iterations/neb0_image05_iter77_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 01:50:14
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 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.591 0.616- 39 1.61 51 1.63 94 1.63 99 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.839 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.355 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.659 0.652- 92 1.62 97 1.65 82 1.67 62 1.70
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.857 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.965 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.537 0.225 0.651- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.568 0.519 0.705- 95 1.66 92 1.68 100 1.70 94 1.72 101 2.07
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.65
36 0.152 0.270 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 0.435 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.381 0.687 0.562- 14 1.62 10 1.63
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.943 0.592- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 14 1.63 12 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.924 0.539 0.680- 29 1.67 24 1.70
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.203 0.557- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.430 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.109 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.390 0.152 0.662- 30 1.63 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.720 0.586- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.880 0.980 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.583 0.654- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.430 0.598 0.673- 10 1.63 31 1.72
95 0.550 0.351 0.695- 30 1.61 31 1.66
96 0.538 0.271 0.583- 110 0.98 30 1.66
97 0.835 0.783 0.700- 112 0.97 24 1.65
98 0.121 0.368 0.673- 113 0.98 29 1.62
99 0.182 0.650 0.632- 114 0.97 10 1.64
100 0.674 0.527 0.763- 115 0.98 31 1.70
101 0.440 0.578 0.772- 116 0.97 117 0.99 31 2.07
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.612 0.227 0.561- 96 0.98
111 0.078 0.015 0.619- 45 0.98
112 0.774 0.861 0.695- 97 0.97
113 0.149 0.272 0.674- 98 0.98
114 0.130 0.610 0.663- 99 0.97
115 0.772 0.528 0.753- 100 0.98
116 0.503 0.624 0.797- 101 0.97
117 0.382 0.642 0.749- 101 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)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301401940 0.087638940 0.607993110
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342721140 0.344834950 0.536100650
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.334774280 0.591081550 0.616101720
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343470600 0.838650820 0.538838040
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.809779990 0.125084090 0.617943810
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836132180 0.354753710 0.536057810
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817702470 0.659438180 0.652432390
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838571810 0.857386770 0.545102570
0.964666420 0.388518100 0.650843730
0.537240640 0.225342450 0.650904840
0.567940150 0.519395650 0.705126200
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300340010 0.184906010 0.550995010
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.352462810 0.434502570 0.594865720
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195700900 0.405977850 0.513663630
0.264636230 0.071637870 0.356300840
0.149526690 0.070739540 0.636747150
0.011309780 0.146078830 0.336132900
0.896418200 0.232460720 0.659003990
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381075900 0.687156460 0.562331860
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.373906940 0.943122220 0.591644360
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184520850 0.861971460 0.519527420
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923812250 0.538784730 0.680283850
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782557030 0.203106940 0.556866740
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921395000 0.430287770 0.586068440
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.704115280 0.437376870 0.514408910
0.756106810 0.098888730 0.359836870
0.664216780 0.108869640 0.653196310
0.505562790 0.187344010 0.337930610
0.389532380 0.151603030 0.661680780
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.835480890 0.719897940 0.586207520
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880404390 0.979858300 0.595163970
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690379260 0.906686000 0.519194220
0.773522520 0.623413830 0.359786520
0.670715280 0.582579040 0.654016370
0.517488120 0.682834440 0.334225970
0.430084390 0.597924380 0.673385520
0.550462430 0.351395400 0.695278570
0.537953350 0.271163980 0.582832170
0.835048390 0.783143660 0.699690370
0.120862730 0.368285000 0.673339680
0.181933980 0.650041330 0.631665980
0.674357270 0.527269160 0.762735110
0.440470600 0.578331960 0.771547750
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.612031840 0.227167640 0.560846720
0.077998830 0.014533870 0.618922420
0.773911470 0.861327010 0.695257380
0.149014500 0.271856030 0.673826500
0.129828240 0.609930530 0.662891860
0.772273320 0.527959710 0.753281890
0.503106560 0.624207230 0.797178040
0.381532620 0.641846740 0.749462420
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)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30140194 0.08763894 0.60799311
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34272114 0.34483495 0.53610065
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33477428 0.59108155 0.61610172
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34347060 0.83865082 0.53883804
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.80977999 0.12508409 0.61794381
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83613218 0.35475371 0.53605781
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81770247 0.65943818 0.65243239
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83857181 0.85738677 0.54510257
0.96466642 0.38851810 0.65084373
0.53724064 0.22534245 0.65090484
0.56794015 0.51939565 0.70512620
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30034001 0.18490601 0.55099501
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35246281 0.43450257 0.59486572
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19570090 0.40597785 0.51366363
0.26463623 0.07163787 0.35630084
0.14952669 0.07073954 0.63674715
0.01130978 0.14607883 0.33613290
0.89641820 0.23246072 0.65900399
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38107590 0.68715646 0.56233186
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37390694 0.94312222 0.59164436
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18452085 0.86197146 0.51952742
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92381225 0.53878473 0.68028385
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78255703 0.20310694 0.55686674
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92139500 0.43028777 0.58606844
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70411528 0.43737687 0.51440891
0.75610681 0.09888873 0.35983687
0.66421678 0.10886964 0.65319631
0.50556279 0.18734401 0.33793061
0.38953238 0.15160303 0.66168078
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83548089 0.71989794 0.58620752
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88040439 0.97985830 0.59516397
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69037926 0.90668600 0.51919422
0.77352252 0.62341383 0.35978652
0.67071528 0.58257904 0.65401637
0.51748812 0.68283444 0.33422597
0.43008439 0.59792438 0.67338552
0.55046243 0.35139540 0.69527857
0.53795335 0.27116398 0.58283217
0.83504839 0.78314366 0.69969037
0.12086273 0.36828500 0.67333968
0.18193398 0.65004133 0.63166598
0.67435727 0.52726916 0.76273511
0.44047060 0.57833196 0.77154775
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61203184 0.22716764 0.56084672
0.07799883 0.01453387 0.61892242
0.77391147 0.86132701 0.69525738
0.14901450 0.27185603 0.67382650
0.12982824 0.60993053 0.66289186
0.77227332 0.52795971 0.75328189
0.50310656 0.62420723 0.79717804
0.38153262 0.64184674 0.74946242
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93695695 0.85398188 14.24386802
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33958446 3.36018210 12.55959448
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.26214771 5.75968777 14.43383394
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34688744 8.17208196 12.62372517
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89075535 1.21885940 14.47698984
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14753952 3.45683367 12.55859083
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96795453 6.42577665 15.28497725
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17131206 8.35465105 12.77048858
9.40001829 3.78584469 15.24775864
5.23504471 2.19580894 15.24919030
5.53419056 5.06115742 16.51947097
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92660917 1.80178333 12.90853478
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.43451041 4.23393208 13.93632373
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90697219 3.95597808 12.03394715
2.57870011 0.69806233 8.34730206
1.45703592 0.68930871 14.91750847
0.11020612 1.42343886 7.87481402
8.73498579 2.26517164 15.43893460
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71332551 6.69587244 13.17413087
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64346887 9.19008471 13.86085474
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79803021 8.39932574 12.17132215
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00192218 5.25009082 15.93747235
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62548612 1.97913902 13.04609579
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97836773 4.19286172 13.73022387
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.86112461 4.26194018 12.05140733
7.36774671 0.96360343 8.43014304
6.47234085 1.06086061 15.30287413
4.92636561 1.82553998 7.91693019
3.79572816 1.47726844 15.50164558
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.14119315 7.01491589 13.73348219
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.57894211 9.54805283 13.94331104
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72727643 8.83503852 12.16351604
7.53745096 6.07474385 8.42896346
6.53566432 5.67683659 15.32208623
5.04256984 6.65375729 7.83013907
4.19087992 5.82636649 15.77586048
5.36388207 3.42410922 16.28876385
5.24198959 2.64230859 13.65440557
8.13697873 7.63120243 16.39212209
1.17772512 3.58868689 15.77478655
1.77282292 6.33421073 14.79846845
6.57115303 5.13787942 17.86911408
4.29208648 5.63545168 18.07557379
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.96383410 2.21359418 13.13933749
0.76004556 0.14162268 14.49991640
7.54124102 8.39304601 16.28826742
1.45204497 2.64905215 15.78619162
1.26508792 5.94335826 15.53001837
7.52527836 5.14460836 17.64764707
4.90243131 6.08247500 18.67603202
3.71777594 6.25436003 17.55816575
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1345
Maximum index for augmentation-charges 1358 (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 : 2901
total energy-change (2. order) : 0.4227402E+04 (-0.2387656E+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 = 46181.16253359
-Hartree energ DENC = -76289.08268281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25559878
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01018864
eigenvalues EBANDS = -1938.00378618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.40176843 eV
energy without entropy = 4227.39157979 energy(sigma->0) = 4227.39837222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4655879E+04 (-0.4559548E+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 = 46181.16253359
-Hartree energ DENC = -76289.08268281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25559878
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02127849
eigenvalues EBANDS = -6593.89374326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.47709881 eV
energy without entropy = -428.49837730 energy(sigma->0) = -428.48419164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139934E+03 (-0.5117329E+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 = 46181.16253359
-Hartree energ DENC = -76289.08268281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25559878
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05861635
eigenvalues EBANDS = -7107.92451219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.47052988 eV
energy without entropy = -942.52914623 energy(sigma->0) = -942.49006866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232992E+02 (-0.1228260E+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 = 46181.16253359
-Hartree energ DENC = -76289.08268281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25559878
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06139538
eigenvalues EBANDS = -7120.25720659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.80044525 eV
energy without entropy = -954.86184062 energy(sigma->0) = -954.82091037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4061740E+00 (-0.4056378E+00)
number of electron 559.9999883 magnetization
augmentation part 51.8862296 magnetization
Broyden mixing:
rms(total) = 0.81112E+01 rms(broyden)= 0.81056E+01
rms(prec ) = 0.84233E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -76289.08268281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25559878
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06032241
eigenvalues EBANDS = -7120.66230766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20661929 eV
energy without entropy = -955.26694170 energy(sigma->0) = -955.22672676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079941E+03 (-0.4697395E+02)
number of electron 559.9999898 magnetization
augmentation part 42.2528697 magnetization
Broyden mixing:
rms(total) = 0.37474E+01 rms(broyden)= 0.37451E+01
rms(prec ) = 0.37812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -77607.82900827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.99551612
PAW double counting = 45830.88378343 -45434.20894890
entropy T*S EENTRO = 0.09694923
eigenvalues EBANDS = -5754.03055079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21255460 eV
energy without entropy = -847.30950383 energy(sigma->0) = -847.24487101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4744934E+00 (-0.1470087E+01)
number of electron 559.9999898 magnetization
augmentation part 41.5615922 magnetization
Broyden mixing:
rms(total) = 0.14677E+01 rms(broyden)= 0.14674E+01
rms(prec ) = 0.14980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.2752 1.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -77825.20814260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.13327115
PAW double counting = 65332.89166465 -64935.89104687
entropy T*S EENTRO = 0.07690737
eigenvalues EBANDS = -5547.62041950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73806121 eV
energy without entropy = -846.81496858 energy(sigma->0) = -846.76369700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.4026668E+00 (-0.1289238E+00)
number of electron 559.9999896 magnetization
augmentation part 41.7723965 magnetization
Broyden mixing:
rms(total) = 0.61787E+00 rms(broyden)= 0.61782E+00
rms(prec ) = 0.63662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
1.0576 1.0576 2.3255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -77934.54578630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02299215
PAW double counting = 75263.85527599 -74866.86827795
entropy T*S EENTRO = 0.03644070
eigenvalues EBANDS = -5441.71574355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33539437 eV
energy without entropy = -846.37183506 energy(sigma->0) = -846.34754127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.8305048E-01 (-0.6801742E-01)
number of electron 559.9999897 magnetization
augmentation part 41.7272100 magnetization
Broyden mixing:
rms(total) = 0.12293E+00 rms(broyden)= 0.12286E+00
rms(prec ) = 0.13705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
2.4589 1.2634 0.9766 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78057.92518646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.22583845
PAW double counting = 82517.55414514 -82121.07064162
entropy T*S EENTRO = 0.02671033
eigenvalues EBANDS = -5322.94291430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25234389 eV
energy without entropy = -846.27905421 energy(sigma->0) = -846.26124733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1920364E-01 (-0.1586633E-01)
number of electron 559.9999897 magnetization
augmentation part 41.6675522 magnetization
Broyden mixing:
rms(total) = 0.91150E-01 rms(broyden)= 0.90949E-01
rms(prec ) = 0.10331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
2.4877 1.4118 0.8946 0.8946 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78097.34628946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38528987
PAW double counting = 82782.64368192 -82386.21430400
entropy T*S EENTRO = 0.06471684
eigenvalues EBANDS = -5284.64593999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23314024 eV
energy without entropy = -846.29785708 energy(sigma->0) = -846.25471252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1281819E-01 (-0.3801597E-02)
number of electron 559.9999896 magnetization
augmentation part 41.6849769 magnetization
Broyden mixing:
rms(total) = 0.73085E-01 rms(broyden)= 0.72756E-01
rms(prec ) = 0.85803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
2.5355 1.5165 1.0214 0.8153 0.8153 0.6541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78110.65214338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49987208
PAW double counting = 82611.68360995 -82215.17721464
entropy T*S EENTRO = 0.08008732
eigenvalues EBANDS = -5271.53423797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22032205 eV
energy without entropy = -846.30040937 energy(sigma->0) = -846.24701783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) : 0.1166639E-01 (-0.2368353E-02)
number of electron 559.9999896 magnetization
augmentation part 41.6762742 magnetization
Broyden mixing:
rms(total) = 0.65800E-01 rms(broyden)= 0.65455E-01
rms(prec ) = 0.84642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
2.4990 1.7032 0.9822 0.9822 0.8582 0.8582 0.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78120.13441431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65820466
PAW double counting = 82546.01929585 -82149.49653045
entropy T*S EENTRO = 0.10614209
eigenvalues EBANDS = -5262.24105809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20865566 eV
energy without entropy = -846.31479775 energy(sigma->0) = -846.24403636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.1270025E-01 (-0.4190992E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6738764 magnetization
Broyden mixing:
rms(total) = 0.51505E-01 rms(broyden)= 0.51478E-01
rms(prec ) = 0.70588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
2.5205 1.6294 0.9235 0.9235 0.9817 0.7896 0.7896 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78123.32726799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68038587
PAW double counting = 82459.17298554 -82062.63770603
entropy T*S EENTRO = 0.11973489
eigenvalues EBANDS = -5259.08379228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19595542 eV
energy without entropy = -846.31569030 energy(sigma->0) = -846.23586705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.6190289E-02 (-0.2455530E-02)
number of electron 559.9999897 magnetization
augmentation part 41.6776317 magnetization
Broyden mixing:
rms(total) = 0.46906E-01 rms(broyden)= 0.46543E-01
rms(prec ) = 0.57527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
2.5474 1.7063 1.1327 1.1327 1.0435 0.9232 0.5065 0.5065 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78126.23972389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69144949
PAW double counting = 82445.35001829 -82048.79520645
entropy T*S EENTRO = 0.12288635
eigenvalues EBANDS = -5256.19889351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18976513 eV
energy without entropy = -846.31265148 energy(sigma->0) = -846.23072724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.2066283E-02 (-0.9905153E-03)
number of electron 559.9999897 magnetization
augmentation part 41.6783557 magnetization
Broyden mixing:
rms(total) = 0.59095E-01 rms(broyden)= 0.58902E-01
rms(prec ) = 0.73690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
2.5497 1.7575 1.1377 1.1377 1.0606 0.8783 0.6306 0.6306 0.4902 0.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78139.25767058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79674723
PAW double counting = 82323.22498157 -81926.64126885
entropy T*S EENTRO = 0.12704646
eigenvalues EBANDS = -5243.31723925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18769884 eV
energy without entropy = -846.31474531 energy(sigma->0) = -846.23004767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.1729953E-03 (-0.4613580E-02)
number of electron 559.9999896 magnetization
augmentation part 41.6771894 magnetization
Broyden mixing:
rms(total) = 0.40214E-01 rms(broyden)= 0.39464E-01
rms(prec ) = 0.56676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
2.6020 2.5135 1.0613 1.0613 1.0454 1.0454 0.6101 0.6101 0.6725 0.4949
0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78145.85073725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83694960
PAW double counting = 82269.99520910 -81873.40375584
entropy T*S EENTRO = 0.12483025
eigenvalues EBANDS = -5236.76972629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18752585 eV
energy without entropy = -846.31235610 energy(sigma->0) = -846.22913593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.2841567E-02 (-0.8055675E-03)
number of electron 559.9999895 magnetization
augmentation part 41.6776516 magnetization
Broyden mixing:
rms(total) = 0.35324E-01 rms(broyden)= 0.35251E-01
rms(prec ) = 0.45026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
2.7276 2.4747 1.1035 1.1035 1.0599 1.0599 0.8073 0.5745 0.5745 0.5068
0.3846 0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78160.83414010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92168704
PAW double counting = 82134.93310376 -81738.30695028
entropy T*S EENTRO = 0.13067406
eigenvalues EBANDS = -5221.90876335
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18468428 eV
energy without entropy = -846.31535834 energy(sigma->0) = -846.22824230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.5521568E-03 (-0.5974694E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6772681 magnetization
Broyden mixing:
rms(total) = 0.27517E-01 rms(broyden)= 0.27431E-01
rms(prec ) = 0.35282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
2.8781 2.5056 1.1746 1.1746 1.0842 1.0842 0.5578 0.5578 0.7835 0.5551
0.5551 0.3542 0.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78164.92633159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93133656
PAW double counting = 82135.45845034 -81738.82238668
entropy T*S EENTRO = 0.13195954
eigenvalues EBANDS = -5217.83686488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18413213 eV
energy without entropy = -846.31609167 energy(sigma->0) = -846.22811864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1342852E-03 (-0.2017951E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6781835 magnetization
Broyden mixing:
rms(total) = 0.14100E-01 rms(broyden)= 0.13971E-01
rms(prec ) = 0.18445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0688
2.9361 2.5379 1.3590 1.3590 1.1002 1.1002 0.7873 0.7749 0.7749 0.5706
0.5706 0.4755 0.3445 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78170.58370415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94416993
PAW double counting = 82125.11012477 -81728.46438114
entropy T*S EENTRO = 0.13446442
eigenvalues EBANDS = -5212.20464482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18426641 eV
energy without entropy = -846.31873083 energy(sigma->0) = -846.22908788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2305508E-02 (-0.1591377E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6791187 magnetization
Broyden mixing:
rms(total) = 0.71987E-02 rms(broyden)= 0.71444E-02
rms(prec ) = 0.10721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1451
3.5376 2.5977 2.0933 1.1307 1.1307 0.5724 0.5724 0.9713 0.9713 0.8650
0.8650 0.7644 0.4872 0.3447 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78177.44793679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95133604
PAW double counting = 82145.79607158 -81749.14613293
entropy T*S EENTRO = 0.13610242
eigenvalues EBANDS = -5205.35571682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18657192 eV
energy without entropy = -846.32267434 energy(sigma->0) = -846.23193939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.3794923E-02 (-0.1430768E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6787521 magnetization
Broyden mixing:
rms(total) = 0.85397E-02 rms(broyden)= 0.84947E-02
rms(prec ) = 0.10197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
3.9418 2.7162 2.3915 1.2740 1.2740 0.5719 0.5719 1.0490 1.0490 0.8699
0.8699 0.6899 0.6899 0.4886 0.3447 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78186.50103301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97355161
PAW double counting = 82177.28930781 -81780.64091755
entropy T*S EENTRO = 0.13848013
eigenvalues EBANDS = -5196.32946040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19036684 eV
energy without entropy = -846.32884697 energy(sigma->0) = -846.23652689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1985613E-02 (-0.1204238E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6778220 magnetization
Broyden mixing:
rms(total) = 0.12200E-01 rms(broyden)= 0.12152E-01
rms(prec ) = 0.15824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
3.9400 2.7664 2.4008 1.3615 1.3615 0.5723 0.5723 1.0552 1.0552 0.8733
0.8733 0.7511 0.6508 0.4943 0.3447 0.3852 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78189.64344063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98298380
PAW double counting = 82189.23912394 -81792.59643980
entropy T*S EENTRO = 0.13937945
eigenvalues EBANDS = -5193.19366380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19235246 eV
energy without entropy = -846.33173191 energy(sigma->0) = -846.23881227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5335827E-03 (-0.4507987E-04)
number of electron 559.9999896 magnetization
augmentation part 41.6773896 magnetization
Broyden mixing:
rms(total) = 0.11539E-01 rms(broyden)= 0.11532E-01
rms(prec ) = 0.14959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
4.1265 2.7431 2.3723 1.2946 1.2946 1.0553 1.0553 0.9237 0.8807 0.8807
0.5725 0.5725 0.5169 0.5169 0.5548 0.5059 0.3447 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78190.48999632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98724356
PAW double counting = 82189.42847650 -81792.78845541
entropy T*S EENTRO = 0.13909864
eigenvalues EBANDS = -5192.34895758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19288604 eV
energy without entropy = -846.33198467 energy(sigma->0) = -846.23925225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.2225170E-03 (-0.1549728E-04)
number of electron 559.9999896 magnetization
augmentation part 41.6772000 magnetization
Broyden mixing:
rms(total) = 0.57395E-02 rms(broyden)= 0.57089E-02
rms(prec ) = 0.71900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
4.6887 2.7114 2.3902 1.3607 1.3607 0.5720 0.5720 1.0165 1.0165 1.0331
1.0331 0.8395 0.8395 0.9100 0.6105 0.5637 0.4847 0.3447 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78191.27211276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98899138
PAW double counting = 82190.94864993 -81794.30889735
entropy T*S EENTRO = 0.13886071
eigenvalues EBANDS = -5191.56830505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19310855 eV
energy without entropy = -846.33196927 energy(sigma->0) = -846.23939546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.9840070E-03 (-0.1957209E-04)
number of electron 559.9999896 magnetization
augmentation part 41.6776205 magnetization
Broyden mixing:
rms(total) = 0.42254E-02 rms(broyden)= 0.42184E-02
rms(prec ) = 0.56156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
5.8753 2.6471 2.3252 1.9736 1.1397 1.1397 1.3172 0.5721 0.5721 1.1307
0.9457 0.9457 0.8951 0.7221 0.7221 0.5804 0.5804 0.4800 0.3447 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78193.10931920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98911331
PAW double counting = 82196.07187852 -81799.43152585
entropy T*S EENTRO = 0.13899906
eigenvalues EBANDS = -5189.73294299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19409256 eV
energy without entropy = -846.33309162 energy(sigma->0) = -846.24042558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.6541514E-03 (-0.9908984E-05)
number of electron 559.9999896 magnetization
augmentation part 41.6775167 magnetization
Broyden mixing:
rms(total) = 0.14951E-02 rms(broyden)= 0.14425E-02
rms(prec ) = 0.18060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
6.4543 2.6090 2.6090 1.6870 1.6870 1.1954 1.1954 0.5721 0.5721 1.0533
1.0533 0.9497 0.9497 0.7204 0.7204 0.7846 0.6141 0.5540 0.4799 0.3447
0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78194.27453877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99083088
PAW double counting = 82198.42524434 -81801.78631792
entropy T*S EENTRO = 0.13871256
eigenvalues EBANDS = -5188.56838240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19474671 eV
energy without entropy = -846.33345928 energy(sigma->0) = -846.24098423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.1937138E-03 (-0.4971649E-05)
number of electron 559.9999896 magnetization
augmentation part 41.6775210 magnetization
Broyden mixing:
rms(total) = 0.14526E-02 rms(broyden)= 0.14427E-02
rms(prec ) = 0.16416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
6.5825 2.5647 2.5647 1.7576 1.7576 1.2245 1.2245 0.5721 0.5721 1.0384
1.0384 0.9726 0.9726 0.7125 0.7125 0.7603 0.7603 0.5689 0.5689 0.4814
0.3447 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78194.61652803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99130434
PAW double counting = 82200.03323386 -81803.39410806
entropy T*S EENTRO = 0.13871076
eigenvalues EBANDS = -5188.22725788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19494043 eV
energy without entropy = -846.33365119 energy(sigma->0) = -846.24117735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1051696E-03 (-0.7168852E-06)
number of electron 559.9999896 magnetization
augmentation part 41.6775078 magnetization
Broyden mixing:
rms(total) = 0.12090E-02 rms(broyden)= 0.12081E-02
rms(prec ) = 0.14244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
7.1206 2.9159 2.6180 2.0277 2.0277 1.0942 1.0942 1.1265 1.1265 0.5721
0.5721 1.0700 1.0700 0.8941 0.8941 0.6988 0.6988 0.7021 0.6159 0.5605
0.4807 0.3447 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78194.66318897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99114124
PAW double counting = 82198.89896522 -81802.25940825
entropy T*S EENTRO = 0.13869303
eigenvalues EBANDS = -5188.18095245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19504560 eV
energy without entropy = -846.33373863 energy(sigma->0) = -846.24127661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1414680E-03 (-0.1108516E-05)
number of electron 559.9999896 magnetization
augmentation part 41.6775757 magnetization
Broyden mixing:
rms(total) = 0.65786E-03 rms(broyden)= 0.65260E-03
rms(prec ) = 0.82254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
7.2648 3.0606 2.4648 2.2885 2.2885 1.2425 1.2425 0.5721 0.5721 1.0690
1.0690 1.1078 1.1078 0.9202 0.9202 0.7033 0.7033 0.8075 0.8075 0.5807
0.5807 0.4808 0.3447 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78194.83718198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99017608
PAW double counting = 82200.61873934 -81803.97892617
entropy T*S EENTRO = 0.13869297
eigenvalues EBANDS = -5188.00639189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19518706 eV
energy without entropy = -846.33388003 energy(sigma->0) = -846.24141805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4149598E-04 (-0.8706153E-06)
number of electron 559.9999896 magnetization
augmentation part 41.6775133 magnetization
Broyden mixing:
rms(total) = 0.63008E-03 rms(broyden)= 0.62367E-03
rms(prec ) = 0.75721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
7.3972 3.3991 2.4009 2.3121 2.3121 1.3054 1.3054 1.3266 1.0200 1.0200
0.5721 0.5721 1.0366 1.0366 0.9671 0.7050 0.7050 0.8162 0.8162 0.5942
0.5942 0.5849 0.4811 0.3447 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78194.92510626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99106680
PAW double counting = 82199.56937273 -81802.92972899
entropy T*S EENTRO = 0.13872020
eigenvalues EBANDS = -5187.91925762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19522856 eV
energy without entropy = -846.33394876 energy(sigma->0) = -846.24146863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1761392E-04 (-0.2623466E-06)
number of electron 559.9999896 magnetization
augmentation part 41.6774882 magnetization
Broyden mixing:
rms(total) = 0.42284E-03 rms(broyden)= 0.42245E-03
rms(prec ) = 0.46919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
7.6678 3.7055 2.5244 2.3201 2.3201 1.2712 1.2712 1.1845 1.1845 0.5721
0.5721 1.1297 1.1297 1.0324 1.0324 0.7086 0.7086 0.7976 0.7976 0.8045
0.8045 0.5962 0.5744 0.4809 0.3447 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78194.93104098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99120075
PAW double counting = 82199.23359674 -81802.59404570
entropy T*S EENTRO = 0.13867722
eigenvalues EBANDS = -5187.91333879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19524617 eV
energy without entropy = -846.33392339 energy(sigma->0) = -846.24147191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6772796E-05 (-0.8140796E-07)
number of electron 559.9999896 magnetization
augmentation part 41.6774882 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.16253359
-Hartree energ DENC = -78194.93286208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99122599
PAW double counting = 82199.23329263 -81802.59367742
entropy T*S EENTRO = 0.13866794
eigenvalues EBANDS = -5187.91160460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19525295 eV
energy without entropy = -846.33392089 energy(sigma->0) = -846.24147559
--------------------------------------------------------------------------------------------------------
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 -90.0766 2 -90.0774 3 -90.1089 4 -89.8409 5 -89.8724
6 -90.0430 7 -90.2283 8 -89.9606 9 -90.0077 10 -89.8229
11 -89.8420 12 -90.2343 13 -90.0402 14 -90.1306 15 -90.2151
16 -90.0343 17 -91.0355 18 -89.8445 19 -90.1888 20 -90.0021
21 -90.2955 22 -89.9814 23 -89.9238 24 -90.4521 25 -89.8456
26 -90.3492 27 -90.0131 28 -91.0680 29 -90.6354 30 -90.4692
31 -90.5465 32 -75.3910 33 -76.1109 34 -75.9394 35 -75.9810
36 -76.3906 37 -75.8992 38 -75.9230 39 -75.6802 40 -75.9127
41 -76.0826 42 -75.9337 43 -75.5829 44 -75.9502 45 -76.1716
46 -75.9253 47 -76.5777 48 -75.3684 49 -75.8188 50 -75.8839
51 -75.9847 52 -76.3798 53 -75.9882 54 -75.9517 55 -76.0963
56 -75.9170 57 -76.1200 58 -75.9294 59 -76.2012 60 -75.8656
61 -75.8099 62 -76.4260 63 -75.3787 64 -76.2810 65 -75.8928
66 -76.7580 67 -76.4218 68 -76.1991 69 -75.8700 70 -76.4574
71 -75.9254 72 -76.1881 73 -75.9205 74 -76.3400 75 -76.0026
76 -76.5639 77 -76.0468 78 -76.1619 79 -75.3727 80 -75.8582
81 -75.8561 82 -76.3076 83 -76.4257 84 -75.9848 85 -75.9203
86 -76.7707 87 -75.9327 88 -76.3435 89 -75.9307 90 -76.2906
91 -75.8919 92 -75.7806 93 -75.9204 94 -75.7914 95 -76.1605
96 -76.3741 97 -76.1892 98 -76.2492 99 -75.8698 100 -75.5035
101 -77.7099 102 -38.8741 103 -40.6234 104 -38.8846 105 -40.6076
106 -38.8561 107 -40.6476 108 -38.8705 109 -40.6539 110 -40.2843
111 -40.1477 112 -40.4855 113 -40.1272 114 -40.0163 115 -39.7056
116 -41.2648 117 -40.9019
E-fermi : -2.2224 XC(G=0): -6.1293 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4808 2.00000
2 -22.2347 2.00000
3 -21.6757 2.00000
4 -21.6368 2.00000
5 -21.5055 2.00000
6 -21.4568 2.00000
7 -21.3850 2.00000
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196 -4.3406 2.00000
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198 -4.3187 2.00000
199 -4.2588 2.00000
200 -4.2562 2.00000
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202 -4.2121 2.00000
203 -4.1783 2.00000
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206 -4.1082 2.00000
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219 -3.7923 2.00000
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226 -3.6384 2.00000
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231 -3.5512 2.00000
232 -3.5281 2.00000
233 -3.5135 2.00000
234 -3.5090 2.00000
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236 -3.4580 2.00000
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238 -3.3629 2.00000
239 -3.3593 2.00000
240 -3.3532 2.00000
241 -3.3150 2.00000
242 -3.3098 2.00000
243 -3.2866 2.00000
244 -3.2669 2.00000
245 -3.2175 2.00000
246 -3.2156 2.00000
247 -3.1973 2.00000
248 -3.1652 2.00000
249 -3.1346 2.00000
250 -3.1148 2.00000
251 -3.0989 2.00000
252 -3.0794 2.00000
253 -3.0721 2.00000
254 -3.0641 2.00000
255 -3.0169 2.00000
256 -2.9922 2.00000
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soft charge-density along one line, spin component 1
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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 57758.96659 57491.02630-69069.01868 2.24317 342.77604 -131.57879
Hartree 67784.68472 67290.97179-56880.50258 53.88426 370.62338 -73.48240
E(xc) -2610.72354 -2609.33804 -2610.83592 0.67425 -0.18161 -0.48761
Local ************************118038.21868 -41.01639 -728.60015 173.51879
n-local -801.97983 -796.91910 -782.74592 -9.87975 -3.63226 1.33686
augment 335.54863 331.54763 330.44463 0.24071 1.29771 1.81854
Kinetic 10534.30661 10467.48825 10449.11509 2.64820 18.29837 28.27663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1338079 -25.7222840 -41.7275051 8.7944563 0.5814877 -0.5979745
in kB -13.0607235 -18.5262599 -30.0538866 6.3341336 0.4188117 -0.4306861
external PRESSURE = -20.5469567 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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.109E+03 -.838E+02 0.826E+02 0.327E-12 0.426E-13 -.318E-11 0.109E+03 0.839E+02 -.824E+02 0.521E-02 -.827E-02 -.213E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.010652 0.091137 -0.007826
3.61639 1.20186 7.19583 -0.070257 -0.049194 -0.018088
2.93696 0.85398 14.24387 -0.123859 -0.026130 0.237664
0.95336 3.86737 3.50655 -0.036690 0.006608 0.086006
0.88511 3.71588 10.83686 -0.144785 0.424661 -0.740281
3.39957 3.60760 5.35624 0.012414 0.017077 0.040794
3.33958 3.36018 12.55959 0.076851 0.212282 -0.019885
1.23036 6.14443 8.94875 -0.082513 -0.177472 0.111565
3.67381 6.07690 7.18436 -0.012450 0.006918 0.113526
3.26215 5.75969 14.43383 0.055931 -0.074339 0.168491
1.08088 8.72505 3.43409 0.000846 -0.006540 0.087027
0.83505 8.52989 10.86021 0.314402 -0.209248 -0.143992
3.47900 8.48857 5.35309 -0.000992 -0.055894 0.069675
3.34689 8.17208 12.62373 0.097531 -0.040308 0.041172
6.06295 1.68164 9.06016 0.065381 -0.073888 -0.259603
8.44711 0.95776 7.22042 0.081178 -0.010256 -0.065897
7.89076 1.21886 14.47699 0.045072 0.073536 0.018801
5.78885 3.58967 3.47989 0.012540 0.014083 0.059161
5.82152 4.13223 10.79981 -0.188209 0.908593 -0.234959
8.22723 3.38064 5.37634 0.035056 0.029247 0.081528
8.14754 3.45683 12.55859 0.074401 0.001666 0.065315
6.13485 6.60862 9.02305 -0.030070 -0.091755 0.070515
8.50944 5.88563 7.14719 0.050689 0.035193 0.082272
7.96795 6.42578 15.28498 0.075975 -0.032410 -0.187558
5.86005 8.46696 3.45793 0.008381 0.019739 0.082108
5.72428 9.00627 10.85230 0.326838 -0.680370 0.449028
8.32562 8.27961 5.30484 0.008145 -0.026040 0.090088
8.17131 8.35465 12.77049 -0.029545 -0.114669 0.008257
9.40002 3.78584 15.24776 -0.011264 0.018562 0.104664
5.23504 2.19581 15.24919 -0.075345 -0.031117 0.104036
5.53419 5.06116 16.51947 0.046485 0.044552 0.072686
0.67119 0.16173 2.42132 -0.004640 -0.013420 -0.035749
0.76780 0.29346 10.27278 -0.097222 -0.029541 0.012991
2.91128 2.35946 6.28834 0.001023 0.026413 -0.003808
2.92661 1.80178 12.90853 -0.003186 -0.170712 -0.030631
1.47831 2.63152 2.52086 0.014805 0.003502 -0.044787
1.49556 2.70844 9.72226 -0.034606 -0.149367 -0.063603
4.04844 4.78404 6.27610 0.015820 -0.106448 -0.057262
3.43451 4.23393 13.93632 0.059609 0.024583 0.009469
4.50654 3.02370 4.31286 0.054424 -0.025891 -0.038432
4.34341 3.66693 11.26079 -0.482238 -0.703733 1.205263
2.14386 4.25717 4.55451 -0.069041 0.018504 -0.044612
1.90697 3.95598 12.03395 -0.026422 -0.009915 -0.031292
2.57870 0.69806 8.34730 0.031789 -0.004246 -0.015298
1.45704 0.68931 14.91751 -0.069071 -0.024511 -0.114610
0.11021 1.42344 7.87481 -0.024313 0.019626 -0.012694
8.73499 2.26517 15.43893 -0.037920 -0.015763 -0.022559
0.46855 5.08377 2.57039 0.014926 -0.003365 -0.020725
0.66453 5.14960 10.10374 -0.267384 0.132635 -0.379960
2.97805 7.24526 6.28421 -0.019725 0.084795 -0.062368
3.71333 6.69587 13.17413 0.035661 0.005424 -0.059829
1.58928 7.44464 2.49881 0.010908 -0.013567 -0.038280
1.37728 7.59736 9.65529 -0.047612 0.133942 0.047813
4.08337 9.68223 6.28579 0.018617 -0.049656 -0.024584
3.64347 9.19008 13.86085 0.027809 -0.049154 -0.071556
4.61780 7.90053 4.34818 0.050675 0.008845 -0.033856
4.25961 8.49336 11.33067 0.258160 0.145231 -0.272400
2.24916 9.12422 4.50229 -0.062639 0.025775 -0.043962
1.79803 8.39933 12.17132 -0.023505 0.037304 0.046253
2.67365 5.63953 8.39714 0.049515 0.021764 -0.059861
0.25361 6.27231 7.66067 -0.001823 0.050585 -0.063726
9.00192 5.25009 15.93747 -0.085341 0.140930 -0.041971
5.41072 9.63904 2.44869 0.023271 -0.015129 -0.030215
5.58200 0.79556 10.34351 0.072513 -0.051731 0.274835
7.93904 1.91280 6.00913 -0.027312 0.049788 -0.009380
7.62549 1.97914 13.04610 -0.031467 -0.013916 0.036116
6.31234 2.32119 2.53686 -0.010797 -0.006926 -0.034048
6.39338 3.17739 9.61049 0.073490 -0.047255 0.226603
8.53974 4.34863 6.64330 -0.021915 -0.113425 -0.087793
8.97837 4.19286 13.73022 -0.024249 0.003055 -0.119015
9.47558 3.22251 4.35528 0.089695 -0.021476 -0.074325
9.19630 3.19497 11.41241 1.031812 -0.332497 -1.656524
6.95325 3.96298 4.55802 -0.068187 0.016351 -0.047027
6.86112 4.26194 12.05141 -0.106695 0.032794 -0.053956
7.36775 0.96360 8.43014 -0.111316 0.030677 0.091590
6.47234 1.06086 15.30287 -0.029576 0.014262 -0.057449
4.92637 1.82554 7.91693 0.059077 0.018298 0.078381
3.79573 1.47727 15.50165 0.038443 0.004168 -0.064848
5.37401 4.77851 2.47698 0.011896 0.008900 -0.045716
5.70209 5.65574 10.26315 -0.215315 0.031877 -0.318923
8.02405 6.79255 5.89061 -0.026261 0.080353 -0.063487
8.14119 7.01492 13.73348 0.133534 0.032962 0.081670
6.35244 7.18407 2.51896 0.015568 0.003513 -0.034046
6.29235 8.10836 9.62738 -0.022024 0.142410 -0.030204
8.64195 9.21814 6.59683 0.001666 -0.053159 -0.038953
8.57894 9.54805 13.94331 0.017510 0.091204 -0.015172
9.57290 8.14634 4.28435 0.097361 -0.006877 -0.070653
9.10077 8.08767 11.38626 -0.867483 0.467990 1.920188
7.05564 8.87635 4.48975 -0.084560 0.048686 -0.069759
6.72728 8.83504 12.16352 0.063868 0.038983 0.065318
7.53745 6.07474 8.42896 -0.031568 -0.007014 -0.001107
6.53566 5.67684 15.32209 0.050458 -0.141377 -0.105682
5.04257 6.65376 7.83014 -0.016419 0.023734 -0.064840
4.19088 5.82637 15.77586 -0.024180 0.110490 0.148234
5.36388 3.42411 16.28876 0.122507 0.063054 -0.104504
5.24199 2.64231 13.65441 0.071674 -0.015000 -0.044418
8.13698 7.63120 16.39212 -0.024585 -0.082864 -0.110794
1.17773 3.58869 15.77479 0.053804 -0.012750 0.000265
1.77282 6.33421 14.79847 -0.019503 0.052820 0.012991
6.57115 5.13788 17.86911 -0.085434 0.221165 -0.469173
4.29209 5.63545 18.07557 -0.597688 -0.566282 -0.418330
0.97890 1.10553 2.51757 -0.000933 -0.006831 0.006356
1.91994 2.91559 1.70414 0.005784 -0.010302 0.022209
0.90863 5.97807 2.57133 -0.003636 -0.013619 0.011915
2.02044 7.69333 1.66475 -0.000586 -0.009961 0.039852
5.74587 0.83143 2.53578 0.000978 -0.017186 -0.011562
6.68857 2.58671 1.68167 0.000217 -0.004069 0.025991
5.74850 5.70069 2.54215 0.005448 -0.011138 0.007990
6.74205 7.43679 1.66582 0.007723 -0.014612 0.033301
5.96383 2.21359 13.13934 -0.005494 0.063127 -0.012820
0.76005 0.14162 14.49992 0.098104 0.068624 0.037224
7.54124 8.39305 16.28827 0.070804 -0.002456 0.005898
1.45204 2.64905 15.78619 0.073154 -0.035378 0.010016
1.26509 5.94336 15.53002 0.037688 -0.052668 0.074517
7.52528 5.14461 17.64765 -0.273888 -0.000422 0.046603
4.90243 6.08247 18.67603 0.277384 0.346642 0.412711
3.71778 6.25436 17.55817 0.267102 -0.114400 0.394288
-----------------------------------------------------------------------------------
total drift: 0.060203 0.032819 0.043265
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1952529473 eV
energy without entropy= -846.3339208872 energy(sigma->0) = -846.24147559
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.532 2.157
6 0.619 0.975 0.509 2.103
7 0.606 0.932 0.478 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.983 0.507 2.116
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 0.624 0.990 0.520 2.135
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.039
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.520 2.118
21 0.636 1.030 0.556 2.222
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.938 0.461 2.019
25 0.629 0.982 0.501 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.980 0.518 2.116
28 0.599 0.890 0.430 1.919
29 0.625 0.961 0.478 2.064
30 0.624 0.965 0.485 2.074
31 0.591 0.875 0.429 1.895
32 1.238 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 2.978 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.005 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.239 3.007 0.006 4.252
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.216
46 1.230 3.006 0.005 4.240
47 1.237 2.961 0.006 4.203
48 1.238 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.228
51 1.236 2.991 0.006 4.233
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 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.944 0.006 4.191
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 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.005 0.005 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.007 4.220
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 1.230 2.966 0.005 4.200
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 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.239 2.954 0.006 4.198
89 1.233 2.994 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.242 2.974 0.006 4.222
93 1.230 3.008 0.005 4.243
94 1.238 2.970 0.005 4.213
95 1.230 2.987 0.005 4.222
96 1.245 2.980 0.010 4.236
97 1.245 2.949 0.011 4.205
98 1.246 2.959 0.011 4.215
99 1.243 2.961 0.010 4.214
100 1.245 2.941 0.010 4.196
101 1.249 2.962 0.015 4.226
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.152 0.006 0.000 0.158
116 0.154 0.006 0.000 0.160
117 0.145 0.005 0.000 0.151
--------------------------------------------------
tot 108.10 239.21 16.07 363.37
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1094.300
User time (sec): 862.906
System time (sec): 231.394
Elapsed time (sec): 1095.007
Maximum memory used (kb): 948364.
Average memory used (kb): N/A
Minor page faults: 341055
Major page faults: 0
Voluntary context switches: 26761