iterations/neb0_image06_iter74_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 2025.07.02 00:10:24
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 0.302 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 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 0.346 0.537- 39 1.63 43 1.64 35 1.66 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 0.593 0.614- 39 1.61 99 1.62 51 1.63 94 1.65
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 1.63 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 0.809 0.125 0.618- 66 1.64 47 1.65 76 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 0.354 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 0.812 0.661 0.654- 92 1.63 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 0.837 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.537 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.580 0.513 0.717- 95 1.65 92 1.68 100 1.69 101 1.73 94 2.11
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 0.185 0.551- 3 1.64 7 1.66
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.352 0.438 0.595- 10 1.61 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 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 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- 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 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.541 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 0.781 0.203 0.557- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.430 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 0.438 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.663 0.111 0.654- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 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 0.829 0.719 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 0.878 0.980 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
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 0.661 0.593 0.662- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.601 0.674- 117 0.99 10 1.65 31 2.11
95 0.547 0.354 0.696- 30 1.61 31 1.65
96 0.539 0.276 0.584- 110 0.98 30 1.66
97 0.838 0.786 0.700- 112 0.97 24 1.64
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.169 0.652 0.629- 114 0.97 10 1.62
100 0.703 0.489 0.766- 115 0.97 31 1.69
101 0.468 0.578 0.767- 116 0.96 31 1.73
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 0.611 0.229 0.562- 96 0.98
111 0.079 0.015 0.619- 45 0.98
112 0.773 0.862 0.697- 97 0.97
113 0.148 0.274 0.674- 98 0.98
114 0.120 0.613 0.661- 99 0.97
115 0.791 0.532 0.760- 100 0.97
116 0.518 0.604 0.800- 101 0.96
117 0.377 0.642 0.711- 94 0.99
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
0.301988330 0.088591400 0.608723600
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342365250 0.346075480 0.536666960
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321577260 0.592937610 0.614286930
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342811630 0.840514130 0.538957010
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808938570 0.125315840 0.618089280
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835289330 0.354105260 0.536219110
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812342170 0.660540580 0.654128280
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837000050 0.856369940 0.545717500
0.963134730 0.389010220 0.651034590
0.537102370 0.227902390 0.652027470
0.580079740 0.512973980 0.716674490
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301708510 0.184958530 0.551305610
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.351871090 0.437815850 0.594929460
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195374720 0.406258190 0.513505850
0.263719420 0.072158670 0.356370560
0.149929420 0.071559460 0.636957830
0.010392970 0.146599630 0.336202620
0.896778370 0.232168110 0.658678950
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376968550 0.688104590 0.562161260
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374011860 0.943865320 0.591846110
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183573340 0.864727750 0.519741040
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921808160 0.540527600 0.679163420
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781041400 0.202508920 0.556821150
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919574310 0.429785000 0.586104210
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703476150 0.437597800 0.514365310
0.755190000 0.099409530 0.359906590
0.663469280 0.110532540 0.653597760
0.504645980 0.187864810 0.338000330
0.389875070 0.152956740 0.662212150
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829170070 0.718993660 0.587324800
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.878467780 0.979703700 0.595263030
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689608410 0.906948010 0.519263140
0.772605710 0.623934630 0.359856240
0.660826620 0.592606090 0.662462490
0.516571310 0.683355240 0.334295690
0.410020150 0.601357120 0.674428850
0.547226020 0.353997570 0.696233830
0.538508420 0.276148230 0.584070720
0.838110690 0.786136690 0.699640180
0.120050470 0.370009120 0.672948160
0.169437600 0.651500330 0.628797920
0.703030980 0.489207980 0.766370250
0.467792760 0.578482560 0.766670610
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
0.610653110 0.229407860 0.562029590
0.078920240 0.015086680 0.619211940
0.773267480 0.861724130 0.697200090
0.148215170 0.273522020 0.674199200
0.119967570 0.612623210 0.661048450
0.791317470 0.531827640 0.759556950
0.518432680 0.603602690 0.800457340
0.377170670 0.642295400 0.710741470
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
0.30198833 0.08859140 0.60872360
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34236525 0.34607548 0.53666696
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32157726 0.59293761 0.61428693
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34281163 0.84051413 0.53895701
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80893857 0.12531584 0.61808928
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83528933 0.35410526 0.53621911
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81234217 0.66054058 0.65412828
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83700005 0.85636994 0.54571750
0.96313473 0.38901022 0.65103459
0.53710237 0.22790239 0.65202747
0.58007974 0.51297398 0.71667449
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30170851 0.18495853 0.55130561
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35187109 0.43781585 0.59492946
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19537472 0.40625819 0.51350585
0.26371942 0.07215867 0.35637056
0.14992942 0.07155946 0.63695783
0.01039297 0.14659963 0.33620262
0.89677837 0.23216811 0.65867895
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37696855 0.68810459 0.56216126
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37401186 0.94386532 0.59184611
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18357334 0.86472775 0.51974104
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92180816 0.54052760 0.67916342
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78104140 0.20250892 0.55682115
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91957431 0.42978500 0.58610421
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70347615 0.43759780 0.51436531
0.75519000 0.09940953 0.35990659
0.66346928 0.11053254 0.65359776
0.50464598 0.18786481 0.33800033
0.38987507 0.15295674 0.66221215
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82917007 0.71899366 0.58732480
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87846778 0.97970370 0.59526303
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68960841 0.90694801 0.51926314
0.77260571 0.62393463 0.35985624
0.66082662 0.59260609 0.66246249
0.51657131 0.68335524 0.33429569
0.41002015 0.60135712 0.67442885
0.54722602 0.35399757 0.69623383
0.53850842 0.27614823 0.58407072
0.83811069 0.78613669 0.69964018
0.12005047 0.37000912 0.67294816
0.16943760 0.65150033 0.62879792
0.70303098 0.48920798 0.76637025
0.46779276 0.57848256 0.76667061
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
0.61065311 0.22940786 0.56202959
0.07892024 0.01508668 0.61921194
0.77326748 0.86172413 0.69720009
0.14821517 0.27352202 0.67419920
0.11996757 0.61262321 0.66104845
0.79131747 0.53182764 0.75955695
0.51843268 0.60360269 0.80045734
0.37717067 0.64229540 0.71074147
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94267092 0.86326295 14.26098171
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33611655 3.37227022 12.57286181
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13355173 5.77777381 14.39131762
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34046622 8.19023865 12.62651236
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88255629 1.22111765 14.48039786
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13932652 3.45051497 12.56236972
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91572205 6.43651878 15.32470802
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15599633 8.34474273 12.78489496
9.38509301 3.79064007 15.25223004
5.23369737 2.22075382 15.27549092
5.65248261 4.99858261 16.79002062
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93994427 1.80229510 12.91581141
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.42874450 4.26621774 13.93781701
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90379379 3.95870981 12.03025073
2.56976642 0.70313717 8.34893544
1.46096025 0.69729828 14.92244421
0.10127243 1.42851371 7.87644740
8.73849541 2.26232036 15.43131966
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67330218 6.70511132 13.17013411
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64449125 9.19732571 13.86558127
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78879737 8.42618391 12.17632677
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.98239369 5.26707390 15.91122327
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61071733 1.97331172 13.04502772
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96062634 4.18796257 13.73106188
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85489672 4.26409299 12.05038589
7.35881302 0.96867827 8.43177642
6.46505697 1.07706444 15.31227917
4.91743192 1.83061483 7.91856357
3.79906744 1.49045942 15.51409434
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07969850 7.00610430 13.75965747
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.56007116 9.54654636 13.94563178
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71976502 8.83759163 12.16513068
7.52851727 6.07981869 8.43059684
6.43930605 5.77454337 15.51995923
5.03363615 6.65883213 7.83177245
3.99536755 5.85981621 15.80030328
5.33234545 3.44946560 16.31114337
5.24739837 2.69087672 13.68342193
8.16681876 7.66036747 16.39094625
1.16981020 3.60548727 15.76561415
1.65105419 6.34842770 14.73127645
6.85055884 4.76699910 17.95427698
4.55832235 5.63691918 17.96131372
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
5.95039931 2.23542360 13.16704939
0.76902407 0.14700944 14.50669918
7.53496577 8.39691567 16.33378060
1.44425605 2.66528609 15.79492311
1.16900239 5.96959660 15.48683155
7.71085065 5.18229871 17.79465717
5.05177393 5.88169776 18.75285842
3.67527170 6.25873191 16.65102372
--------------------------------------------------------------------------------------------------------
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 426126. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12060. 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) : 0.4239185E+04 (-0.2386274E+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 = 45973.23113203
-Hartree energ DENC = -76081.15410069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21026376
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00209574
eigenvalues EBANDS = -1926.16001474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.18510103 eV
energy without entropy = 4239.18719676 energy(sigma->0) = 4239.18579961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667674E+04 (-0.4570724E+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 = 45973.23113203
-Hartree energ DENC = -76081.15410069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21026376
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02573131
eigenvalues EBANDS = -6593.86198885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.48904603 eV
energy without entropy = -428.51477734 energy(sigma->0) = -428.49762314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139366E+03 (-0.5117036E+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 = 45973.23113203
-Hartree energ DENC = -76081.15410069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21026376
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05968821
eigenvalues EBANDS = -7107.83249611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.42559640 eV
energy without entropy = -942.48528461 energy(sigma->0) = -942.44549247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1224975E+02 (-0.1220400E+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 = 45973.23113203
-Hartree energ DENC = -76081.15410069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21026376
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06127862
eigenvalues EBANDS = -7120.08383937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.67534925 eV
energy without entropy = -954.73662787 energy(sigma->0) = -954.69577545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4010589E+00 (-0.4005277E+00)
number of electron 560.0000188 magnetization
augmentation part 51.8914226 magnetization
Broyden mixing:
rms(total) = 0.81104E+01 rms(broyden)= 0.81048E+01
rms(prec ) = 0.84223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -76081.15410069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21026376
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05947370
eigenvalues EBANDS = -7120.48309334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.07640814 eV
energy without entropy = -955.13588183 energy(sigma->0) = -955.09623270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079584E+03 (-0.4698548E+02)
number of electron 560.0000163 magnetization
augmentation part 42.2553757 magnetization
Broyden mixing:
rms(total) = 0.37511E+01 rms(broyden)= 0.37488E+01
rms(prec ) = 0.37841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77396.23177611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98385287
PAW double counting = 45827.70794466 -45431.04683509
entropy T*S EENTRO = 0.12133327
eigenvalues EBANDS = -5757.60083617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11801355 eV
energy without entropy = -847.23934682 energy(sigma->0) = -847.15845797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4652454E+00 (-0.1446144E+01)
number of electron 560.0000161 magnetization
augmentation part 41.5706441 magnetization
Broyden mixing:
rms(total) = 0.14574E+01 rms(broyden)= 0.14572E+01
rms(prec ) = 0.14859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.2767 1.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77615.12536229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08512630
PAW double counting = 65357.41355301 -64960.43321490
entropy T*S EENTRO = 0.10441002
eigenvalues EBANDS = -5549.64558334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65276818 eV
energy without entropy = -846.75717820 energy(sigma->0) = -846.68757152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3352619E+00 (-0.1095752E+00)
number of electron 560.0000159 magnetization
augmentation part 41.7861531 magnetization
Broyden mixing:
rms(total) = 0.60230E+00 rms(broyden)= 0.60223E+00
rms(prec ) = 0.62268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
1.0801 1.0801 2.4355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77721.21854149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03484596
PAW double counting = 75282.20518453 -74885.27180370
entropy T*S EENTRO = 0.08712453
eigenvalues EBANDS = -5447.10261910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31750624 eV
energy without entropy = -846.40463077 energy(sigma->0) = -846.34654775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.1536253E-01 (-0.5482410E-01)
number of electron 560.0000164 magnetization
augmentation part 41.7233298 magnetization
Broyden mixing:
rms(total) = 0.16928E+00 rms(broyden)= 0.16867E+00
rms(prec ) = 0.18813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
2.5168 1.0987 1.0987 0.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77852.01071428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66315674
PAW double counting = 82721.38759175 -82324.99737011
entropy T*S EENTRO = 0.06225529
eigenvalues EBANDS = -5321.38609118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33286877 eV
energy without entropy = -846.39512406 energy(sigma->0) = -846.35362053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.6309908E-01 (-0.2303841E-01)
number of electron 560.0000163 magnetization
augmentation part 41.6882893 magnetization
Broyden mixing:
rms(total) = 0.14426E+00 rms(broyden)= 0.14398E+00
rms(prec ) = 0.16243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
2.5376 1.1075 1.1075 0.5579 0.5579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77870.98478332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28487109
PAW double counting = 82975.61806269 -82579.25178978
entropy T*S EENTRO = 0.08524561
eigenvalues EBANDS = -5302.96967899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26976969 eV
energy without entropy = -846.35501530 energy(sigma->0) = -846.29818489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.3159930E-01 (-0.5785526E-02)
number of electron 560.0000165 magnetization
augmentation part 41.6857028 magnetization
Broyden mixing:
rms(total) = 0.13594E+00 rms(broyden)= 0.13564E+00
rms(prec ) = 0.15683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.5406 1.1143 1.1143 0.6873 0.6873 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77878.15608857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38447247
PAW double counting = 82925.41920757 -82529.02196678
entropy T*S EENTRO = 0.10590377
eigenvalues EBANDS = -5295.91800187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23817039 eV
energy without entropy = -846.34407416 energy(sigma->0) = -846.27347165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.1118574E-01 (-0.1408670E-01)
number of electron 560.0000159 magnetization
augmentation part 41.6871404 magnetization
Broyden mixing:
rms(total) = 0.11626E+00 rms(broyden)= 0.11501E+00
rms(prec ) = 0.13396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
2.5407 1.5585 1.0336 1.0336 0.5563 0.5563 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77883.43491055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42486377
PAW double counting = 82811.28941576 -82414.85792165
entropy T*S EENTRO = 0.09763385
eigenvalues EBANDS = -5290.69436885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22698465 eV
energy without entropy = -846.32461850 energy(sigma->0) = -846.25952927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3921
total energy-change (2. order) :-0.1463062E-01 (-0.6417089E-02)
number of electron 560.0000164 magnetization
augmentation part 41.6805035 magnetization
Broyden mixing:
rms(total) = 0.10230E+00 rms(broyden)= 0.10140E+00
rms(prec ) = 0.12093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0076
2.5447 1.6012 1.0209 1.0209 0.6392 0.6392 0.3577 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77900.18785623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65747713
PAW double counting = 82520.44123679 -82123.96364786
entropy T*S EENTRO = 0.10705206
eigenvalues EBANDS = -5274.24418019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24161527 eV
energy without entropy = -846.34866734 energy(sigma->0) = -846.27729930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1026004E-01 (-0.1616495E-02)
number of electron 560.0000164 magnetization
augmentation part 41.6780190 magnetization
Broyden mixing:
rms(total) = 0.10614E+00 rms(broyden)= 0.10602E+00
rms(prec ) = 0.12474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0258
2.5432 2.1949 1.0365 1.0365 0.7309 0.5052 0.5052 0.4173 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77906.51647886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69966406
PAW double counting = 82441.19427722 -82044.69122226
entropy T*S EENTRO = 0.11346572
eigenvalues EBANDS = -5267.97936413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23135523 eV
energy without entropy = -846.34482096 energy(sigma->0) = -846.26917714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4119
total energy-change (2. order) : 0.2198953E-01 (-0.3865720E-02)
number of electron 560.0000161 magnetization
augmentation part 41.6802567 magnetization
Broyden mixing:
rms(total) = 0.20627E-01 rms(broyden)= 0.19052E-01
rms(prec ) = 0.28657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0433
2.5593 2.4440 1.0584 1.0584 0.8370 0.8370 0.4969 0.4969 0.3871 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77921.04993151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79067202
PAW double counting = 82210.73918756 -81814.16769134
entropy T*S EENTRO = 0.11225516
eigenvalues EBANDS = -5253.58216062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20936570 eV
energy without entropy = -846.32162087 energy(sigma->0) = -846.24678409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.5387624E-02 (-0.2181548E-02)
number of electron 560.0000159 magnetization
augmentation part 41.6836031 magnetization
Broyden mixing:
rms(total) = 0.74531E-01 rms(broyden)= 0.74076E-01
rms(prec ) = 0.86147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9964
2.6518 2.5162 1.1123 1.1123 0.9601 0.6024 0.6024 0.4216 0.4216 0.2561
0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77930.32258240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83633992
PAW double counting = 82141.95652409 -81745.35570648
entropy T*S EENTRO = 0.11279508
eigenvalues EBANDS = -5244.39042656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21475333 eV
energy without entropy = -846.32754841 energy(sigma->0) = -846.25235169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.2174280E-02 (-0.4507109E-03)
number of electron 560.0000159 magnetization
augmentation part 41.6841271 magnetization
Broyden mixing:
rms(total) = 0.51503E-01 rms(broyden)= 0.51469E-01
rms(prec ) = 0.61068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9958
2.7438 2.5775 1.1405 1.1405 0.9022 0.7494 0.7494 0.4447 0.4447 0.4801
0.2589 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77935.16269172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85396473
PAW double counting = 82123.34588242 -81726.73666952
entropy T*S EENTRO = 0.11434953
eigenvalues EBANDS = -5239.57571750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21257905 eV
energy without entropy = -846.32692858 energy(sigma->0) = -846.25069556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3675020E-03 (-0.1842465E-03)
number of electron 560.0000160 magnetization
augmentation part 41.6832425 magnetization
Broyden mixing:
rms(total) = 0.24242E-01 rms(broyden)= 0.24087E-01
rms(prec ) = 0.29310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0818
3.1674 2.6163 1.6780 1.1157 1.0977 1.0977 0.6377 0.6377 0.4577 0.4577
0.5175 0.2579 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77943.58820861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89327116
PAW double counting = 82124.95586330 -81728.34145026
entropy T*S EENTRO = 0.11632867
eigenvalues EBANDS = -5231.19705383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21294655 eV
energy without entropy = -846.32927522 energy(sigma->0) = -846.25172277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3964877E-02 (-0.3250326E-03)
number of electron 560.0000161 magnetization
augmentation part 41.6812967 magnetization
Broyden mixing:
rms(total) = 0.99172E-02 rms(broyden)= 0.96038E-02
rms(prec ) = 0.12356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
3.2523 2.6304 2.1163 1.0291 1.0291 1.0145 0.8429 0.8429 0.4600 0.4600
0.5333 0.5333 0.2581 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77953.79639113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93606097
PAW double counting = 82153.44918779 -81756.83599814
entropy T*S EENTRO = 0.11844569
eigenvalues EBANDS = -5221.03651962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21691143 eV
energy without entropy = -846.33535711 energy(sigma->0) = -846.25639332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2247880E-02 (-0.1295218E-03)
number of electron 560.0000161 magnetization
augmentation part 41.6814511 magnetization
Broyden mixing:
rms(total) = 0.82848E-02 rms(broyden)= 0.82447E-02
rms(prec ) = 0.10336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
3.2315 2.6375 2.1016 1.1023 1.1023 1.0882 0.9284 0.9284 0.5770 0.5770
0.4596 0.4596 0.5553 0.2581 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77957.48200280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94186563
PAW double counting = 82172.63875493 -81776.02685232
entropy T*S EENTRO = 0.11940999
eigenvalues EBANDS = -5217.35863776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21915931 eV
energy without entropy = -846.33856929 energy(sigma->0) = -846.25896263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1456212E-02 (-0.4921833E-04)
number of electron 560.0000161 magnetization
augmentation part 41.6806242 magnetization
Broyden mixing:
rms(total) = 0.13448E-01 rms(broyden)= 0.13416E-01
rms(prec ) = 0.15808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
3.9487 2.5515 2.1491 1.2628 1.2628 1.0394 1.0394 0.8246 0.8246 0.6003
0.5880 0.5880 0.4590 0.4590 0.2581 0.3221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77959.60075374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94781339
PAW double counting = 82180.58178399 -81783.97159026
entropy T*S EENTRO = 0.11991828
eigenvalues EBANDS = -5215.24609020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22061552 eV
energy without entropy = -846.34053379 energy(sigma->0) = -846.26058828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) :-0.1950161E-02 (-0.1370072E-03)
number of electron 560.0000160 magnetization
augmentation part 41.6813062 magnetization
Broyden mixing:
rms(total) = 0.21132E-01 rms(broyden)= 0.20928E-01
rms(prec ) = 0.24658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
4.2589 2.5473 2.3340 1.2109 1.2109 1.0641 1.0641 1.0455 1.0455 0.6072
0.6072 0.4576 0.4576 0.5270 0.5270 0.3218 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77962.61345861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95031770
PAW double counting = 82187.78717383 -81791.17460066
entropy T*S EENTRO = 0.11849886
eigenvalues EBANDS = -5212.23879982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22256568 eV
energy without entropy = -846.34106454 energy(sigma->0) = -846.26206530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.5643818E-03 (-0.3410702E-04)
number of electron 560.0000161 magnetization
augmentation part 41.6810412 magnetization
Broyden mixing:
rms(total) = 0.64490E-02 rms(broyden)= 0.61682E-02
rms(prec ) = 0.72841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
5.2242 2.6020 2.3559 1.7494 1.1918 1.0677 1.0677 0.9776 0.9776 0.6709
0.6709 0.6109 0.6109 0.4579 0.4579 0.4863 0.2581 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77964.71107592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95672080
PAW double counting = 82193.19136881 -81796.57977564
entropy T*S EENTRO = 0.12002085
eigenvalues EBANDS = -5210.14869198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22313006 eV
energy without entropy = -846.34315091 energy(sigma->0) = -846.26313701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1242786E-02 (-0.1180380E-04)
number of electron 560.0000161 magnetization
augmentation part 41.6807357 magnetization
Broyden mixing:
rms(total) = 0.44749E-02 rms(broyden)= 0.44662E-02
rms(prec ) = 0.51715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
5.7665 2.6703 2.5114 2.0516 0.9518 0.9518 1.0661 1.0661 1.0425 1.0425
0.7571 0.4578 0.4578 0.5992 0.5992 0.5408 0.5408 0.2581 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77966.41754668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95856328
PAW double counting = 82195.60286860 -81798.99302759
entropy T*S EENTRO = 0.11991507
eigenvalues EBANDS = -5208.44344855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22437285 eV
energy without entropy = -846.34428791 energy(sigma->0) = -846.26434453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.4325120E-03 (-0.5630010E-05)
number of electron 560.0000161 magnetization
augmentation part 41.6806512 magnetization
Broyden mixing:
rms(total) = 0.45174E-02 rms(broyden)= 0.45140E-02
rms(prec ) = 0.52639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
6.4895 2.8738 2.5300 1.9287 1.9287 1.0084 1.0084 1.0674 1.0674 0.9018
0.7949 0.7949 0.4578 0.4578 0.5916 0.5916 0.5233 0.5233 0.2581 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77966.95957771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95806883
PAW double counting = 82196.61349282 -81800.00428860
entropy T*S EENTRO = 0.11988849
eigenvalues EBANDS = -5207.90069219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22480536 eV
energy without entropy = -846.34469385 energy(sigma->0) = -846.26476819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.2520197E-03 (-0.3724038E-05)
number of electron 560.0000161 magnetization
augmentation part 41.6808523 magnetization
Broyden mixing:
rms(total) = 0.21980E-02 rms(broyden)= 0.21250E-02
rms(prec ) = 0.24675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
6.9915 3.0620 2.4347 2.4347 2.0031 0.9785 0.9785 1.0869 1.0869 0.9729
0.8530 0.8530 0.8729 0.4578 0.4578 0.5992 0.5992 0.5308 0.5308 0.2581
0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77967.16941979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95604968
PAW double counting = 82196.93686801 -81800.32777268
entropy T*S EENTRO = 0.11956043
eigenvalues EBANDS = -5207.68864605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22505738 eV
energy without entropy = -846.34461781 energy(sigma->0) = -846.26491085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.1660604E-03 (-0.1801470E-05)
number of electron 560.0000161 magnetization
augmentation part 41.6808298 magnetization
Broyden mixing:
rms(total) = 0.17183E-02 rms(broyden)= 0.17161E-02
rms(prec ) = 0.19514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
7.3469 3.2803 2.5372 1.9316 1.9316 1.6044 1.0003 1.0003 1.0367 1.0367
0.9531 0.8578 0.8578 0.4578 0.4578 0.7322 0.5986 0.5986 0.2581 0.3218
0.5250 0.5250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77967.41713824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95679640
PAW double counting = 82194.52945553 -81797.92045657
entropy T*S EENTRO = 0.11958222
eigenvalues EBANDS = -5207.44176578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22522344 eV
energy without entropy = -846.34480566 energy(sigma->0) = -846.26508418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2788079E-04 (-0.7141439E-06)
number of electron 560.0000161 magnetization
augmentation part 41.6807690 magnetization
Broyden mixing:
rms(total) = 0.49289E-03 rms(broyden)= 0.47829E-03
rms(prec ) = 0.52956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
7.3595 3.3666 2.5341 2.2237 2.2237 1.6112 1.0096 1.0096 1.0396 1.0396
0.9188 0.8560 0.8560 0.4578 0.4578 0.7131 0.7131 0.5975 0.5975 0.2581
0.3218 0.5280 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77967.47930800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95715969
PAW double counting = 82194.98312955 -81798.37436533
entropy T*S EENTRO = 0.11963691
eigenvalues EBANDS = -5207.37980715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22525132 eV
energy without entropy = -846.34488823 energy(sigma->0) = -846.26513029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2575536E-04 (-0.2826896E-06)
number of electron 560.0000161 magnetization
augmentation part 41.6807904 magnetization
Broyden mixing:
rms(total) = 0.46944E-03 rms(broyden)= 0.46884E-03
rms(prec ) = 0.56388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
7.9428 4.0204 2.6310 2.3061 2.1267 1.5083 1.0035 1.0035 1.1481 1.1481
1.0190 1.0190 1.0159 0.7898 0.7898 0.4578 0.4578 0.7454 0.5975 0.5975
0.2581 0.3218 0.5276 0.5276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77967.48491090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95701265
PAW double counting = 82194.37370127 -81797.76486429
entropy T*S EENTRO = 0.11960591
eigenvalues EBANDS = -5207.37412473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22527707 eV
energy without entropy = -846.34488298 energy(sigma->0) = -846.26514571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1514258E-04 (-0.2051666E-06)
number of electron 560.0000161 magnetization
augmentation part 41.6808051 magnetization
Broyden mixing:
rms(total) = 0.26485E-03 rms(broyden)= 0.26008E-03
rms(prec ) = 0.29279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
7.9624 4.1636 2.5640 2.5640 1.9674 1.7758 1.7758 1.0161 1.0161 1.0876
1.0876 1.0506 0.8856 0.8856 0.7542 0.7542 0.4578 0.4578 0.7287 0.5973
0.5973 0.2581 0.3218 0.5279 0.5279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77967.51320429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95706790
PAW double counting = 82193.77390209 -81797.16496087
entropy T*S EENTRO = 0.11961207
eigenvalues EBANDS = -5207.34601214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22529222 eV
energy without entropy = -846.34490429 energy(sigma->0) = -846.26516291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3042624E-05 (-0.7698595E-07)
number of electron 560.0000161 magnetization
augmentation part 41.6808051 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45973.23113203
-Hartree energ DENC = -77967.49571958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95691345
PAW double counting = 82193.87916218 -81797.27013865
entropy T*S EENTRO = 0.11957054
eigenvalues EBANDS = -5207.36338623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22529526 eV
energy without entropy = -846.34486580 energy(sigma->0) = -846.26515211
--------------------------------------------------------------------------------------------------------
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 -90.0783 2 -90.0987 3 -90.1694 4 -89.8835 5 -89.9066
6 -90.0799 7 -90.3296 8 -90.0035 9 -90.0430 10 -90.0587
11 -89.8837 12 -90.2561 13 -90.0784 14 -90.1954 15 -90.2301
16 -90.0529 17 -91.0726 18 -89.8864 19 -90.1951 20 -90.0427
21 -90.3054 22 -90.0106 23 -89.9646 24 -90.5785 25 -89.8880
26 -90.3814 27 -90.0537 28 -91.1571 29 -90.7215 30 -90.5529
31 -90.4598 32 -75.4370 33 -76.1099 34 -75.9673 35 -76.0062
36 -76.4266 37 -75.8902 38 -75.9577 39 -75.8766 40 -75.9575
41 -76.0927 42 -75.9766 43 -75.6430 44 -75.9595 45 -76.2349
46 -75.9225 47 -76.6385 48 -75.4179 49 -75.8573 50 -75.9196
51 -76.1468 52 -76.4131 53 -76.0385 54 -75.9811 55 -76.1672
56 -75.9638 57 -76.1895 58 -75.9732 59 -76.2201 60 -75.9052
61 -75.8591 62 -76.5102 63 -75.4249 64 -76.3004 65 -75.9239
66 -76.7811 67 -76.4567 68 -76.2088 69 -75.9123 70 -76.4905
71 -75.9733 72 -76.2118 73 -75.9670 74 -76.3347 75 -76.0144
76 -76.6033 77 -76.0632 78 -76.2445 79 -75.4201 80 -75.8827
81 -75.8974 82 -76.3912 83 -76.4614 84 -76.0096 85 -75.9494
86 -76.7928 87 -75.9827 88 -76.3647 89 -75.9788 90 -76.2906
91 -75.9277 92 -75.9674 93 -75.9522 94 -76.6523 95 -76.2756
96 -76.4116 97 -76.2311 98 -76.3305 99 -76.0422 100 -75.6490
101 -76.0290 102 -38.9147 103 -40.6532 104 -38.9270 105 -40.6339
106 -38.8962 107 -40.6768 108 -38.9118 109 -40.6840 110 -40.3352
111 -40.2466 112 -40.5371 113 -40.1937 114 -40.1770 115 -39.9503
116 -40.2326 117 -40.1979
E-fermi : -2.2700 XC(G=0): -6.1286 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2783 2.00000
2 -21.7905 2.00000
3 -21.6777 2.00000
4 -21.6691 2.00000
5 -21.5183 2.00000
6 -21.4779 2.00000
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242 -3.3301 2.00000
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244 -3.2947 2.00000
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247 -3.2493 2.00000
248 -3.2162 2.00000
249 -3.1641 2.00000
250 -3.1533 2.00000
251 -3.1401 2.00000
252 -3.1245 2.00000
253 -3.1004 2.00000
254 -3.0845 2.00000
255 -3.0486 2.00000
256 -3.0233 2.00000
257 -2.9722 2.00001
258 -2.9575 2.00001
259 -2.9544 2.00001
260 -2.9415 2.00002
261 -2.9319 2.00003
262 -2.9188 2.00004
263 -2.8972 2.00009
264 -2.8917 2.00010
265 -2.8700 2.00019
266 -2.8448 2.00037
267 -2.8306 2.00054
268 -2.8144 2.00081
269 -2.7224 2.00628
270 -2.6957 2.01033
271 -2.6638 2.01766
272 -2.6455 2.02327
273 -2.5876 2.04726
274 -2.5251 2.07017
275 -2.5086 2.07059
276 -2.4729 2.05312
277 -2.4238 1.96341
278 -2.4161 1.93997
279 -2.3939 1.85706
280 -2.3601 1.68346
281 2.5816 -0.00000
282 3.1551 0.00000
283 3.6757 0.00000
284 4.0133 0.00000
285 4.4089 0.00000
286 4.4435 0.00000
287 4.4492 0.00000
288 4.5341 0.00000
289 4.5933 0.00000
290 4.8305 0.00000
291 4.8963 0.00000
292 5.0564 0.00000
293 5.1546 0.00000
294 5.3085 0.00000
295 5.3187 0.00000
296 5.3967 0.00000
297 5.4174 0.00000
298 5.4664 0.00000
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------------------------ 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 57467.88131 57280.38841-68775.22702 10.30836 328.22263 -134.07725
Hartree 67525.52053 67069.64264-56627.52894 36.92678 319.99825 -26.88395
E(xc) -2610.84133 -2609.43130 -2610.60991 0.79180 -0.16456 -0.33468
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Kinetic 10548.63399 10470.66715 10431.21723 -8.01555 3.02147 49.26200
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -17.2772519 -26.0606402 -42.1426406 7.8831692 0.4427436 3.0006915
in kB -12.4437962 -18.7699582 -30.3528844 5.6777867 0.3188824 2.1612229
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.106E+03 -.772E+02 0.576E+02 0.689E-12 -.398E-12 -.199E-12 0.106E+03 0.772E+02 -.577E+02 0.733E-02 -.486E-02 0.132E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.026503 0.107329 -0.004279
3.60745 1.20693 7.19747 -0.085907 -0.053588 0.010925
2.94267 0.86326 14.26098 -0.073415 -0.045295 0.023983
0.94443 3.87244 3.50819 -0.027897 -0.009105 0.080045
0.87618 3.72096 10.83849 -0.158101 0.346281 -0.796366
3.39064 3.61268 5.35788 0.012486 0.014173 0.064464
3.33612 3.37227 12.57286 0.099459 -0.012360 -0.297411
1.22142 6.14950 8.95038 -0.078535 -0.190640 0.110143
3.66488 6.08197 7.18600 -0.004179 0.009452 0.114616
3.13355 5.77777 14.39132 0.070818 0.021978 0.113681
1.07195 8.73013 3.43572 0.015922 -0.013020 0.085862
0.82611 8.53496 10.86184 0.314847 -0.112645 -0.087440
3.47007 8.49364 5.35472 0.002793 -0.054661 0.081322
3.34047 8.19024 12.62651 -0.133328 0.066028 -0.113662
6.05402 1.68671 9.06180 0.069214 -0.070145 -0.264469
8.43817 0.96283 7.22206 0.104052 0.000833 -0.026934
7.88256 1.22112 14.48040 -0.029211 -0.011350 -0.054631
5.77992 3.59475 3.48153 0.020712 0.019764 0.054346
5.81259 4.13731 10.80144 -0.150242 0.874228 -0.231156
8.21829 3.38571 5.37797 0.031815 0.010222 0.099562
8.13933 3.45051 12.56237 -0.140825 0.019789 -0.139337
6.12592 6.61369 9.02469 -0.031367 -0.091436 0.075842
8.50051 5.89070 7.14882 0.035446 0.033196 0.089663
7.91572 6.43652 15.32471 0.050191 0.038732 -0.207830
5.85112 8.47203 3.45956 0.001556 0.008333 0.070462
5.71534 9.01134 10.85393 0.426755 -0.660465 0.458250
8.31669 8.28469 5.30648 0.003718 -0.017271 0.113106
8.15600 8.34474 12.78489 -0.095792 -0.048702 -0.137391
9.38509 3.79064 15.25223 -0.012302 0.036316 -0.042796
5.23370 2.22075 15.27549 -0.011159 -0.035480 -0.028761
5.65248 4.99858 16.79002 -0.216054 0.181914 0.127719
0.66226 0.16681 2.42295 -0.008865 -0.013797 -0.029567
0.75887 0.29854 10.27441 -0.109996 -0.033185 -0.019197
2.90234 2.36454 6.28998 0.001339 0.035457 -0.016141
2.93994 1.80230 12.91581 0.049375 0.073152 0.055996
1.46938 2.63659 2.52250 0.009954 0.008768 -0.037643
1.48663 2.71351 9.72389 -0.044608 -0.145336 -0.060927
4.03951 4.78911 6.27773 0.013671 -0.107292 -0.059998
3.42874 4.26622 13.93782 0.010639 -0.041055 0.046370
4.49760 3.02877 4.31449 0.055478 -0.023330 -0.043880
4.33448 3.67200 11.26242 -0.499845 -0.702882 1.327522
2.13493 4.26225 4.55615 -0.070464 0.018813 -0.047172
1.90379 3.95871 12.03025 0.032428 0.014295 0.144465
2.56977 0.70314 8.34894 0.045742 -0.007933 -0.026670
1.46096 0.69730 14.92244 -0.042778 0.033094 -0.009961
0.10127 1.42851 7.87645 -0.037333 0.015500 -0.029424
8.73850 2.26232 15.43132 -0.023658 0.020262 0.068923
0.45962 5.08884 2.57202 0.008531 -0.004279 -0.014591
0.65559 5.15467 10.10537 -0.266124 0.143247 -0.365953
2.96912 7.25033 6.28584 -0.020169 0.084031 -0.066585
3.67330 6.70511 13.17013 0.011607 -0.028579 -0.064914
1.58035 7.44972 2.50044 0.004819 -0.010397 -0.029043
1.36834 7.60243 9.65692 -0.035072 0.127529 0.074655
4.07443 9.68731 6.28742 0.019447 -0.059863 -0.035663
3.64449 9.19733 13.86558 0.044806 0.014205 0.062537
4.60886 7.90561 4.34981 0.054051 0.009057 -0.038284
4.25067 8.49844 11.33230 0.290533 0.137947 -0.283176
2.24022 9.12930 4.50392 -0.066116 0.023606 -0.048748
1.78880 8.42618 12.17633 0.050379 -0.009433 0.045101
2.66471 5.64461 8.39878 0.041927 0.025278 -0.058884
0.24468 6.27738 7.66230 0.001622 0.051630 -0.061361
8.98239 5.26707 15.91122 -0.182440 0.037409 0.053892
5.40179 9.64412 2.45033 0.022498 -0.018261 -0.024008
5.57307 0.80063 10.34514 0.068644 -0.070612 0.284020
7.93010 1.91788 6.01076 -0.029029 0.059524 -0.023128
7.61072 1.97331 13.04503 -0.014790 0.015041 0.053579
6.30340 2.32626 2.53849 -0.011610 -0.003357 -0.026853
6.38445 3.18246 9.61212 0.068105 -0.054271 0.211494
8.53081 4.35370 6.64493 -0.016342 -0.110185 -0.089687
8.96063 4.18796 13.73106 0.027724 0.045102 0.018036
9.46665 3.22759 4.35691 0.089167 -0.017719 -0.077052
9.18737 3.20005 11.41404 1.081937 -0.350528 -1.665525
6.94432 3.96806 4.55966 -0.068045 0.018909 -0.049110
6.85490 4.26409 12.05039 -0.024528 -0.012327 0.005932
7.35881 0.96868 8.43178 -0.117057 0.029123 0.087395
6.46506 1.07706 15.31228 -0.040146 0.066960 -0.030567
4.91743 1.83061 7.91856 0.054480 0.015743 0.069859
3.79907 1.49046 15.51409 -0.000885 -0.002562 -0.027978
5.36508 4.78358 2.47861 0.011605 0.007479 -0.039244
5.69316 5.66081 10.26478 -0.215339 0.045365 -0.319532
8.01512 6.79763 5.89224 -0.022144 0.077842 -0.067364
8.07970 7.00610 13.75966 -0.009100 -0.007458 0.064099
6.34351 7.18914 2.52059 0.012037 0.006708 -0.025653
6.28342 8.11344 9.62901 -0.032445 0.137595 -0.033988
8.63301 9.22321 6.59846 -0.002444 -0.068623 -0.055885
8.56007 9.54655 13.94563 0.086786 0.028374 0.029126
9.56397 8.15141 4.28599 0.094622 -0.006571 -0.072801
9.09184 8.09275 11.38789 -0.997333 0.352495 2.180222
7.04670 8.88143 4.49138 -0.085613 0.049293 -0.072601
6.71977 8.83759 12.16513 0.017237 0.004838 0.039081
7.52852 6.07982 8.43060 -0.023380 -0.008057 -0.011073
6.43931 5.77454 15.51996 0.022540 -0.020456 0.221984
5.03364 6.65883 7.83177 -0.021624 0.021608 -0.069222
3.99537 5.85982 15.80030 0.005714 0.060828 0.017535
5.33235 3.44947 16.31114 0.117393 -0.014210 -0.004972
5.24740 2.69088 13.68342 0.007588 -0.023252 0.099565
8.16682 7.66037 16.39095 0.016251 -0.024932 0.062083
1.16981 3.60549 15.76561 0.012007 -0.011602 0.014513
1.65105 6.34843 14.73128 -0.232118 0.075756 -0.092903
6.85056 4.76700 17.95428 0.063396 0.010490 -0.025657
4.55832 5.63692 17.96131 0.374031 -0.187640 -0.463053
0.96997 1.11061 2.51920 -0.000976 -0.002234 0.004254
1.91101 2.92067 1.70578 0.006809 -0.012005 0.015707
0.89969 5.98315 2.57297 -0.001074 -0.007247 0.008952
2.01151 7.69841 1.66639 0.000569 -0.011615 0.032116
5.73694 0.83651 2.53741 0.001387 -0.011580 -0.013702
6.67964 2.59178 1.68331 0.000819 -0.005703 0.019870
5.73957 5.70577 2.54378 0.005876 -0.005468 0.005681
6.73312 7.44186 1.66745 0.007513 -0.015471 0.027331
5.95040 2.23542 13.16705 0.022341 0.052549 -0.063283
0.76902 0.14701 14.50670 0.021737 0.004035 -0.010453
7.53497 8.39692 16.33378 0.048205 0.038530 0.041931
1.44426 2.66529 15.79492 0.056603 0.011006 0.012056
1.16900 5.96960 15.48683 -0.087848 -0.003390 0.066505
7.71085 5.18230 17.79466 0.243430 -0.039121 -0.073372
5.05177 5.88170 18.75286 0.185385 -0.090350 0.456420
3.67527 6.25873 16.65102 -0.124413 -0.066714 -0.393887
-----------------------------------------------------------------------------------
total drift: 0.066303 0.046713 0.033200
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2252952590 eV
energy without entropy= -846.3448658035 energy(sigma->0) = -846.26515211
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.156
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.472 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.994 0.510 2.133
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.626 0.994 0.523 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.039
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.933 0.458 2.009
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.597 0.881 0.422 1.900
29 0.624 0.960 0.478 2.061
30 0.622 0.963 0.486 2.071
31 0.597 0.885 0.428 1.911
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.237 2.974 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.232 2.996 0.005 4.234
39 1.237 3.007 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.009 0.006 4.253
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.963 0.006 4.205
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.237 2.994 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.233 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.240 2.950 0.006 4.196
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.237 2.997 0.006 4.241
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.961 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.239 2.949 0.006 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.965 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.237 2.991 0.009 4.237
95 1.227 2.995 0.004 4.227
96 1.246 2.978 0.010 4.234
97 1.245 2.952 0.011 4.208
98 1.245 2.958 0.011 4.214
99 1.243 2.967 0.011 4.221
100 1.247 2.943 0.010 4.200
101 1.249 2.939 0.011 4.199
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 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.154 0.006 0.000 0.161
116 0.157 0.006 0.000 0.163
117 0.141 0.006 0.000 0.147
--------------------------------------------------
tot 108.10 239.22 16.06 363.37
total amount of memory used by VASP MPI-rank0 426126. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12060. 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): 1083.699
User time (sec): 865.130
System time (sec): 218.570
Elapsed time (sec): 1084.209
Maximum memory used (kb): 951996.
Average memory used (kb): N/A
Minor page faults: 338958
Major page faults: 0
Voluntary context switches: 25350