -2.7782 2.00000
270 -2.7248 2.00000
271 -2.6885 2.00000
272 -2.6712 2.00000
273 -2.6345 2.00000
274 -2.6240 2.00000
275 -2.5956 2.00000
276 -2.5283 2.00000
277 -2.4578 2.00000
278 -2.4545 2.00000
279 -1.5212 2.00000
280 -0.8395 1.99990
281 2.1542 -0.00000
282 2.9876 -0.00000
283 3.1246 -0.00000
284 3.4684 -0.00000
285 3.7109 -0.00000
286 4.4007 -0.00000
287 4.4031 -0.00000
288 4.4263 -0.00000
289 4.5167 -0.00000
290 4.5964 -0.00000
291 4.6904 0.00000
292 4.8496 0.00000
293 4.9987 0.00000
294 5.1231 0.00000
295 5.2092 0.00000
296 5.2338 0.00000
297 5.3070 0.00000
298 5.3263 0.00000
299 5.3923 0.00000
300 5.4469 0.00000
301 5.4681 0.00000
302 5.5451 0.00000
303 5.6834 0.00000
304 5.7577 0.00000
305 5.7757 0.00000
306 5.8584 0.00000
307 5.8973 0.00000
308 5.9776 0.00000
309 6.0309 0.00000
310 6.1022 0.00000
311 6.1522 0.00000
312 6.1924 0.00000
313 6.2282 0.00000
314 6.2721 0.00000
315 6.2886 0.00000
316 6.3150 0.00000
317 6.3460 0.00000
318 6.3660 0.00000
319 6.4158 0.00000
320 6.4311 0.00000
321 6.4569 0.00000
322 6.5314 0.00000
323 6.5399 0.00000
324 6.5898 0.00000
325 6.6244 0.00000
326 6.6368 0.00000
327 6.6832 0.00000
328 6.7014 0.00000
329 6.7395 0.00000
330 6.7752 0.00000
331 6.7907 0.00000
332 6.8225 0.00000
333 6.8405 0.00000
334 6.8678 0.00000
335 6.9247 0.00000
336 6.9349 0.00000
337 6.9408 0.00000
338 6.9884 0.00000
339 7.0321 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3207 2.00000
2 -21.8404 2.00000
3 -21.7531 2.00000
4 -21.6617 2.00000
5 -21.5845 2.00000
6 -21.5510 2.00000
7 -21.5321 2.00000
8 -21.4403 2.00000
9 -21.3916 2.00000
10 -21.3406 2.00000
11 -21.3192 2.00000
12 -21.3023 2.00000
13 -21.2897 2.00000
14 -21.2821 2.00000
15 -21.2300 2.00000
16 -21.1712 2.00000
17 -21.1544 2.00000
18 -21.0040 2.00000
19 -20.8822 2.00000
20 -20.8507 2.00000
21 -20.8118 2.00000
22 -20.8030 2.00000
23 -20.7706 2.00000
24 -20.6836 2.00000
25 -20.6496 2.00000
26 -20.6123 2.00000
27 -20.5807 2.00000
28 -20.5604 2.00000
29 -20.5112 2.00000
30 -20.4422 2.00000
31 -20.3893 2.00000
32 -20.3523 2.00000
33 -20.2742 2.00000
34 -20.2622 2.00000
35 -20.2577 2.00000
36 -20.2270 2.00000
37 -20.2126 2.00000
38 -20.1906 2.00000
39 -20.1295 2.00000
40 -20.1080 2.00000
41 -20.0462 2.00000
42 -20.0270 2.00000
43 -20.0070 2.00000
44 -19.9767 2.00000
45 -19.9573 2.00000
46 -19.9458 2.00000
47 -19.9328 2.00000
48 -19.8979 2.00000
49 -19.8861 2.00000
50 -19.8658 2.00000
51 -19.8607 2.00000
52 -19.8473 2.00000
53 -19.8316 2.00000
54 -19.8131 2.00000
55 -19.7974 2.00000
56 -19.7792 2.00000
57 -19.7690 2.00000
58 -19.7550 2.00000
59 -19.7440 2.00000
60 -19.7281 2.00000
61 -19.7030 2.00000
62 -19.6983 2.00000
63 -19.6925 2.00000
64 -19.6818 2.00000
65 -19.6514 2.00000
66 -19.6044 2.00000
67 -19.5854 2.00000
68 -19.5276 2.00000
69 -19.1743 2.00000
70 -16.7557 2.00000
71 -11.4582 2.00000
72 -11.3439 2.00000
73 -11.1628 2.00000
74 -11.0345 2.00000
75 -10.9499 2.00000
76 -10.8163 2.00000
77 -10.6705 2.00000
78 -10.6022 2.00000
79 -10.5894 2.00000
80 -10.5269 2.00000
81 -10.5063 2.00000
82 -10.4458 2.00000
83 -10.4105 2.00000
84 -10.2976 2.00000
85 -9.9690 2.00000
86 -9.9001 2.00000
87 -9.8499 2.00000
88 -9.7108 2.00000
89 -9.4045 2.00000
90 -9.2487 2.00000
91 -9.2216 2.00000
92 -9.1964 2.00000
93 -9.1821 2.00000
94 -9.1484 2.00000
95 -9.0977 2.00000
96 -9.0815 2.00000
97 -9.0187 2.00000
98 -8.8803 2.00000
99 -8.7891 2.00000
100 -8.7565 2.00000
101 -8.6584 2.00000
102 -8.5459 2.00000
103 -8.4876 2.00000
104 -8.4178 2.00000
105 -8.3309 2.00000
106 -8.2846 2.00000
107 -8.2063 2.00000
108 -8.1732 2.00000
109 -8.1076 2.00000
110 -8.0658 2.00000
111 -8.0542 2.00000
112 -8.0397 2.00000
113 -7.9880 2.00000
114 -7.9740 2.00000
115 -7.9245 2.00000
116 -7.9102 2.00000
117 -7.8962 2.00000
118 -7.8900 2.00000
119 -7.8718 2.00000
120 -7.8161 2.00000
121 -7.7921 2.00000
122 -7.7328 2.00000
123 -7.7264 2.00000
124 -7.7241 2.00000
125 -7.6687 2.00000
126 -7.6652 2.00000
127 -7.6401 2.00000
128 -7.6211 2.00000
129 -7.5495 2.00000
130 -7.5103 2.00000
131 -7.5072 2.00000
132 -7.4694 2.00000
133 -7.4483 2.00000
134 -7.4164 2.00000
135 -7.4016 2.00000
136 -7.3467 2.00000
137 -7.2066 2.00000
138 -7.0794 2.00000
139 -7.0090 2.00000
140 -6.8236 2.00000
141 -6.5548 2.00000
142 -6.1894 2.00000
143 -5.9514 2.00000
144 -5.9020 2.00000
145 -5.7597 2.00000
146 -5.7449 2.00000
147 -5.7386 2.00000
148 -5.7062 2.00000
149 -5.6386 2.00000
150 -5.5915 2.00000
151 -5.5629 2.00000
152 -5.5485 2.00000
153 -5.5135 2.00000
154 -5.4815 2.00000
155 -5.4417 2.00000
156 -5.3805 2.00000
157 -5.3379 2.00000
158 -5.3273 2.00000
159 -5.3178 2.00000
160 -5.3032 2.00000
161 -5.2853 2.00000
162 -5.2450 2.00000
163 -5.2070 2.00000
164 -5.1981 2.00000
165 -5.1909 2.00000
166 -5.1751 2.00000
167 -5.1389 2.00000
168 -5.1352 2.00000
169 -5.0955 2.00000
170 -5.0793 2.00000
171 -5.0562 2.00000
172 -5.0250 2.00000
173 -5.0110 2.00000
174 -4.9852 2.00000
175 -4.9730 2.00000
176 -4.9327 2.00000
177 -4.9002 2.00000
178 -4.8867 2.00000
179 -4.8608 2.00000
180 -4.8083 2.00000
181 -4.7878 2.00000
182 -4.7493 2.00000
183 -4.7277 2.00000
184 -4.7116 2.00000
185 -4.6965 2.00000
186 -4.6687 2.00000
187 -4.6522 2.00000
188 -4.6167 2.00000
189 -4.5798 2.00000
190 -4.5671 2.00000
191 -4.5521 2.00000
192 -4.5327 2.00000
193 -4.5264 2.00000
194 -4.4912 2.00000
195 -4.4527 2.00000
196 -4.4229 2.00000
197 -4.3993 2.00000
198 -4.3939 2.00000
199 -4.3804 2.00000
200 -4.3356 2.00000
201 -4.3172 2.00000
202 -4.2901 2.00000
203 -4.2643 2.00000
204 -4.2390 2.00000
205 -4.2196 2.00000
206 -4.2040 2.00000
207 -4.1737 2.00000
208 -4.1718 2.00000
209 -4.1417 2.00000
210 -4.1155 2.00000
211 -4.1045 2.00000
212 -4.0839 2.00000
213 -4.0685 2.00000
214 -4.0415 2.00000
215 -4.0059 2.00000
216 -3.9835 2.00000
217 -3.9571 2.00000
218 -3.9055 2.00000
219 -3.8946 2.00000
220 -3.8811 2.00000
221 -3.8555 2.00000
222 -3.8495 2.00000
223 -3.8274 2.00000
224 -3.8166 2.00000
225 -3.7831 2.00000
226 -3.7766 2.00000
227 -3.7366 2.00000
228 -3.7314 2.00000
229 -3.6941 2.00000
230 -3.6864 2.00000
231 -3.6775 2.00000
232 -3.6463 2.00000
233 -3.6190 2.00000
234 -3.5913 2.00000
235 -3.5635 2.00000
236 -3.5490 2.00000
237 -3.5367 2.00000
238 -3.5160 2.00000
239 -3.4918 2.00000
240 -3.4371 2.00000
241 -3.3782 2.00000
242 -3.3667 2.00000
243 -3.3411 2.00000
244 -3.3393 2.00000
245 -3.3092 2.00000
246 -3.3019 2.00000
247 -3.2934 2.00000
248 -3.2751 2.00000
249 -3.2486 2.00000
250 -3.2248 2.00000
251 -3.1788 2.00000
252 -3.1344 2.00000
253 -3.1277 2.00000
254 -3.1203 2.00000
255 -3.1052 2.00000
256 -3.0921 2.00000
257 -3.0795 2.00000
258 -3.0581 2.00000
259 -3.0423 2.00000
260 -3.0209 2.00000
261 -2.9977 2.00000
262 -2.9853 2.00000
263 -2.9678 2.00000
264 -2.9428 2.00000
265 -2.9175 2.00000
266 -2.8735 2.00000
267 -2.8607 2.00000
268 -2.8080 2.00000
269 -2.7649 2.00000
270 -2.7270 2.00000
271 -2.7137 2.00000
272 -2.6643 2.00000
273 -2.6588 2.00000
274 -2.6184 2.00000
275 -2.6081 2.00000
276 -2.5483 2.00000
277 -2.4985 2.00000
278 -2.4624 2.00000
279 -1.5137 2.00000
280 -0.8395 1.99985
281 2.3236 -0.00000
282 2.9841 -0.00000
283 3.4898 -0.00000
284 3.5878 -0.00000
285 3.6233 -0.00000
286 3.9421 -0.00000
287 4.1108 -0.00000
288 4.3812 -0.00000
289 4.5523 -0.00000
290 4.6877 0.00000
291 4.7178 0.00000
292 4.7582 0.00000
293 4.8252 0.00000
294 4.9672 0.00000
295 5.0206 0.00000
296 5.1700 0.00000
297 5.2291 0.00000
298 5.4671 0.00000
299 5.5427 0.00000
300 5.5742 0.00000
301 5.6162 0.00000
302 5.6831 0.00000
303 5.7087 0.00000
304 5.7324 0.00000
305 5.7778 0.00000
306 5.8981 0.00000
307 5.9215 0.00000
308 5.9723 0.00000
309 6.0352 0.00000
310 6.1213 0.00000
311 6.1363 0.00000
312 6.1444 0.00000
313 6.2310 0.00000
314 6.2730 0.00000
315 6.2890 0.00000
316 6.3504 0.00000
317 6.3785 0.00000
318 6.4024 0.00000
319 6.4401 0.00000
320 6.4873 0.00000
321 6.5146 0.00000
322 6.5574 0.00000
323 6.5855 0.00000
324 6.6170 0.00000
325 6.6493 0.00000
326 6.6798 0.00000
327 6.7254 0.00000
328 6.7525 0.00000
329 6.7660 0.00000
330 6.7757 0.00000
331 6.8240 0.00000
332 6.8436 0.00000
333 6.8526 0.00000
334 6.8902 0.00000
335 6.9124 0.00000
336 6.9415 0.00000
337 6.9586 0.00000
338 6.9770 0.00000
339 7.0332 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.3247 2.00000
2 -21.8083 2.00000
3 -21.7401 2.00000
4 -21.6761 2.00000
5 -21.6352 2.00000
6 -21.5503 2.00000
7 -21.5292 2.00000
8 -21.4287 2.00000
9 -21.3649 2.00000
10 -21.3421 2.00000
11 -21.3206 2.00000
12 -21.2820 2.00000
13 -21.2672 2.00000
14 -21.2537 2.00000
15 -21.2482 2.00000
16 -21.2164 2.00000
17 -21.1932 2.00000
18 -20.9833 2.00000
19 -20.9347 2.00000
20 -20.8932 2.00000
21 -20.8471 2.00000
22 -20.7529 2.00000
23 -20.7102 2.00000
24 -20.6531 2.00000
25 -20.6239 2.00000
26 -20.6209 2.00000
27 -20.5672 2.00000
28 -20.5399 2.00000
29 -20.5363 2.00000
30 -20.4842 2.00000
31 -20.4224 2.00000
32 -20.3377 2.00000
33 -20.3140 2.00000
34 -20.2626 2.00000
35 -20.2430 2.00000
36 -20.2420 2.00000
37 -20.1926 2.00000
38 -20.1723 2.00000
39 -20.1208 2.00000
40 -20.0943 2.00000
41 -20.0542 2.00000
42 -20.0310 2.00000
43 -20.0073 2.00000
44 -19.9829 2.00000
45 -19.9544 2.00000
46 -19.9197 2.00000
47 -19.8931 2.00000
48 -19.8904 2.00000
49 -19.8749 2.00000
50 -19.8647 2.00000
51 -19.8506 2.00000
52 -19.8425 2.00000
53 -19.8325 2.00000
54 -19.8169 2.00000
55 -19.7970 2.00000
56 -19.7898 2.00000
57 -19.7774 2.00000
58 -19.7519 2.00000
59 -19.7451 2.00000
60 -19.7314 2.00000
61 -19.7045 2.00000
62 -19.6879 2.00000
63 -19.6837 2.00000
64 -19.6793 2.00000
65 -19.6605 2.00000
66 -19.6559 2.00000
67 -19.6283 2.00000
68 -19.5114 2.00000
69 -19.1691 2.00000
70 -16.7557 2.00000
71 -11.4878 2.00000
72 -11.4011 2.00000
73 -11.1820 2.00000
74 -11.0193 2.00000
75 -10.8373 2.00000
76 -10.7791 2.00000
77 -10.6554 2.00000
78 -10.6107 2.00000
79 -10.5614 2.00000
80 -10.5097 2.00000
81 -10.4879 2.00000
82 -10.4857 2.00000
83 -10.4379 2.00000
84 -10.3218 2.00000
85 -9.9753 2.00000
86 -9.9489 2.00000
87 -9.7989 2.00000
88 -9.7430 2.00000
89 -9.3508 2.00000
90 -9.2699 2.00000
91 -9.2446 2.00000
92 -9.2088 2.00000
93 -9.1782 2.00000
94 -9.1201 2.00000
95 -9.1054 2.00000
96 -9.0875 2.00000
97 -9.0414 2.00000
98 -8.8356 2.00000
99 -8.7271 2.00000
100 -8.6116 2.00000
101 -8.5374 2.00000
102 -8.4934 2.00000
103 -8.4623 2.00000
104 -8.4362 2.00000
105 -8.3851 2.00000
106 -8.3634 2.00000
107 -8.3417 2.00000
108 -8.3111 2.00000
109 -8.1977 2.00000
110 -8.1322 2.00000
111 -8.0824 2.00000
112 -8.0729 2.00000
113 -7.9990 2.00000
114 -7.9746 2.00000
115 -7.9290 2.00000
116 -7.9106 2.00000
117 -7.8947 2.00000
118 -7.8421 2.00000
119 -7.8373 2.00000
120 -7.8028 2.00000
121 -7.7938 2.00000
122 -7.7510 2.00000
123 -7.7059 2.00000
124 -7.6991 2.00000
125 -7.6834 2.00000
126 -7.6556 2.00000
127 -7.6486 2.00000
128 -7.5888 2.00000
129 -7.5758 2.00000
130 -7.5543 2.00000
131 -7.5262 2.00000
132 -7.5073 2.00000
133 -7.4204 2.00000
134 -7.3962 2.00000
135 -7.3673 2.00000
136 -7.3643 2.00000
137 -7.1855 2.00000
138 -7.0923 2.00000
139 -7.0172 2.00000
140 -6.8425 2.00000
141 -6.5021 2.00000
142 -6.1839 2.00000
143 -5.9971 2.00000
144 -5.8702 2.00000
145 -5.8262 2.00000
146 -5.6769 2.00000
147 -5.6243 2.00000
148 -5.6111 2.00000
149 -5.5753 2.00000
150 -5.5662 2.00000
151 -5.5461 2.00000
152 -5.5277 2.00000
153 -5.5029 2.00000
154 -5.4835 2.00000
155 -5.4581 2.00000
156 -5.4361 2.00000
157 -5.4090 2.00000
158 -5.3990 2.00000
159 -5.3441 2.00000
160 -5.3201 2.00000
161 -5.2973 2.00000
162 -5.2640 2.00000
163 -5.2225 2.00000
164 -5.1901 2.00000
165 -5.1556 2.00000
166 -5.1459 2.00000
167 -5.1302 2.00000
168 -5.0968 2.00000
169 -5.0651 2.00000
170 -5.0544 2.00000
171 -5.0490 2.00000
172 -5.0306 2.00000
173 -5.0059 2.00000
174 -4.9647 2.00000
175 -4.9332 2.00000
176 -4.9152 2.00000
177 -4.8745 2.00000
178 -4.8668 2.00000
179 -4.8371 2.00000
180 -4.8056 2.00000
181 -4.7843 2.00000
182 -4.7798 2.00000
183 -4.7505 2.00000
184 -4.7427 2.00000
185 -4.7218 2.00000
186 -4.7053 2.00000
187 -4.6685 2.00000
188 -4.6664 2.00000
189 -4.6154 2.00000
190 -4.5954 2.00000
191 -4.5791 2.00000
192 -4.5410 2.00000
193 -4.5250 2.00000
194 -4.4957 2.00000
195 -4.4527 2.00000
196 -4.4324 2.00000
197 -4.4144 2.00000
198 -4.3925 2.00000
199 -4.3486 2.00000
200 -4.3190 2.00000
201 -4.3067 2.00000
202 -4.2649 2.00000
203 -4.2403 2.00000
204 -4.2316 2.00000
205 -4.2057 2.00000
206 -4.1890 2.00000
207 -4.1674 2.00000
208 -4.1457 2.00000
209 -4.1249 2.00000
210 -4.1134 2.00000
211 -4.1053 2.00000
212 -4.0677 2.00000
213 -4.0526 2.00000
214 -4.0425 2.00000
215 -4.0163 2.00000
216 -4.0006 2.00000
217 -3.9908 2.00000
218 -3.9570 2.00000
219 -3.9353 2.00000
220 -3.9082 2.00000
221 -3.8966 2.00000
222 -3.8774 2.00000
223 -3.8353 2.00000
224 -3.7965 2.00000
225 -3.7858 2.00000
226 -3.7675 2.00000
227 -3.7402 2.00000
228 -3.7015 2.00000
229 -3.6886 2.00000
230 -3.6722 2.00000
231 -3.6513 2.00000
232 -3.6271 2.00000
233 -3.5982 2.00000
234 -3.5913 2.00000
235 -3.5722 2.00000
236 -3.5464 2.00000
237 -3.4985 2.00000
238 -3.4499 2.00000
239 -3.4399 2.00000
240 -3.4300 2.00000
241 -3.3892 2.00000
242 -3.3797 2.00000
243 -3.3682 2.00000
244 -3.3150 2.00000
245 -3.2956 2.00000
246 -3.2885 2.00000
247 -3.2764 2.00000
248 -3.2601 2.00000
249 -3.2466 2.00000
250 -3.2426 2.00000
251 -3.2155 2.00000
252 -3.2101 2.00000
253 -3.1575 2.00000
254 -3.1421 2.00000
255 -3.1285 2.00000
256 -3.1082 2.00000
257 -3.0884 2.00000
258 -3.0807 2.00000
259 -3.0546 2.00000
260 -3.0166 2.00000
261 -3.0126 2.00000
262 -2.9851 2.00000
263 -2.9640 2.00000
264 -2.9333 2.00000
265 -2.9260 2.00000
266 -2.8744 2.00000
267 -2.8495 2.00000
268 -2.8257 2.00000
269 -2.7537 2.00000
270 -2.6991 2.00000
271 -2.6793 2.00000
272 -2.6734 2.00000
273 -2.6479 2.00000
274 -2.6425 2.00000
275 -2.6395 2.00000
276 -2.5082 2.00000
277 -2.4926 2.00000
278 -2.4747 2.00000
279 -1.5215 2.00000
280 -0.8396 2.00006
281 2.3017 -0.00000
282 3.1235 -0.00000
283 3.4749 -0.00000
284 3.5794 -0.00000
285 3.6056 -0.00000
286 3.7612 -0.00000
287 4.1110 -0.00000
288 4.2058 -0.00000
289 4.5671 -0.00000
290 4.6950 0.00000
291 4.7365 0.00000
292 4.7517 0.00000
293 4.8387 0.00000
294 5.0372 0.00000
295 5.1536 0.00000
296 5.3125 0.00000
297 5.3283 0.00000
298 5.4820 0.00000
299 5.5555 0.00000
300 5.5648 0.00000
301 5.5721 0.00000
302 5.6533 0.00000
303 5.6715 0.00000
304 5.7066 0.00000
305 5.7812 0.00000
306 5.8450 0.00000
307 5.8720 0.00000
308 5.9238 0.00000
309 6.0062 0.00000
310 6.0370 0.00000
311 6.0948 0.00000
312 6.1677 0.00000
313 6.2196 0.00000
314 6.2424 0.00000
315 6.3354 0.00000
316 6.3985 0.00000
317 6.4208 0.00000
318 6.4383 0.00000
319 6.4514 0.00000
320 6.4775 0.00000
321 6.5098 0.00000
322 6.5285 0.00000
323 6.5574 0.00000
324 6.5995 0.00000
325 6.6271 0.00000
326 6.6556 0.00000
327 6.6757 0.00000
328 6.7421 0.00000
329 6.7523 0.00000
330 6.7940 0.00000
331 6.8188 0.00000
332 6.8446 0.00000
333 6.8734 0.00000
334 6.8924 0.00000
335 6.9240 0.00000
336 6.9704 0.00000
337 7.0109 0.00000
338 7.0343 0.00000
339 7.0632 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.3086 2.00000
2 -21.8128 2.00000
3 -21.7063 2.00000
4 -21.6723 2.00000
5 -21.6082 2.00000
6 -21.5543 2.00000
7 -21.5357 2.00000
8 -21.4695 2.00000
9 -21.4671 2.00000
10 -21.4225 2.00000
11 -21.3723 2.00000
12 -21.3099 2.00000
13 -21.2845 2.00000
14 -21.2122 2.00000
15 -21.1767 2.00000
16 -21.1489 2.00000
17 -21.0521 2.00000
18 -21.0240 2.00000
19 -20.9809 2.00000
20 -20.8982 2.00000
21 -20.8749 2.00000
22 -20.7963 2.00000
23 -20.7642 2.00000
24 -20.6692 2.00000
25 -20.6576 2.00000
26 -20.6015 2.00000
27 -20.5292 2.00000
28 -20.4939 2.00000
29 -20.4508 2.00000
30 -20.4208 2.00000
31 -20.3791 2.00000
32 -20.3439 2.00000
33 -20.3253 2.00000
34 -20.3039 2.00000
35 -20.2151 2.00000
36 -20.1611 2.00000
37 -20.1488 2.00000
38 -20.1217 2.00000
39 -20.1121 2.00000
40 -20.1041 2.00000
41 -20.0840 2.00000
42 -20.0648 2.00000
43 -20.0178 2.00000
44 -19.9929 2.00000
45 -19.9713 2.00000
46 -19.9421 2.00000
47 -19.9382 2.00000
48 -19.8897 2.00000
49 -19.8771 2.00000
50 -19.8672 2.00000
51 -19.8530 2.00000
52 -19.8450 2.00000
53 -19.8331 2.00000
54 -19.8264 2.00000
55 -19.7971 2.00000
56 -19.7866 2.00000
57 -19.7715 2.00000
58 -19.7531 2.00000
59 -19.7492 2.00000
60 -19.7485 2.00000
61 -19.7380 2.00000
62 -19.7266 2.00000
63 -19.6832 2.00000
64 -19.6709 2.00000
65 -19.6551 2.00000
66 -19.6467 2.00000
67 -19.6257 2.00000
68 -19.5110 2.00000
69 -19.1740 2.00000
70 -16.7557 2.00000
71 -11.3293 2.00000
72 -11.1717 2.00000
73 -11.1093 2.00000
74 -11.0575 2.00000
75 -11.0475 2.00000
76 -10.8493 2.00000
77 -10.7975 2.00000
78 -10.7464 2.00000
79 -10.7008 2.00000
80 -10.6747 2.00000
81 -10.4662 2.00000
82 -10.3371 2.00000
83 -10.2708 2.00000
84 -10.2616 2.00000
85 -9.9490 2.00000
86 -9.8708 2.00000
87 -9.7954 2.00000
88 -9.7065 2.00000
89 -9.4792 2.00000
90 -9.4181 2.00000
91 -9.3160 2.00000
92 -9.2311 2.00000
93 -9.1488 2.00000
94 -9.0704 2.00000
95 -9.0446 2.00000
96 -8.9119 2.00000
97 -8.8570 2.00000
98 -8.7607 2.00000
99 -8.7466 2.00000
100 -8.6900 2.00000
101 -8.6813 2.00000
102 -8.5499 2.00000
103 -8.4869 2.00000
104 -8.4630 2.00000
105 -8.3858 2.00000
106 -8.3794 2.00000
107 -8.3636 2.00000
108 -8.3521 2.00000
109 -8.2562 2.00000
110 -8.1424 2.00000
111 -8.0103 2.00000
112 -7.9905 2.00000
113 -7.9859 2.00000
114 -7.9489 2.00000
115 -7.8984 2.00000
116 -7.8816 2.00000
117 -7.8660 2.00000
118 -7.8436 2.00000
119 -7.8364 2.00000
120 -7.8052 2.00000
121 -7.7798 2.00000
122 -7.7653 2.00000
123 -7.7468 2.00000
124 -7.7175 2.00000
125 -7.6786 2.00000
126 -7.6608 2.00000
127 -7.6360 2.00000
128 -7.6084 2.00000
129 -7.5920 2.00000
130 -7.5339 2.00000
131 -7.5221 2.00000
132 -7.5132 2.00000
133 -7.4528 2.00000
134 -7.4167 2.00000
135 -7.4010 2.00000
136 -7.3856 2.00000
137 -7.1900 2.00000
138 -7.0405 2.00000
139 -7.0178 2.00000
140 -6.8392 2.00000
141 -6.5563 2.00000
142 -6.1813 2.00000
143 -5.9449 2.00000
144 -5.8612 2.00000
145 -5.7677 2.00000
146 -5.6839 2.00000
147 -5.6606 2.00000
148 -5.6417 2.00000
149 -5.6236 2.00000
150 -5.5896 2.00000
151 -5.5567 2.00000
152 -5.5104 2.00000
153 -5.5051 2.00000
154 -5.4522 2.00000
155 -5.4394 2.00000
156 -5.3931 2.00000
157 -5.3634 2.00000
158 -5.3360 2.00000
159 -5.3300 2.00000
160 -5.3110 2.00000
161 -5.2804 2.00000
162 -5.2625 2.00000
163 -5.2354 2.00000
164 -5.1967 2.00000
165 -5.1819 2.00000
166 -5.1655 2.00000
167 -5.1455 2.00000
168 -5.1316 2.00000
169 -5.0970 2.00000
170 -5.0895 2.00000
171 -5.0458 2.00000
172 -5.0258 2.00000
173 -4.9863 2.00000
174 -4.9633 2.00000
175 -4.9107 2.00000
176 -4.8983 2.00000
177 -4.8861 2.00000
178 -4.8581 2.00000
179 -4.8482 2.00000
180 -4.8327 2.00000
181 -4.7996 2.00000
182 -4.7812 2.00000
183 -4.7675 2.00000
184 -4.7448 2.00000
185 -4.7378 2.00000
186 -4.7180 2.00000
187 -4.6845 2.00000
188 -4.6488 2.00000
189 -4.6380 2.00000
190 -4.6063 2.00000
191 -4.5711 2.00000
192 -4.5218 2.00000
193 -4.4844 2.00000
194 -4.4598 2.00000
195 -4.4404 2.00000
196 -4.4208 2.00000
197 -4.3864 2.00000
198 -4.3392 2.00000
199 -4.3255 2.00000
200 -4.3226 2.00000
201 -4.2668 2.00000
202 -4.2545 2.00000
203 -4.2354 2.00000
204 -4.2188 2.00000
205 -4.1965 2.00000
206 -4.1876 2.00000
207 -4.1624 2.00000
208 -4.1504 2.00000
209 -4.1440 2.00000
210 -4.1261 2.00000
211 -4.1124 2.00000
212 -4.0991 2.00000
213 -4.0568 2.00000
214 -4.0094 2.00000
215 -3.9949 2.00000
216 -3.9892 2.00000
217 -3.9799 2.00000
218 -3.9423 2.00000
219 -3.9195 2.00000
220 -3.8959 2.00000
221 -3.8788 2.00000
222 -3.8602 2.00000
223 -3.8478 2.00000
224 -3.8219 2.00000
225 -3.8079 2.00000
226 -3.7831 2.00000
227 -3.7573 2.00000
228 -3.7471 2.00000
229 -3.7324 2.00000
230 -3.7215 2.00000
231 -3.6868 2.00000
232 -3.6669 2.00000
233 -3.6262 2.00000
234 -3.5971 2.00000
235 -3.5757 2.00000
236 -3.5465 2.00000
237 -3.5297 2.00000
238 -3.4922 2.00000
239 -3.4661 2.00000
240 -3.4365 2.00000
241 -3.4167 2.00000
242 -3.3853 2.00000
243 -3.3649 2.00000
244 -3.3289 2.00000
245 -3.3149 2.00000
246 -3.2727 2.00000
247 -3.2614 2.00000
248 -3.2347 2.00000
249 -3.2187 2.00000
250 -3.1775 2.00000
251 -3.1665 2.00000
252 -3.1493 2.00000
253 -3.1395 2.00000
254 -3.1113 2.00000
255 -3.0994 2.00000
256 -3.0845 2.00000
257 -3.0764 2.00000
258 -3.0670 2.00000
259 -3.0561 2.00000
260 -3.0293 2.00000
261 -3.0201 2.00000
262 -2.9864 2.00000
263 -2.9545 2.00000
264 -2.9454 2.00000
265 -2.8896 2.00000
266 -2.8850 2.00000
267 -2.8668 2.00000
268 -2.8546 2.00000
269 -2.7814 2.00000
270 -2.7311 2.00000
271 -2.7139 2.00000
272 -2.6901 2.00000
273 -2.6393 2.00000
274 -2.6062 2.00000
275 -2.5904 2.00000
276 -2.5673 2.00000
277 -2.5328 2.00000
278 -2.4957 2.00000
279 -1.5139 2.00000
280 -0.8396 2.00019
281 2.3867 -0.00000
282 3.3167 -0.00000
283 3.4360 -0.00000
284 3.7169 -0.00000
285 3.9836 -0.00000
286 4.0109 -0.00000
287 4.0361 -0.00000
288 4.0738 -0.00000
289 4.2948 -0.00000
290 4.4636 -0.00000
291 4.5020 -0.00000
292 4.6274 -0.00000
293 4.7049 0.00000
294 4.8813 0.00000
295 4.9670 0.00000
296 5.1271 0.00000
297 5.1392 0.00000
298 5.2955 0.00000
299 5.3794 0.00000
300 5.4707 0.00000
301 5.5686 0.00000
302 5.6330 0.00000
303 5.6922 0.00000
304 5.8405 0.00000
305 5.8586 0.00000
306 5.9290 0.00000
307 6.0325 0.00000
308 6.0918 0.00000
309 6.1301 0.00000
310 6.1676 0.00000
311 6.2354 0.00000
312 6.3186 0.00000
313 6.3262 0.00000
314 6.3624 0.00000
315 6.3821 0.00000
316 6.4225 0.00000
317 6.4597 0.00000
318 6.5012 0.00000
319 6.5317 0.00000
320 6.5496 0.00000
321 6.5800 0.00000
322 6.5949 0.00000
323 6.6230 0.00000
324 6.6519 0.00000
325 6.7014 0.00000
326 6.7130 0.00000
327 6.7455 0.00000
328 6.7784 0.00000
329 6.8077 0.00000
330 6.8225 0.00000
331 6.8527 0.00000
332 6.8725 0.00000
333 6.8915 0.00000
334 6.9007 0.00000
335 6.9425 0.00000
336 6.9768 0.00000
337 6.9853 0.00000
338 7.0059 0.00000
339 7.0710 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
19.205 26.800 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.800 37.403 -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 4.282 0.000 -0.000 7.987
-0.003 -0.005 7.987 -0.000 0.000 14.905 -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 57537.28344 57648.78799-69173.56539 9.10959 311.18156 -136.34038
Hartree 67582.48959 67328.77136-56934.29468 28.82261 352.04370 -77.01237
E(xc) -2608.24190 -2606.59758 -2608.05149 0.66188 -0.15691 -0.20073
Local ************************118203.69786 -18.81414 -677.89831 179.30181
n-local -799.60984 -789.76077 -775.14220 -9.91453 -3.23174 -1.21293
augment 335.83284 330.31854 328.77050 0.43968 1.05301 2.27244
Kinetic 10536.56855 10450.80465 10426.91209 4.08243 16.01504 32.77499
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.9611317 -31.0640798 -48.0761173 14.3875087 -0.9936563 -0.4171698
in kB -17.9780463 -22.3736437 -34.6264214 10.3624828 -0.7156726 -0.3004630
external PRESSURE = -24.9927038 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
-----------------------------------------------------------------------------------------------
0.444E+01 0.107E+02 0.739E+02 -.400E+01 -.989E+01 -.737E+02 -.444E+00 -.718E+00 -.724E-01 -.811E-04 -.127E-03 -.131E-04
0.226E+01 0.769E+01 0.232E+03 -.241E+01 -.748E+01 -.231E+03 0.764E-01 -.269E+00 -.343E+00 0.399E-05 -.440E-04 0.189E-03
0.409E+02 0.538E+02 -.457E+03 -.408E+02 -.550E+02 0.457E+03 -.100E+00 0.118E+01 0.656E-01 -.529E-04 -.113E-03 0.383E-03
0.226E+01 -.918E+01 0.508E+03 -.259E+01 0.118E+02 -.510E+03 0.319E+00 -.270E+01 0.144E+01 0.873E-05 -.223E-03 -.467E-04
0.168E+02 -.108E+01 -.756E+02 -.141E+02 0.211E+01 0.762E+02 -.282E+01 -.598E+00 -.118E+01 -.183E-03 -.794E-04 -.115E-03
0.814E+01 0.271E+00 0.375E+03 -.796E+01 -.974E-01 -.376E+03 -.190E+00 -.157E+00 0.265E+00 -.385E-04 -.108E-03 0.224E-03
-.108E+02 0.457E+01 -.218E+03 0.459E+01 -.215E+01 0.219E+03 0.623E+01 -.249E+01 -.113E+01 0.444E-04 -.182E-03 0.398E-04
-.246E+00 0.307E+00 0.751E+02 0.148E+00 -.465E+00 -.749E+02 0.485E-02 -.371E-01 0.471E-02 -.627E-04 0.924E-04 0.174E-04
-.386E+00 0.573E+01 0.228E+03 0.278E+00 -.537E+01 -.228E+03 0.833E-01 -.352E+00 -.275E+00 0.285E-04 0.397E-04 0.190E-03
0.998E+01 -.539E+02 -.457E+03 -.121E+02 0.544E+02 0.457E+03 0.232E+01 -.342E+00 0.284E+00 0.884E-04 0.162E-03 0.633E-03
0.305E+01 -.145E+02 0.510E+03 -.329E+01 0.171E+02 -.511E+03 0.244E+00 -.262E+01 0.159E+01 -.269E-05 0.172E-04 -.145E-03
0.109E+02 0.331E+01 -.101E+03 -.102E+02 -.361E+01 0.100E+03 -.403E+00 0.177E+00 0.588E+00 -.200E-03 0.886E-04 -.272E-04
0.662E+01 -.217E+01 0.374E+03 -.655E+01 0.217E+01 -.374E+03 -.715E-01 -.337E-01 0.347E+00 -.323E-04 0.839E-04 0.207E-03
0.173E+01 0.152E+02 -.273E+03 -.829E+00 -.151E+02 0.274E+03 -.959E+00 -.460E-01 -.109E+01 0.393E-05 0.178E-03 0.640E-04
-.362E+01 -.189E+01 0.814E+02 0.368E+01 0.143E+01 -.817E+02 -.387E-01 0.407E+00 0.213E+00 0.823E-04 -.118E-03 0.322E-04
-.643E+01 0.630E+01 0.227E+03 0.643E+01 -.600E+01 -.228E+03 0.788E-01 -.316E+00 0.211E+00 -.778E-06 -.293E-04 0.241E-03
-.470E+02 0.874E+02 -.488E+03 0.440E+02 -.837E+02 0.485E+03 0.302E+01 -.360E+01 0.239E+01 0.219E-04 -.155E-03 0.260E-03
-.579E+01 -.438E+01 0.511E+03 0.540E+01 0.717E+01 -.513E+03 0.443E+00 -.279E+01 0.155E+01 0.127E-04 -.239E-03 0.413E-04
0.195E+01 -.168E+02 -.661E+02 -.256E+01 0.179E+02 0.657E+02 0.379E+00 -.329E+00 0.167E+00 0.146E-03 -.538E-04 -.147E-03
-.125E+01 0.689E+00 0.381E+03 0.129E+01 -.672E+00 -.381E+03 -.126E-01 0.269E-01 -.358E+00 0.100E-03 -.103E-03 0.246E-03
-.820E+01 -.225E+02 -.226E+03 0.111E+02 0.224E+02 0.224E+03 -.294E+01 0.138E+00 0.148E+01 0.831E-05 -.182E-03 0.103E-03
-.276E+01 -.821E+01 0.749E+02 0.258E+01 0.725E+01 -.745E+02 0.125E+00 0.898E+00 -.246E+00 0.734E-04 0.139E-03 0.386E-04
0.559E-01 0.457E+01 0.233E+03 0.306E+00 -.435E+01 -.233E+03 -.305E+00 -.193E+00 0.220E+00 -.950E-05 0.234E-04 0.237E-03
-.246E+02 -.770E+02 -.469E+03 0.217E+02 0.788E+02 0.474E+03 0.294E+01 -.200E+01 -.422E+01 0.798E-04 0.204E-03 0.447E-03
-.654E+01 -.674E+01 0.512E+03 0.601E+01 0.953E+01 -.514E+03 0.567E+00 -.279E+01 0.156E+01 0.212E-04 0.234E-04 -.230E-04
-.361E+01 0.342E+01 -.103E+03 0.250E+01 -.493E+01 0.102E+03 0.145E+01 0.844E+00 0.242E+01 0.194E-03 0.616E-04 -.293E-04
-.264E+01 -.642E+01 0.385E+03 0.243E+01 0.606E+01 -.385E+03 0.212E+00 0.373E+00 -.101E+00 0.107E-03 0.120E-03 0.231E-03
-.233E+02 0.191E+02 -.280E+03 0.206E+02 -.193E+02 0.279E+03 0.270E+01 0.214E+00 0.100E+01 -.258E-04 0.161E-03 0.127E-03
-.282E+02 0.252E+02 -.550E+03 0.322E+02 -.247E+02 0.547E+03 -.416E+01 -.437E+00 0.263E+01 -.127E-03 -.655E-04 0.499E-03
0.149E+01 0.673E+02 -.567E+03 -.404E+01 -.657E+02 0.564E+03 0.253E+01 -.190E+01 0.262E+01 0.157E-03 -.242E-03 0.465E-03
0.881E+02 -.544E+02 -.578E+03 -.762E+02 0.510E+02 0.577E+03 -.130E+02 0.462E+01 0.340E+01 0.105E-04 0.400E-04 0.472E-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 0.590E-05 0.738E-04 -.204E-03
0.515E+02 -.261E+02 -.114E+03 -.618E+02 0.383E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 -.224E-03 -.983E-04 -.425E-04
0.108E+03 0.533E+01 0.458E+03 -.132E+03 -.705E+01 -.458E+03 0.240E+02 0.174E+01 -.323E+00 -.367E-04 -.998E-04 0.259E-03
0.799E+02 0.958E+02 -.345E+03 -.878E+02 -.106E+03 0.326E+03 0.789E+01 0.105E+02 0.188E+02 -.142E-04 -.284E-03 0.367E-03
-.381E+02 0.794E+02 0.863E+03 0.315E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.145E+02 -.798E-04 -.360E-03 -.619E-04
-.629E+02 -.289E+02 0.701E+02 0.813E+02 0.385E+02 -.790E+02 -.184E+02 -.971E+01 0.884E+01 -.176E-03 -.189E-03 -.150E-03
-.858E+02 0.658E+01 0.448E+03 0.107E+03 -.915E+01 -.448E+03 -.211E+02 0.249E+01 -.132E+00 -.331E-04 -.795E-04 0.346E-03
0.107E+02 -.295E+02 -.638E+03 -.193E+01 0.167E+02 0.655E+03 -.868E+01 0.133E+02 -.168E+02 0.104E-04 -.601E-04 0.464E-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 -.745E-04 -.151E-03 0.388E-03
0.619E+02 -.718E+01 -.959E+02 -.760E+02 0.408E+01 0.802E+02 0.136E+02 0.242E+01 0.170E+02 0.190E-03 -.148E-03 -.151E-03
0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.637E+03 0.174E+01 -.212E+02 -.450E+01 -.117E-03 -.146E-03 0.304E-03
0.451E+02 -.805E+02 -.326E+03 -.505E+02 0.970E+02 0.342E+03 0.545E+01 -.165E+02 -.163E+02 -.170E-03 -.182E-03 -.299E-04
-.216E+02 0.973E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.907E+01 -.285E-04 -.753E-04 -.225E-05
0.768E+02 0.875E+02 -.862E+03 -.800E+02 -.712E+02 0.892E+03 0.319E+01 -.162E+02 -.307E+02 -.608E-04 -.119E-03 0.527E-03
-.256E+02 -.456E+02 0.304E+03 0.321E+02 0.587E+02 -.314E+03 -.655E+01 -.131E+02 0.106E+02 -.679E-04 -.125E-03 0.106E-03
-.639E+02 0.116E+03 -.937E+03 0.679E+02 -.123E+03 0.959E+03 -.404E+01 0.707E+01 -.223E+02 -.645E-04 -.105E-03 0.542E-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 0.153E-03 -.509E-04 0.249E-03
0.725E+02 -.446E+02 -.681E+02 -.880E+02 0.538E+02 0.774E+02 0.152E+02 -.902E+01 -.971E+01 -.187E-03 0.708E-04 -.139E-03
0.103E+03 -.233E+00 0.456E+03 -.127E+03 -.123E+01 -.455E+03 0.241E+02 0.152E+01 -.506E+00 -.247E-04 0.143E-03 0.285E-03
-.762E+02 0.134E+01 -.432E+03 0.935E+02 -.158E+02 0.418E+03 -.174E+02 0.142E+02 0.135E+02 0.587E-04 0.367E-03 0.312E-03
-.461E+02 0.852E+02 0.861E+03 0.403E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.159E+02 -.643E-04 0.264E-03 -.249E-04
-.515E+02 -.408E+02 0.604E+02 0.660E+02 0.514E+02 -.713E+02 -.146E+02 -.105E+02 0.109E+02 -.171E-03 0.218E-03 -.415E-04
-.893E+02 0.382E+01 0.447E+03 0.111E+03 -.555E+01 -.447E+03 -.219E+02 0.168E+01 -.268E+00 -.332E-04 0.305E-04 0.349E-03
-.683E+02 0.784E+02 -.703E+03 0.884E+02 -.871E+02 0.720E+03 -.201E+02 0.868E+01 -.170E+02 0.540E-04 0.131E-03 0.524E-03
0.100E+02 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.240E+01 -.766E-04 0.192E-03 0.375E-03
0.444E+02 0.277E+02 -.143E+03 -.556E+02 -.317E+02 0.126E+03 0.116E+02 0.417E+01 0.169E+02 0.178E-03 0.166E-03 -.137E-04
0.182E+02 -.985E+02 0.648E+03 -.199E+02 0.120E+03 -.644E+03 0.162E+01 -.211E+02 -.384E+01 -.137E-03 0.828E-04 0.213E-03
0.565E+02 0.628E+01 -.402E+03 -.680E+02 -.389E+01 0.420E+03 0.115E+02 -.240E+01 -.171E+02 -.170E-03 0.173E-03 0.639E-04
-.358E+02 0.770E+02 0.132E+03 0.452E+02 -.961E+02 -.118E+03 -.936E+01 0.191E+02 -.133E+02 -.109E-04 0.697E-04 -.488E-04
-.411E+02 -.393E+02 0.346E+03 0.519E+02 0.498E+02 -.362E+03 -.109E+02 -.104E+02 0.159E+02 -.552E-04 0.892E-04 0.156E-03
-.113E+03 -.740E+02 -.929E+03 0.125E+03 0.812E+02 0.952E+03 -.117E+02 -.718E+01 -.226E+02 0.127E-04 0.546E-04 0.806E-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 -.368E-04 0.828E-04 0.612E-04
0.537E+02 -.184E+02 -.118E+03 -.668E+02 0.321E+02 0.133E+03 0.132E+02 -.138E+02 -.145E+02 0.236E-03 -.140E-03 -.811E-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 0.953E-04 -.902E-04 0.378E-03
-.165E+02 0.111E+03 -.343E+03 0.618E+01 -.125E+03 0.324E+03 0.104E+02 0.146E+02 0.188E+02 0.121E-03 -.262E-03 0.281E-03
-.575E+02 0.823E+02 0.856E+03 0.542E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.167E+02 0.168E-03 -.318E-03 0.115E-03
-.778E+02 -.457E+02 0.117E+03 0.958E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 0.118E-03 -.175E-03 -.104E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.714E+01 0.123E+02 -.157E+02 0.279E-04 -.107E-03 0.281E-03
-.704E+02 -.103E+03 -.490E+03 0.795E+02 0.127E+03 0.484E+03 -.905E+01 -.240E+02 0.549E+01 -.157E-03 -.196E-03 0.466E-03
-.110E-01 0.701E+02 0.696E+03 0.435E+00 -.869E+02 -.700E+03 -.362E+00 0.168E+02 0.360E+01 0.139E-03 -.202E-03 0.277E-03
0.735E+01 0.615E+02 -.125E+03 -.115E+02 -.774E+02 0.111E+03 0.529E+01 0.155E+02 0.123E+02 -.236E-03 -.204E-03 0.813E-04
0.552E+01 -.823E+02 0.643E+03 -.833E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.495E+01 0.721E-04 -.207E-03 0.444E-03
-.427E+01 -.146E+03 -.321E+03 -.300E+01 0.167E+03 0.335E+03 0.726E+01 -.209E+02 -.139E+02 0.247E-03 -.129E-03 0.102E-04
-.309E+02 0.589E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.525E+01 0.152E+02 -.119E+02 0.108E-04 -.806E-04 0.151E-03
0.166E+02 0.216E+03 -.898E+03 -.226E+02 -.241E+03 0.913E+03 0.601E+01 0.242E+02 -.151E+02 0.541E-04 -.198E-03 0.595E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.335E+01 -.163E+02 0.898E+01 0.923E-04 -.107E-03 0.122E-03
0.815E+02 0.114E+03 -.997E+03 -.949E+02 -.116E+03 0.103E+04 0.132E+02 0.164E+01 -.296E+02 0.156E-03 -.303E-03 0.720E-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 -.510E-04 -.125E-03 0.444E-03
0.456E+02 -.579E+02 -.112E+03 -.568E+02 0.701E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.226E-03 0.131E-03 -.186E-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 0.980E-04 0.145E-03 0.427E-03
-.664E+01 0.400E+01 -.490E+03 0.736E+01 -.189E+02 0.479E+03 -.680E+00 0.150E+02 0.109E+02 -.223E-04 0.305E-03 0.430E-03
-.550E+02 0.821E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.440E+01 0.289E+02 -.166E+02 0.127E-03 0.301E-03 0.219E-03
-.601E+02 -.361E+02 0.813E+02 0.751E+02 0.481E+02 -.942E+02 -.151E+02 -.119E+02 0.129E+02 0.128E-03 0.192E-03 0.302E-04
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.134E+02 0.405E-04 0.775E-04 0.309E-03
-.109E+03 0.588E+02 -.646E+03 0.127E+03 -.667E+02 0.654E+03 -.188E+02 0.782E+01 -.766E+01 -.139E-03 -.405E-05 0.354E-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 0.128E-03 0.194E-03 0.227E-03
0.456E+02 0.637E+02 -.178E+03 -.592E+02 -.773E+02 0.162E+03 0.129E+02 0.139E+02 0.174E+02 -.150E-03 0.204E-03 -.363E-04
0.119E+01 -.921E+02 0.655E+03 -.336E+01 0.113E+03 -.651E+03 0.210E+01 -.205E+02 -.396E+01 0.993E-04 0.916E-04 0.334E-03
0.276E+02 0.177E+02 -.388E+03 -.378E+02 -.112E+02 0.401E+03 0.102E+02 -.651E+01 -.123E+02 0.193E-03 0.110E-03 0.124E-03
-.359E+02 0.229E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.974E+01 0.742E+01 -.144E+02 -.114E-04 0.111E-03 0.122E-03
0.717E+02 -.987E+02 -.640E+03 -.836E+02 0.978E+02 0.617E+03 0.115E+02 0.117E+01 0.223E+02 0.227E-03 0.188E-03 0.683E-03
-.233E+02 -.526E+02 0.302E+03 0.289E+02 0.657E+02 -.313E+03 -.565E+01 -.131E+02 0.113E+02 0.892E-04 0.128E-03 0.172E-03
0.466E+02 -.125E+03 -.842E+03 -.334E+02 0.121E+03 0.854E+03 -.139E+02 0.506E+01 -.107E+02 0.187E-04 0.170E-03 0.853E-03
0.472E+02 0.851E+02 -.938E+03 -.450E+02 -.912E+02 0.957E+03 -.270E+01 0.720E+01 -.189E+02 0.117E-03 -.304E-03 0.771E-03
0.108E+02 -.125E+02 -.497E+03 -.321E+02 0.373E+02 0.490E+03 0.213E+02 -.248E+02 0.691E+01 0.307E-03 -.385E-03 0.475E-03
-.754E+02 -.165E+03 -.949E+03 0.102E+03 0.158E+03 0.977E+03 -.268E+02 0.654E+01 -.275E+02 -.103E-03 0.944E-04 0.381E-03
-.107E+03 0.889E+01 -.926E+03 0.129E+03 0.221E+02 0.937E+03 -.222E+02 -.310E+02 -.109E+02 -.289E-03 -.137E-03 0.959E-03
0.822E+02 -.147E+03 -.689E+03 -.949E+02 0.170E+03 0.662E+03 0.127E+02 -.229E+02 0.269E+02 -.166E-03 0.161E-03 0.824E-03
-.711E+02 0.534E+02 -.922E+03 0.577E+02 -.792E+02 0.937E+03 0.138E+02 0.262E+02 -.155E+02 0.133E-03 -.196E-03 0.351E-03
0.967E+02 -.112E+03 -.802E+03 -.110E+03 0.119E+03 0.792E+03 0.174E+02 -.102E+02 0.125E+02 -.271E-03 0.550E-04 0.223E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.308E-05 -.130E-04 -.328E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.108E-03 -.119E-03 0.114E-03
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.803E-05 0.292E-04 0.204E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.106E-03 0.111E-04 0.116E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.839E-05 -.785E-05 -.342E-05
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.422E-04 -.121E-03 0.143E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.814E-05 0.512E-05 0.453E-04
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.457E-04 0.110E-04 0.140E-03
-.299E+02 0.388E+02 -.269E+02 0.354E+02 -.419E+02 0.223E+02 -.547E+01 0.317E+01 0.462E+01 0.841E-04 -.740E-04 0.174E-04
0.455E+02 0.541E+02 -.953E+02 -.512E+02 -.588E+02 0.919E+02 0.577E+01 0.463E+01 0.339E+01 -.123E-04 0.140E-04 0.844E-04
0.481E+02 -.751E+02 -.146E+03 -.531E+02 0.817E+02 0.145E+03 0.500E+01 -.660E+01 0.515E+00 0.506E-04 -.673E-04 0.744E-04
-.256E+02 0.747E+02 -.161E+03 0.280E+02 -.825E+02 0.162E+03 -.234E+01 0.778E+01 -.374E+00 -.114E-04 -.646E-04 0.146E-03
0.266E+02 -.337E+01 -.198E+03 -.307E+02 0.797E+00 0.204E+03 0.411E+01 0.259E+01 -.658E+01 -.710E-04 -.148E-04 0.220E-03
-.817E+02 -.339E+02 -.161E+03 0.875E+02 0.371E+02 0.162E+03 -.684E+01 -.326E+01 -.161E+01 0.109E-04 -.286E-04 0.194E-04
-.204E+02 0.864E+01 -.154E+03 0.196E+02 -.795E+01 0.153E+03 -.221E+01 0.139E+01 -.282E+01 -.372E-04 -.135E-04 -.445E-04
0.396E+02 -.568E+02 -.158E+03 -.380E+02 0.550E+02 0.157E+03 0.792E+00 -.138E+01 -.161E+01 0.102E-04 -.134E-04 0.748E-04
-----------------------------------------------------------------------------------------------
-.807E+02 -.831E+02 0.510E+02 0.462E-12 0.114E-12 0.227E-11 0.807E+02 0.831E+02 -.510E+02 0.528E-03 -.237E-02 0.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.003455 0.069424 0.113878
3.60745 1.20693 7.19747 -0.076887 -0.058900 -0.034001
2.95985 0.86485 14.26975 -0.065852 0.017724 0.063758
0.94443 3.87244 3.50819 -0.009467 -0.031690 0.011670
0.87618 3.72096 10.83849 -0.138768 0.427488 -0.565376
3.39064 3.61268 5.35788 -0.006915 0.016035 -0.044764
3.33681 3.39353 12.57601 -0.000749 -0.072550 -0.081593
1.22142 6.14950 8.95038 -0.094407 -0.195326 0.233451
3.66488 6.08197 7.18600 -0.024936 0.003948 0.077103
3.13850 5.79715 14.42854 0.169457 0.181951 0.453428
1.07195 8.73013 3.43572 0.007450 -0.005682 0.004787
0.82611 8.53496 10.86184 0.304911 -0.118697 -0.046854
3.47007 8.49364 5.35472 -0.006904 -0.038852 -0.050055
3.33613 8.18601 12.62633 -0.058831 0.127959 -0.063964
6.05402 1.68671 9.06180 0.025325 -0.053516 -0.171913
8.43817 0.96283 7.22206 0.074720 -0.022373 -0.068148
7.92527 1.18286 14.44517 0.014002 0.104162 0.114835
5.77992 3.59475 3.48153 0.050339 -0.009915 0.022777
5.81259 4.13731 10.80144 -0.230952 0.826465 -0.181581
8.21829 3.38571 5.37797 0.023531 0.043810 -0.047235
8.13627 3.44174 12.55806 -0.074043 -0.019075 0.034859
6.12592 6.61369 9.02469 -0.057143 -0.063426 0.138738
8.50051 5.89070 7.14882 0.057431 0.027871 0.055019
7.96408 6.40449 15.26682 0.051300 -0.161606 0.086718
5.85112 8.47203 3.45956 0.037273 -0.000730 0.033390
5.71534 9.01134 10.85393 0.337257 -0.659688 0.621557
8.31669 8.28469 5.30648 -0.000774 0.012564 -0.074186
8.16425 8.33949 12.76508 0.003052 0.053438 -0.002943
9.40398 3.77596 15.24395 -0.136588 -0.012099 0.005120
5.30083 2.09648 15.24920 -0.016886 -0.251388 -0.202835
5.76726 4.87540 16.59758 -1.149236 1.195945 2.641594
0.66226 0.16681 2.42295 -0.010673 -0.013155 0.004596
0.75887 0.29854 10.27441 -0.126218 0.021767 -0.097838
2.90234 2.36454 6.28998 0.002531 0.017989 0.017668
2.95970 1.82653 12.94438 0.009003 0.019955 -0.031959
1.46938 2.63659 2.52250 0.007523 0.035174 -0.003986
1.48663 2.71351 9.72389 -0.025250 -0.152897 -0.095877
4.03951 4.78911 6.27773 0.022109 -0.082087 -0.023746
3.47096 4.27885 13.94213 0.052221 0.434630 0.395370
4.49760 3.02877 4.31449 0.033545 -0.020884 -0.006759
4.33448 3.67200 11.26242 -0.477810 -0.677596 1.297083
2.13493 4.26225 4.55615 -0.044388 0.021161 0.003429
1.89730 3.96053 12.04047 0.028192 0.022618 0.024360
2.56977 0.70314 8.34894 0.034233 -0.002244 -0.035378
1.47538 0.70774 14.92965 0.016004 0.013584 -0.001544
0.10127 1.42851 7.87645 -0.039951 0.025616 -0.044945
8.73562 2.24544 15.41616 -0.027327 0.030502 -0.023333
0.45962 5.08884 2.57202 -0.006870 -0.007217 0.011898
0.65559 5.15467 10.10537 -0.247050 0.144508 -0.422902
2.96912 7.25033 6.28584 -0.015227 0.056344 -0.024221
3.66697 6.70355 13.15970 0.007793 -0.247443 0.243604
1.58035 7.44972 2.50044 0.003305 -0.007243 0.003154
1.36834 7.60243 9.65692 -0.033442 0.107819 0.019927
4.07443 9.68731 6.28742 0.021477 -0.037409 0.004907
3.64570 9.19706 13.86256 0.021938 -0.036744 -0.018854
4.60886 7.90561 4.34981 0.021330 0.002991 0.010446
4.25067 8.49844 11.33230 0.337141 0.163913 -0.331784
2.24022 9.12930 4.50392 -0.029289 0.024558 0.009519
1.78741 8.43640 12.17352 0.036590 -0.009933 0.028933
2.66471 5.64461 8.39878 0.059363 0.020937 -0.079605
0.24468 6.27738 7.66230 -0.016696 0.059707 -0.083524
9.03867 5.27240 15.88695 -0.021570 -0.012861 0.080181
5.40179 9.64412 2.45033 0.007508 -0.014940 -0.002216
5.57307 0.80063 10.34514 0.090105 -0.042983 0.223100
7.93010 1.91788 6.01076 -0.027274 0.032807 0.022375
7.62920 1.95204 13.02459 0.021102 0.007394 -0.037044
6.30340 2.32626 2.53849 -0.014705 0.019536 -0.002153
6.38445 3.18246 9.61212 0.074929 -0.063187 0.166119
8.53081 4.35370 6.64493 -0.008643 -0.096369 -0.051546
8.95120 4.17793 13.73056 0.013755 0.028334 -0.059414
9.46665 3.22759 4.35691 0.061545 -0.028367 -0.017717
9.18737 3.20005 11.41404 1.172536 -0.320008 -1.834298
6.94432 3.96806 4.55966 -0.052322 0.015123 -0.002993
6.84622 4.25074 12.05559 -0.016703 0.016142 -0.027252
7.35881 0.96868 8.43178 -0.080819 0.024772 0.060772
6.50935 0.94670 15.25404 0.047075 -0.076829 -0.031434
4.91743 1.83061 7.91856 0.059918 0.012453 0.064132
3.84301 1.45812 15.52513 -0.299883 -0.237713 -0.075011
5.36508 4.78358 2.47861 -0.005813 0.002074 -0.023812
5.69316 5.66081 10.26478 -0.179417 0.055576 -0.340421
8.01512 6.79763 5.89224 -0.030488 0.045576 -0.012539
8.09538 6.99996 13.72898 0.043171 0.058512 -0.147373
6.34351 7.18914 2.52059 0.008553 0.012724 -0.000613
6.28342 8.11344 9.62901 -0.003593 0.106650 -0.076647
8.63301 9.22321 6.59846 0.009402 -0.035027 0.002007
8.63395 9.53118 13.90441 0.009059 -0.037662 -0.026043
9.56397 8.15141 4.28599 0.068723 -0.025767 -0.003270
9.09184 8.09275 11.38789 -0.775936 0.281411 1.733407
7.04670 8.88143 4.49138 -0.067806 0.044474 -0.019781
6.72409 8.84233 12.16604 -0.019051 -0.000070 -0.020366
7.52852 6.07982 8.43060 -0.014093 -0.010883 -0.024287
6.54318 5.59936 15.37178 -0.422875 0.292309 -0.536933
5.03364 6.65883 7.83177 -0.007187 0.019193 -0.063286
3.91908 5.96300 15.90755 -0.812923 1.349062 0.950014
5.52697 3.27213 16.30756 -0.528942 1.061953 0.095501
5.28821 2.64582 13.70000 0.010158 0.021282 -0.213128
8.08466 7.60012 16.37154 0.021331 0.096151 0.058598
1.17731 3.56401 15.76381 0.135527 -0.023803 0.003514
1.59752 6.30913 14.63763 0.025752 -0.032663 -0.010727
6.85163 4.59565 17.84792 0.383177 0.494821 0.295994
4.41778 6.11334 18.14757 4.256883 -3.020331 2.303615
0.96997 1.11061 2.51920 0.002512 -0.015864 -0.009823
1.91101 2.92067 1.70578 0.007387 -0.015559 0.000973
0.89969 5.98315 2.57297 0.009233 0.007046 -0.005623
2.01151 7.69841 1.66639 0.000271 -0.012950 0.014350
5.73694 0.83651 2.53741 0.004121 -0.012935 -0.025189
6.67964 2.59178 1.68331 0.001631 -0.011421 0.005416
5.73957 5.70577 2.54378 0.013930 0.016450 -0.006444
6.73312 7.44186 1.66745 0.005869 -0.017627 0.010284
5.98676 2.23532 13.14381 0.012742 -0.002109 -0.025993
0.79594 0.15246 14.49933 -0.008578 -0.004929 -0.003549
7.48839 8.36254 16.28137 -0.001244 0.002336 0.041163
1.43845 2.61998 15.79440 0.020170 -0.002119 0.010325
1.12792 5.98444 15.42926 -0.032373 0.024322 0.018372
7.71765 5.04028 18.02992 -1.073061 -0.041042 -0.466977
5.08707 5.70876 19.03825 -3.023713 2.076358 -3.497130
3.51732 6.71303 16.92962 2.313572 -3.271015 -2.285051
-----------------------------------------------------------------------------------
total drift: 0.041605 -0.000081 0.014362
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -842.1417645773 eV
energy without entropy= -842.1533604189 energy(sigma->0) = -842.14562986
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.474 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.959 0.473 2.059
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 0.995 0.524 2.145
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 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 0.560 2.232
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.943 0.468 2.030
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.436 1.931
29 0.623 0.956 0.473 2.052
30 0.631 0.992 0.511 2.133
31 0.603 0.827 0.371 1.800
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 1.236 2.995 0.006 4.237
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 2.987 0.006 4.231
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 2.952 0.006 4.199
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 1.242 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 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.225
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 2.984 0.006 4.229
93 1.231 3.007 0.005 4.242
94 1.248 2.848 0.005 4.102
95 1.233 2.993 0.005 4.231
96 1.246 2.984 0.011 4.240
97 1.243 2.957 0.011 4.211
98 1.246 2.958 0.011 4.215
99 1.245 2.958 0.011 4.214
100 1.240 2.939 0.009 4.188
101 1.269 2.724 0.004 3.997
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 0.157
115 0.146 0.005 0.000 0.151
116 0.112 0.002 0.000 0.114
117 0.082 0.002 0.000 0.084
--------------------------------------------------
tot 108.04 238.84 16.00 362.88
total amount of memory used by VASP MPI-rank0 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1063.510
User time (sec): 868.919
System time (sec): 194.591
Elapsed time (sec): 1063.523
Maximum memory used (kb): 944776.
Average memory used (kb): N/A
Minor page faults: 309765
Major page faults: 0
Voluntary context switches: 22902