iterations/neb0_image06_iter31_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 05:53:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.64 35 1.64 78 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.61 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.349 0.538- 39 1.64 43 1.65 35 1.65 41 1.68
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.595 0.616- 39 1.61 99 1.63 51 1.63 94 1.69
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.67
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.808 0.655 0.652- 92 1.61 97 1.64 82 1.67 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.542 0.226 0.652- 95 1.61 78 1.63 96 1.66 76 1.70
31 0.575 0.517 0.715- 95 1.66 92 1.67 100 1.69 101 1.72 94 2.02
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.189 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 0.358 0.440 0.596- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.61 7 1.65
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.64
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.690 0.564- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 14 1.62 3 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.540 0.679- 29 1.67 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.65
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.103 0.652- 17 1.65 30 1.70
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.832 0.717 0.587- 28 1.66 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.659 0.585 0.660- 24 1.61 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.607 0.678- 117 1.03 10 1.69 31 2.02
95 0.549 0.356 0.695- 30 1.61 31 1.66
96 0.541 0.270 0.584- 110 0.98 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.166 0.647 0.627- 114 0.98 10 1.63
100 0.691 0.484 0.767- 115 0.96 31 1.69
101 0.478 0.599 0.766- 116 0.95 31 1.72
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.614 0.228 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.98
115 0.779 0.529 0.767- 100 0.96
116 0.503 0.605 0.805- 101 0.95
117 0.386 0.647 0.717- 94 1.03
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.303868470 0.089037630 0.609112750
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.344050920 0.349245340 0.537811660
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322466600 0.594626110 0.615974170
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342654280 0.840541340 0.538958270
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.811597150 0.122298940 0.617162880
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835329010 0.353370190 0.536173330
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.808230210 0.654779180 0.652477800
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837850360 0.855133970 0.545357540
0.964099410 0.387866140 0.650945370
0.541569440 0.226308120 0.652326150
0.574752220 0.516937330 0.715310360
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302453720 0.188903840 0.552712060
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357584380 0.440169370 0.596252320
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.196027020 0.407199250 0.514026010
0.263719420 0.072158670 0.356370560
0.151058100 0.071724110 0.637178760
0.010392970 0.146599630 0.336202620
0.896378200 0.230746410 0.658328800
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378378150 0.689776280 0.563637340
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374173080 0.943878500 0.591510650
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.184064180 0.864365870 0.519549360
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921623880 0.539622250 0.678636410
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783675470 0.200574960 0.555995370
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919778050 0.428942900 0.585967060
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703099220 0.436529900 0.514474680
0.755190000 0.099409530 0.359906590
0.665021940 0.103495490 0.651686670
0.504645980 0.187864810 0.338000330
0.395217850 0.149210660 0.662486570
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.831808980 0.716905460 0.586541670
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.885703530 0.978705870 0.593624440
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690314730 0.907367330 0.519211060
0.772605710 0.623934630 0.359856240
0.659061930 0.585142130 0.660382650
0.516571310 0.683355240 0.334295690
0.411429320 0.606869820 0.677802350
0.548727250 0.355954740 0.694784710
0.541039930 0.270315860 0.583933810
0.829632080 0.779108260 0.698617360
0.121037940 0.366244680 0.672908550
0.165970250 0.647382130 0.626871890
0.691230470 0.484016520 0.767100110
0.477595820 0.599343280 0.766181160
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
0.613712220 0.228110030 0.560581930
0.080780670 0.014715810 0.618946340
0.768663260 0.857323150 0.695048730
0.148399560 0.269365310 0.674473080
0.115019240 0.614150860 0.660047190
0.778955450 0.528994790 0.767092500
0.502667410 0.604790640 0.805118390
0.386252250 0.646861620 0.716992630
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
0.30386847 0.08903763 0.60911275
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34405092 0.34924534 0.53781166
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32246660 0.59462611 0.61597417
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34265428 0.84054134 0.53895827
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81159715 0.12229894 0.61716288
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83532901 0.35337019 0.53617333
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80823021 0.65477918 0.65247780
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83785036 0.85513397 0.54535754
0.96409941 0.38786614 0.65094537
0.54156944 0.22630812 0.65232615
0.57475222 0.51693733 0.71531036
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30245372 0.18890384 0.55271206
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35758438 0.44016937 0.59625232
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19602702 0.40719925 0.51402601
0.26371942 0.07215867 0.35637056
0.15105810 0.07172411 0.63717876
0.01039297 0.14659963 0.33620262
0.89637820 0.23074641 0.65832880
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37837815 0.68977628 0.56363734
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37417308 0.94387850 0.59151065
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18406418 0.86436587 0.51954936
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92162388 0.53962225 0.67863641
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78367547 0.20057496 0.55599537
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91977805 0.42894290 0.58596706
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70309922 0.43652990 0.51447468
0.75519000 0.09940953 0.35990659
0.66502194 0.10349549 0.65168667
0.50464598 0.18786481 0.33800033
0.39521785 0.14921066 0.66248657
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83180898 0.71690546 0.58654167
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88570353 0.97870587 0.59362444
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69031473 0.90736733 0.51921106
0.77260571 0.62393463 0.35985624
0.65906193 0.58514213 0.66038265
0.51657131 0.68335524 0.33429569
0.41142932 0.60686982 0.67780235
0.54872725 0.35595474 0.69478471
0.54103993 0.27031586 0.58393381
0.82963208 0.77910826 0.69861736
0.12103794 0.36624468 0.67290855
0.16597025 0.64738213 0.62687189
0.69123047 0.48401652 0.76710011
0.47759582 0.59934328 0.76618116
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
0.61371222 0.22811003 0.56058193
0.08078067 0.01471581 0.61894634
0.76866326 0.85732315 0.69504873
0.14839956 0.26936531 0.67447308
0.11501924 0.61415086 0.66004719
0.77895545 0.52899479 0.76709250
0.50266741 0.60479064 0.80511839
0.38625225 0.64686162 0.71699263
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96099161 0.86761116 14.27009859
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.35254226 3.40315835 12.59967947
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14221774 5.79422710 14.43084574
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33893295 8.19050379 12.62654188
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.90846234 1.19172001 14.45869446
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13971318 3.44335221 12.56129720
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.87565380 6.38037786 15.28604111
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16428202 8.33269905 12.77646193
9.39449316 3.77949179 15.25013983
5.27722593 2.20521874 15.28248830
5.60056955 5.03720276 16.75806221
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94720583 1.84073947 12.94876127
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48441663 4.28915120 13.96880855
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.91015001 3.96787980 12.04243687
2.56976642 0.70313717 8.34893544
1.47195846 0.69890268 14.92762009
0.10127243 1.42851371 7.87644740
8.73459602 2.24846686 15.42311646
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68703777 6.72140080 13.20471524
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64606223 9.19745415 13.85772222
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79358027 8.42265763 12.17183615
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.98059801 5.25825188 15.89887665
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63638456 1.95446659 13.02568161
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96261165 4.17975688 13.72784877
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85122379 4.25368704 12.05294817
7.35881302 0.96867827 8.43177642
6.48018659 1.00849317 15.26750677
4.91743192 1.83061483 7.91856357
3.85112920 1.45395642 15.52052337
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.10541288 6.98575621 13.74131055
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63057862 9.53682318 13.90724342
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72664763 8.84167762 12.16391057
7.52851727 6.07981869 8.43059684
6.42211035 5.70181216 15.47123340
5.03363615 6.65883213 7.83177245
4.00909895 5.91353372 15.87933656
5.34697392 3.46853689 16.27719385
5.27206621 2.63404424 13.68021444
8.08420047 7.59188020 16.36698395
1.17943242 3.56880536 15.76468618
1.61726723 6.30829864 14.68615404
6.73557089 4.71641186 17.97137591
4.65384650 5.84019271 17.94984704
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
5.98020826 2.22277713 13.13313407
0.78715270 0.14339556 14.50047679
7.49010078 8.35403112 16.28337923
1.44605280 2.62478178 15.80133949
1.12078428 5.98448251 15.46337435
7.59039117 5.15469451 17.97119762
4.89815210 5.89327353 18.86205600
3.76376552 6.30322662 16.79747390
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238513E+04 (-0.2386010E+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 = 46045.07619311
-Hartree energ DENC = -76155.00292324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18957346
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00102071
eigenvalues EBANDS = -1924.81116581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.51261464 eV
energy without entropy = 4238.51159393 energy(sigma->0) = 4238.51227441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4664881E+04 (-0.4568266E+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 = 46045.07619311
-Hartree energ DENC = -76155.00292324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18957346
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02452343
eigenvalues EBANDS = -6589.71571854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.36843537 eV
energy without entropy = -426.39295880 energy(sigma->0) = -426.37660985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5157245E+03 (-0.5134678E+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 = 46045.07619311
-Hartree energ DENC = -76155.00292324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18957346
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01214713
eigenvalues EBANDS = -7105.42783532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.09292846 eV
energy without entropy = -942.10507559 energy(sigma->0) = -942.09697750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1232569E+02 (-0.1228013E+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 = 46045.07619311
-Hartree energ DENC = -76155.00292324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18957346
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01213757
eigenvalues EBANDS = -7117.75352050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.41862319 eV
energy without entropy = -954.43076077 energy(sigma->0) = -954.42266905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4064051E+00 (-0.4058660E+00)
number of electron 560.0000191 magnetization
augmentation part 51.9129056 magnetization
Broyden mixing:
rms(total) = 0.81049E+01 rms(broyden)= 0.80992E+01
rms(prec ) = 0.84173E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -76155.00292324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18957346
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01211650
eigenvalues EBANDS = -7118.15990449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.82502825 eV
energy without entropy = -954.83714476 energy(sigma->0) = -954.82906709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081042E+03 (-0.4703314E+02)
number of electron 560.0000168 magnetization
augmentation part 42.2775828 magnetization
Broyden mixing:
rms(total) = 0.37470E+01 rms(broyden)= 0.37447E+01
rms(prec ) = 0.37800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -77469.94578277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96518872
PAW double counting = 45788.22730802 -45391.58781128
entropy T*S EENTRO = 0.01159811
eigenvalues EBANDS = -5755.18470555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72084066 eV
energy without entropy = -846.73243877 energy(sigma->0) = -846.72470669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4493172E+00 (-0.1477503E+01)
number of electron 560.0000169 magnetization
augmentation part 41.5850327 magnetization
Broyden mixing:
rms(total) = 0.14558E+01 rms(broyden)= 0.14556E+01
rms(prec ) = 0.14843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.2746 1.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -77685.92629593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.06436493
PAW double counting = 65263.76070690 -64866.81363608
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -5550.16162452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27152350 eV
energy without entropy = -846.28312059 energy(sigma->0) = -846.27538920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3588440E+00 (-0.9862264E-01)
number of electron 560.0000169 magnetization
augmentation part 41.8043174 magnetization
Broyden mixing:
rms(total) = 0.59880E+00 rms(broyden)= 0.59878E+00
rms(prec ) = 0.61686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
1.0828 1.0828 2.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -77789.86454128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.92725030
PAW double counting = 75067.37066094 -74670.47220152
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -5449.67880931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91267947 eV
energy without entropy = -845.92427677 energy(sigma->0) = -845.91654523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7343325E-01 (-0.4322573E-01)
number of electron 560.0000169 magnetization
augmentation part 41.7265983 magnetization
Broyden mixing:
rms(total) = 0.86840E-01 rms(broyden)= 0.86796E-01
rms(prec ) = 0.99948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
2.5166 1.0360 1.0360 1.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -77925.26869820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85903945
PAW double counting = 82901.87019685 -82505.55110611
entropy T*S EENTRO = 0.01159716
eigenvalues EBANDS = -5319.55363947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83924622 eV
energy without entropy = -845.85084338 energy(sigma->0) = -845.84311194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4905439E-02 (-0.7233128E-02)
number of electron 560.0000169 magnetization
augmentation part 41.6840814 magnetization
Broyden mixing:
rms(total) = 0.57882E-01 rms(broyden)= 0.57851E-01
rms(prec ) = 0.68841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
2.5597 1.6381 1.0158 1.0158 0.7187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -77953.96989187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44702063
PAW double counting = 82488.80195664 -82092.44286189
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -5291.47552547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83434078 eV
energy without entropy = -845.84593786 energy(sigma->0) = -845.83820647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.6027693E-02 (-0.6833323E-03)
number of electron 560.0000169 magnetization
augmentation part 41.6980410 magnetization
Broyden mixing:
rms(total) = 0.32680E-01 rms(broyden)= 0.32677E-01
rms(prec ) = 0.44612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4855
2.4932 2.2815 1.0360 1.0360 1.0331 1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -77968.46641665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57139075
PAW double counting = 82295.64724562 -81899.20105602
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -5277.18443803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82831308 eV
energy without entropy = -845.83991024 energy(sigma->0) = -845.83217880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.6036442E-02 (-0.8244018E-03)
number of electron 560.0000169 magnetization
augmentation part 41.6976770 magnetization
Broyden mixing:
rms(total) = 0.12896E-01 rms(broyden)= 0.12882E-01
rms(prec ) = 0.24184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
2.9160 2.5086 1.1456 1.1456 0.9216 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -77992.17333808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73988438
PAW double counting = 81950.82672995 -81554.30671958
entropy T*S EENTRO = 0.01159725
eigenvalues EBANDS = -5253.71379467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82227664 eV
energy without entropy = -845.83387389 energy(sigma->0) = -845.82614239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.3201198E-03 (-0.5160836E-03)
number of electron 560.0000169 magnetization
augmentation part 41.7035208 magnetization
Broyden mixing:
rms(total) = 0.14929E-01 rms(broyden)= 0.14922E-01
rms(prec ) = 0.20253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
3.1611 2.5367 1.1507 1.1507 1.1526 1.1526 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -78009.38402604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82331462
PAW double counting = 81865.44634581 -81468.87572024
entropy T*S EENTRO = 0.01159730
eigenvalues EBANDS = -5236.63683208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82195652 eV
energy without entropy = -845.83355383 energy(sigma->0) = -845.82582229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3080412E-02 (-0.3486236E-03)
number of electron 560.0000169 magnetization
augmentation part 41.7015158 magnetization
Broyden mixing:
rms(total) = 0.10690E-01 rms(broyden)= 0.10680E-01
rms(prec ) = 0.14096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6280
3.5943 2.4306 2.4306 1.1113 1.1113 0.9904 0.9904 0.9966 0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -78020.80692630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86509906
PAW double counting = 81906.56930328 -81509.99787182
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -5225.25960258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82503693 eV
energy without entropy = -845.83663425 energy(sigma->0) = -845.82890271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5395862E-02 (-0.1431429E-03)
number of electron 560.0000169 magnetization
augmentation part 41.7001352 magnetization
Broyden mixing:
rms(total) = 0.39985E-02 rms(broyden)= 0.39917E-02
rms(prec ) = 0.58046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7510
5.1313 2.7843 2.4802 1.0882 1.0882 1.0986 1.0986 0.9327 0.9042 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -78033.10841989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90078625
PAW double counting = 82023.90623687 -81627.34282932
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -5212.99116819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83043280 eV
energy without entropy = -845.84203018 energy(sigma->0) = -845.83429859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2479931E-02 (-0.6694019E-04)
number of electron 560.0000169 magnetization
augmentation part 41.6975714 magnetization
Broyden mixing:
rms(total) = 0.40479E-02 rms(broyden)= 0.40456E-02
rms(prec ) = 0.47018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6904
5.4313 2.7578 2.4787 1.0673 1.0673 0.9443 0.9443 1.0323 1.0323 0.9192
0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -78038.25038836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91349857
PAW double counting = 82027.83589486 -81631.27822676
entropy T*S EENTRO = 0.01159741
eigenvalues EBANDS = -5207.85865255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83291273 eV
energy without entropy = -845.84451014 energy(sigma->0) = -845.83677853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.9541332E-03 (-0.1329971E-04)
number of electron 560.0000169 magnetization
augmentation part 41.6984688 magnetization
Broyden mixing:
rms(total) = 0.24104E-02 rms(broyden)= 0.24095E-02
rms(prec ) = 0.29907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
5.8603 2.7393 2.4647 1.4872 1.4872 1.1031 1.1031 0.9808 0.9808 0.9035
1.0031 1.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -78038.89637140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90647491
PAW double counting = 82015.55703750 -81618.99748151
entropy T*S EENTRO = 0.01159741
eigenvalues EBANDS = -5207.20848787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83386686 eV
energy without entropy = -845.84546427 energy(sigma->0) = -845.83773266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2868
total energy-change (2. order) :-0.1144295E-02 (-0.5579715E-05)
number of electron 560.0000169 magnetization
augmentation part 41.6985106 magnetization
Broyden mixing:
rms(total) = 0.11792E-02 rms(broyden)= 0.11785E-02
rms(prec ) = 0.16102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8573
7.0756 3.1367 2.5162 2.2625 0.9612 0.9612 1.1695 1.1695 1.0033 1.0033
1.0128 1.0128 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -78039.65660765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90319307
PAW double counting = 82004.99893239 -81608.44089051
entropy T*S EENTRO = 0.01159741
eigenvalues EBANDS = -5206.44459998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83501116 eV
energy without entropy = -845.84660857 energy(sigma->0) = -845.83887696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.6461608E-03 (-0.2993353E-05)
number of electron 560.0000169 magnetization
augmentation part 41.6986382 magnetization
Broyden mixing:
rms(total) = 0.10344E-02 rms(broyden)= 0.10341E-02
rms(prec ) = 0.11970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8575
7.3308 3.2069 2.4857 2.4130 1.2950 1.2950 1.0052 1.0052 1.0457 1.0457
0.9090 0.9090 1.0293 1.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -78040.19243692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89924384
PAW double counting = 82002.16753418 -81605.61067251
entropy T*S EENTRO = 0.01159742
eigenvalues EBANDS = -5205.90428742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83565732 eV
energy without entropy = -845.84725474 energy(sigma->0) = -845.83952312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.1633793E-03 (-0.2816013E-05)
number of electron 560.0000169 magnetization
augmentation part 41.6985970 magnetization
Broyden mixing:
rms(total) = 0.69357E-03 rms(broyden)= 0.69263E-03
rms(prec ) = 0.79269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8404
7.5718 3.3640 2.6198 2.4498 1.1340 1.1340 1.2168 1.2168 1.0879 1.0879
0.9165 0.9443 0.9443 0.9589 0.9589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -78040.23342881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90002509
PAW double counting = 82000.35624814 -81603.79892047
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5205.86470618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83582070 eV
energy without entropy = -845.84741812 energy(sigma->0) = -845.83968650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7642368E-04 (-0.5599154E-06)
number of electron 560.0000169 magnetization
augmentation part 41.6987040 magnetization
Broyden mixing:
rms(total) = 0.37690E-03 rms(broyden)= 0.37669E-03
rms(prec ) = 0.44769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
7.8536 3.8399 2.7126 2.4781 1.5479 1.5479 1.1112 1.1112 0.9971 0.9971
1.1100 1.1100 0.9442 0.9442 0.9863 0.8518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -78040.22977526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89938880
PAW double counting = 81999.49734815 -81602.93939469
entropy T*S EENTRO = 0.01159742
eigenvalues EBANDS = -5205.86842564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83589712 eV
energy without entropy = -845.84749454 energy(sigma->0) = -845.83976293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5017509E-04 (-0.5058147E-06)
number of electron 560.0000169 magnetization
augmentation part 41.6986622 magnetization
Broyden mixing:
rms(total) = 0.28119E-03 rms(broyden)= 0.28093E-03
rms(prec ) = 0.31441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
8.1300 4.3682 2.8522 2.4896 1.6097 1.3774 1.3774 1.0652 1.0652 0.9766
0.9766 1.1301 1.0248 1.0248 0.9164 0.8991 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -78040.24527422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90025152
PAW double counting = 81999.85480676 -81603.29645763
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5205.85423525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83594729 eV
energy without entropy = -845.84754472 energy(sigma->0) = -845.83981310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1060457E-04 (-0.2606003E-06)
number of electron 560.0000169 magnetization
augmentation part 41.6986190 magnetization
Broyden mixing:
rms(total) = 0.32279E-03 rms(broyden)= 0.32273E-03
rms(prec ) = 0.34430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8879
8.1494 4.6005 2.9148 2.5131 2.0598 1.1958 1.1958 1.3343 1.3343 0.9895
0.9895 1.0593 1.0593 1.0523 1.0523 0.8760 0.8760 0.7299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -78040.24815755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90094123
PAW double counting = 82000.30228769 -81603.74382088
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5205.85216991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83595790 eV
energy without entropy = -845.84755533 energy(sigma->0) = -845.83982371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3983703E-05 (-0.1214834E-06)
number of electron 560.0000169 magnetization
augmentation part 41.6986190 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46045.07619311
-Hartree energ DENC = -78040.24078548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90114963
PAW double counting = 82000.82309982 -81604.26460250
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5205.85978488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83596188 eV
energy without entropy = -845.84755931 energy(sigma->0) = -845.83982769
--------------------------------------------------------------------------------------------------------
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 -90.1792 2 -90.2258 3 -90.0058 4 -89.9892 5 -89.9269
6 -90.2030 7 -90.2576 8 -90.0772 9 -90.1748 10 -90.1482
11 -89.9685 12 -90.2688 13 -90.1930 14 -90.1086 15 -90.3186
16 -90.2047 17 -90.9283 18 -90.0022 19 -90.2023 20 -90.1724
21 -90.2084 22 -90.1168 23 -90.1052 24 -90.3354 25 -89.9867
26 -90.4017 27 -90.1706 28 -91.0362 29 -90.5626 30 -90.3798
31 -90.2486 32 -75.5051 33 -76.1570 34 -76.1049 35 -75.8041
36 -76.5186 37 -75.9658 38 -76.1007 39 -75.8765 40 -76.0703
41 -76.0449 42 -76.0775 43 -75.5114 44 -76.0917 45 -76.0661
46 -76.0975 47 -76.4288 48 -75.5304 49 -75.8616 50 -76.0614
51 -76.0617 52 -76.5022 53 -76.0790 54 -76.1148 55 -76.0160
56 -76.0619 57 -76.1729 58 -76.0611 59 -76.2039 60 -76.0280
61 -75.9914 62 -76.2340 63 -75.5348 64 -76.3382 65 -76.0888
66 -76.6401 67 -76.5639 68 -76.2649 69 -76.0679 70 -76.3446
71 -76.0798 72 -76.1579 73 -76.0616 74 -76.3205 75 -76.1605
76 -76.3948 77 -76.1872 78 -75.9928 79 -75.5589 80 -75.9589
81 -76.0517 82 -76.2611 83 -76.5610 84 -76.0880 85 -76.1097
86 -76.6869 87 -76.0615 88 -76.3278 89 -76.0481 90 -76.2410
91 -76.0779 92 -75.8216 93 -76.0971 94 -76.6048 95 -75.9961
96 -76.1647 97 -75.9545 98 -76.1654 99 -75.9792 100 -74.8802
101 -75.9847 102 -38.9930 103 -40.7436 104 -39.0320 105 -40.7199
106 -39.0040 107 -40.7773 108 -39.0366 109 -40.7779 110 -40.1239
111 -40.0482 112 -40.2944 113 -40.0070 114 -40.0108 115 -39.4730
116 -40.4481 117 -39.6750
E-fermi : -1.4328 XC(G=0): -6.1292 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7539 2.00000
3 -21.6801 2.00000
4 -21.5720 2.00000
5 -21.4881 2.00000
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259 -2.9804 2.00000
260 -2.9680 2.00000
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262 -2.9318 2.00000
263 -2.9076 2.00000
264 -2.8895 2.00000
265 -2.8246 2.00000
266 -2.8132 2.00000
267 -2.7725 2.00000
268 -2.7608 2.00000
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270 -2.7041 2.00000
271 -2.6713 2.00000
272 -2.6239 2.00000
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275 -2.5651 2.00000
276 -2.5492 2.00000
277 -2.5221 2.00000
278 -2.4613 2.00000
279 -2.2693 2.00000
280 -1.6024 2.00257
281 2.7139 -0.00000
282 3.0772 -0.00000
283 3.6778 -0.00000
284 4.0901 0.00000
285 4.3464 0.00000
286 4.3718 0.00000
287 4.5151 0.00000
288 4.6557 0.00000
289 4.6815 0.00000
290 4.8786 0.00000
291 4.9927 0.00000
292 5.0710 0.00000
293 5.1190 0.00000
294 5.2410 0.00000
295 5.2666 0.00000
296 5.3584 0.00000
297 5.3937 0.00000
298 5.4121 0.00000
299 5.5292 0.00000
300 5.5524 0.00000
301 5.6566 0.00000
302 5.7311 0.00000
303 5.8025 0.00000
304 5.8615 0.00000
305 5.8832 0.00000
306 5.9695 0.00000
307 6.0286 0.00000
308 6.0993 0.00000
309 6.1376 0.00000
310 6.2005 0.00000
311 6.2102 0.00000
312 6.2498 0.00000
313 6.3466 0.00000
314 6.3645 0.00000
315 6.3890 0.00000
316 6.4346 0.00000
317 6.4664 0.00000
318 6.4983 0.00000
319 6.5277 0.00000
320 6.5565 0.00000
321 6.5967 0.00000
322 6.6220 0.00000
323 6.6324 0.00000
324 6.6696 0.00000
325 6.7045 0.00000
326 6.7281 0.00000
327 6.7667 0.00000
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330 6.8400 0.00000
331 6.8856 0.00000
332 6.8994 0.00000
333 6.9478 0.00000
334 6.9614 0.00000
335 7.0049 0.00000
336 7.0347 0.00000
337 7.0689 0.00000
338 7.1088 0.00000
339 7.1393 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7310 2.00000
3 -21.6626 2.00000
4 -21.6057 2.00000
5 -21.5318 2.00000
6 -21.4979 2.00000
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--------------------------------------------------------------------------------------------------------
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
19.195 26.785 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.785 37.382 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003
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-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.899 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.198 0.008 0.074 -0.081 -0.005 -0.033
-7.077 3.881 -0.117 -0.004 -0.042 0.046 0.003 0.019
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0.008 -0.004 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57493.43818 57396.50882-68845.05921 -34.24039 351.08233 -123.75208
Hartree 67567.95063 67179.45699-56707.14630 14.40279 342.66916 -25.31886
E(xc) -2610.78367 -2609.27273 -2610.25761 0.71006 -0.15203 -0.22133
Local ************************117665.69358 42.08981 -698.91464 106.26160
n-local -805.26764 -796.75210 -783.33828 -9.93872 -0.95463 -4.70530
augment 337.15102 332.03369 329.13677 -0.15960 0.45676 3.05612
Kinetic 10553.96734 10471.36455 10423.03250 -4.03836 5.78236 45.48914
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0261316 -26.4774826 -44.3413583 8.8255905 -0.0306852 0.8092850
in kB -12.9831705 -19.0701854 -31.9364924 6.3565578 -0.0221007 0.5828808
external PRESSURE = -21.3299495 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
-----------------------------------------------------------------------------------------------
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0.913E+02 -.151E+03 -.699E+03 -.104E+03 0.175E+03 0.673E+03 0.127E+02 -.235E+02 0.260E+02 -.233E-03 0.158E-04 0.720E-03
-.107E+03 0.806E+02 -.913E+03 0.902E+02 -.105E+03 0.934E+03 0.166E+02 0.241E+02 -.214E+02 0.372E-03 -.402E-03 0.348E-03
0.143E+03 -.130E+03 -.874E+03 -.164E+03 0.138E+03 0.856E+03 0.205E+02 -.796E+01 0.164E+02 0.284E-04 -.460E-03 -.258E-05
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.499E-04 0.116E-03 0.195E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.115E-03 -.149E-03 0.980E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.528E-04 0.125E-03 0.656E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.111E-03 0.459E-04 0.104E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.654E-04 0.113E-03 0.423E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.296E-05 -.135E-03 0.863E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.634E-04 0.122E-03 0.116E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.152E-04 0.357E-04 0.110E-03
-.316E+02 0.396E+02 -.275E+02 0.370E+02 -.428E+02 0.232E+02 -.550E+01 0.316E+01 0.451E+01 0.104E-03 -.572E-04 0.402E-04
0.456E+02 0.539E+02 -.957E+02 -.513E+02 -.584E+02 0.924E+02 0.575E+01 0.457E+01 0.332E+01 0.155E-04 0.116E-03 0.123E-03
0.467E+02 -.782E+02 -.145E+03 -.518E+02 0.849E+02 0.145E+03 0.500E+01 -.665E+01 0.485E+00 0.656E-04 -.384E-04 0.655E-04
-.244E+02 0.751E+02 -.161E+03 0.267E+02 -.828E+02 0.162E+03 -.237E+01 0.772E+01 -.413E+00 -.991E-04 0.608E-04 0.163E-03
0.300E+02 -.381E+01 -.197E+03 -.343E+02 0.130E+01 0.204E+03 0.432E+01 0.255E+01 -.641E+01 -.459E-04 -.291E-04 0.122E-03
-.900E+02 -.357E+02 -.149E+03 0.981E+02 0.396E+02 0.149E+03 -.768E+01 -.379E+01 -.206E+00 0.137E-03 -.356E-04 0.287E-04
-.489E+01 -.212E+02 -.200E+03 0.788E+01 0.215E+02 0.209E+03 -.221E+01 -.600E+00 -.888E+01 0.418E-04 -.770E-04 -.336E-05
0.542E+02 -.626E+02 -.187E+03 -.560E+02 0.649E+02 0.192E+03 0.152E+01 -.249E+01 -.578E+01 0.311E-04 -.103E-03 -.135E-03
-----------------------------------------------------------------------------------------------
-.100E+03 -.754E+02 0.464E+02 0.469E-12 0.384E-12 0.341E-12 0.100E+03 0.755E+02 -.464E+02 0.240E-02 -.439E-02 0.338E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.002297 0.099616 0.170799
3.60745 1.20693 7.19747 -0.071767 -0.053206 0.025738
2.96099 0.86761 14.27010 0.006441 0.048026 0.101619
0.94443 3.87244 3.50819 -0.012475 -0.034733 0.069573
0.87618 3.72096 10.83849 0.144672 0.457797 -0.211905
3.39064 3.61268 5.35788 -0.004876 0.013749 0.014449
3.35254 3.40316 12.59968 -0.086431 -0.225758 -0.430241
1.22142 6.14950 8.95038 -0.104156 -0.199603 0.290715
3.66488 6.08197 7.18600 -0.021332 0.003027 0.134529
3.14222 5.79423 14.43085 0.276856 0.150289 0.522609
1.07195 8.73013 3.43572 0.002565 -0.001218 0.066654
0.82611 8.53496 10.86184 0.266179 -0.162764 0.020082
3.47007 8.49364 5.35472 -0.005584 -0.039594 0.010886
3.33893 8.19050 12.62654 0.019749 0.040804 0.037566
6.05402 1.68671 9.06180 0.025803 -0.034571 -0.112126
8.43817 0.96283 7.22206 0.075170 -0.015421 -0.007301
7.90846 1.19172 14.45869 -0.009901 0.086643 0.002422
5.77992 3.59475 3.48153 0.052170 -0.015341 0.080992
5.81259 4.13731 10.80144 -0.202062 0.797304 -0.097668
8.21829 3.38571 5.37797 0.024085 0.037887 0.012352
8.13971 3.44335 12.56130 -0.078991 -0.014244 0.005152
6.12592 6.61369 9.02469 -0.052373 -0.059183 0.194636
8.50051 5.89070 7.14882 0.061921 0.032953 0.114976
7.87565 6.38038 15.28604 0.580785 0.237525 0.017326
5.85112 8.47203 3.45956 0.038663 0.000854 0.096241
5.71534 9.01134 10.85393 0.448852 -0.650068 0.672662
8.31669 8.28469 5.30648 -0.000458 0.006443 -0.012402
8.16428 8.33270 12.77646 -0.050582 -0.045491 0.026269
9.39449 3.77949 15.25014 -0.107061 -0.047257 0.043824
5.27723 2.20522 15.28249 -0.107908 -0.249929 -0.252727
5.60057 5.03720 16.75806 0.533161 -0.137436 0.851237
0.66226 0.16681 2.42295 -0.009861 -0.009857 -0.017274
0.75887 0.29854 10.27441 -0.103024 0.004352 -0.087826
2.90234 2.36454 6.28998 0.000963 0.031461 -0.011965
2.94721 1.84074 12.94876 -0.014751 -0.143012 0.110904
1.46938 2.63659 2.52250 0.011003 0.027478 -0.024760
1.48663 2.71351 9.72389 -0.030218 -0.169976 -0.121263
4.03951 4.78911 6.27773 0.020032 -0.096496 -0.053097
3.48442 4.28915 13.96881 -0.049241 0.045106 -0.004163
4.49760 3.02877 4.31449 0.046579 -0.020062 -0.036263
4.33448 3.67200 11.26242 -0.459456 -0.616147 1.406705
2.13493 4.26225 4.55615 -0.059095 0.022767 -0.026530
1.91015 3.96788 12.04244 -0.068865 0.033493 -0.089078
2.56977 0.70314 8.34894 0.046271 -0.006872 -0.063469
1.47196 0.69890 14.92762 0.078318 -0.008297 -0.045041
0.10127 1.42851 7.87645 -0.053473 0.019265 -0.072255
8.73460 2.24847 15.42312 -0.003600 0.038993 -0.006169
0.45962 5.08884 2.57202 -0.005339 0.001738 -0.010423
0.65559 5.15467 10.10537 -0.245928 0.164451 -0.452465
2.96912 7.25033 6.28584 -0.016411 0.070954 -0.054309
3.68704 6.72140 13.20472 -0.030100 -0.143905 -0.008974
1.58035 7.44972 2.50044 0.008811 -0.016953 -0.021671
1.36834 7.60243 9.65692 -0.025497 0.099636 -0.016470
4.07443 9.68731 6.28742 0.019976 -0.054089 -0.025340
3.64606 9.19745 13.85772 -0.006153 0.180761 0.072083
4.60886 7.90561 4.34981 0.035301 0.003089 -0.021155
4.25067 8.49844 11.33230 0.335187 0.094097 -0.355410
2.24022 9.12930 4.50392 -0.044253 0.024525 -0.022300
1.79358 8.42266 12.17184 -0.106533 -0.011600 -0.044629
2.66471 5.64461 8.39878 0.073496 0.023817 -0.107912
0.24468 6.27738 7.66230 -0.029580 0.058783 -0.112997
8.98060 5.25825 15.89888 -0.120290 -0.183266 -0.028295
5.40179 9.64412 2.45033 0.004644 -0.011726 -0.026697
5.57307 0.80063 10.34514 0.078978 -0.049106 0.204097
7.93010 1.91788 6.01076 -0.029006 0.046053 -0.007332
7.63638 1.95447 13.02568 -0.065014 -0.024218 0.061603
6.30340 2.32626 2.53849 -0.014902 0.012552 -0.020766
6.38445 3.18246 9.61212 0.076010 -0.081938 0.130044
8.53081 4.35370 6.64493 -0.011032 -0.110422 -0.081113
8.96261 4.17976 13.72785 0.021102 0.016318 0.010179
9.46665 3.22759 4.35691 0.076987 -0.024627 -0.047356
9.18737 3.20005 11.41404 1.249320 -0.306596 -1.881689
6.94432 3.96806 4.55966 -0.068125 0.017004 -0.033483
6.85122 4.25369 12.05295 -0.030121 0.014925 -0.023184
7.35881 0.96868 8.43178 -0.067221 0.018886 0.029607
6.48019 1.00849 15.26751 0.071193 0.343709 0.170243
4.91743 1.83061 7.91856 0.042835 0.006269 0.031916
3.85113 1.45396 15.52052 -0.185462 0.063598 0.048971
5.36508 4.78358 2.47861 -0.009107 0.012202 -0.047672
5.69316 5.66081 10.26478 -0.184082 0.089970 -0.372374
8.01512 6.79763 5.89224 -0.032812 0.059466 -0.042904
8.10541 6.98576 13.74131 -0.237571 0.038766 -0.050159
6.34351 7.18914 2.52059 0.008352 0.004856 -0.024318
6.28342 8.11344 9.62901 -0.017181 0.091565 -0.108793
8.63301 9.22321 6.59846 0.007883 -0.050543 -0.029349
8.63058 9.53682 13.90724 -0.207479 0.059990 0.122651
9.56397 8.15141 4.28599 0.085495 -0.022803 -0.034665
9.09184 8.09275 11.38789 -0.781363 0.283250 1.850953
7.04670 8.88143 4.49138 -0.084051 0.045063 -0.051312
6.72665 8.84168 12.16391 -0.003250 -0.040057 0.015469
7.52852 6.07982 8.43060 -0.001902 -0.014883 -0.055145
6.42211 5.70181 15.47123 0.078561 0.225136 -0.228034
5.03364 6.65883 7.83177 -0.023745 0.016576 -0.093255
4.00910 5.91353 15.87934 -0.605383 -0.120715 -0.727130
5.34697 3.46854 16.27719 -0.248111 -0.366707 -0.016050
5.27207 2.63404 13.68021 -0.016746 0.291469 -0.079554
8.08420 7.59188 16.36698 0.107193 0.210144 0.191905
1.17943 3.56881 15.76469 -0.044340 0.067316 -0.005387
1.61727 6.30830 14.68615 0.118319 -0.015485 0.168821
6.73557 4.71641 17.97138 0.224956 -0.330055 -0.203527
4.65385 5.84019 17.94985 -1.090805 0.130296 -1.144739
0.96997 1.11061 2.51920 0.001719 -0.016653 -0.004389
1.91101 2.92067 1.70578 0.005996 -0.016068 0.010090
0.89969 5.98315 2.57297 0.006357 0.001832 0.001739
2.01151 7.69841 1.66639 -0.002095 -0.010610 0.027641
5.73694 0.83651 2.53741 0.005195 -0.011657 -0.019649
6.67964 2.59178 1.68331 0.003661 -0.011108 0.011081
5.73957 5.70577 2.54378 0.014424 0.012441 0.000763
6.73312 7.44186 1.66745 0.009428 -0.017461 0.020598
5.98021 2.22278 13.13313 -0.066431 -0.006389 0.146854
0.78715 0.14340 14.50048 0.078986 0.066243 0.029148
7.49010 8.35403 16.28338 -0.028676 0.090467 0.040138
1.44605 2.62478 15.80134 -0.044934 0.062328 -0.023675
1.12078 5.98448 15.46337 -0.004758 0.037624 -0.066904
7.59039 5.15469 17.97120 0.411250 0.156236 -0.145581
4.89815 5.89327 18.86206 0.778661 -0.222251 0.998821
3.76377 6.30323 16.79747 -0.199475 -0.201806 -0.734275
-----------------------------------------------------------------------------------
total drift: 0.053806 0.042292 0.028383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8359618828 eV
energy without entropy= -845.8475593089 energy(sigma->0) = -845.83982769
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.629 0.980 0.497 2.107
4 0.627 0.982 0.503 2.113
5 0.622 0.990 0.524 2.137
6 0.619 0.975 0.509 2.103
7 0.604 0.921 0.467 1.992
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.967 0.486 2.078
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.626 0.998 0.528 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.942 0.467 2.028
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.561 2.233
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.941 0.466 2.027
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.598 0.886 0.427 1.911
29 0.622 0.952 0.471 2.045
30 0.619 0.955 0.479 2.053
31 0.589 0.886 0.440 1.915
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.000 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.235 2.973 0.005 4.213
42 1.234 2.991 0.005 4.230
43 1.236 3.001 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.238 2.968 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.992 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.947 0.006 4.194
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.241 2.941 0.006 4.189
77 1.231 3.005 0.005 4.241
78 1.241 2.973 0.007 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.228 2.961 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.944 0.005 4.182
87 1.229 3.009 0.004 4.242
88 1.238 2.956 0.006 4.200
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.007 0.005 4.244
92 1.239 2.980 0.006 4.226
93 1.231 3.007 0.005 4.242
94 1.235 2.976 0.007 4.218
95 1.226 2.995 0.004 4.225
96 1.243 2.983 0.010 4.236
97 1.244 2.958 0.011 4.213
98 1.245 2.956 0.011 4.212
99 1.244 2.960 0.010 4.214
100 1.242 2.959 0.010 4.212
101 1.239 2.978 0.010 4.227
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.149 0.006 0.000 0.155
115 0.157 0.006 0.000 0.164
116 0.161 0.006 0.000 0.168
117 0.129 0.006 0.000 0.135
--------------------------------------------------
tot 108.05 239.20 16.02 363.27
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1066.517
User time (sec): 882.238
System time (sec): 184.279
Elapsed time (sec): 1066.834
Maximum memory used (kb): 943640.
Average memory used (kb): N/A
Minor page faults: 306974
Major page faults: 0
Voluntary context switches: 23077