./iterations/neb0_image05_iter44_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 10:20:57
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 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.63 35 1.64
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 0.347 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 0.332 0.590 0.617- 39 1.61 99 1.64 94 1.64 51 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 0.344 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 0.812 0.123 0.617- 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 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 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 0.815 0.657 0.652- 92 1.62 97 1.65 82 1.66 62 1.69
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 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.222 0.650- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.568 0.515 0.707- 95 1.65 100 1.67 92 1.68 94 1.76 101 2.08
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 0.302 0.187 0.553- 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 0.357 0.436 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 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 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 0.689 0.564- 14 1.62 10 1.64
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 0.375 0.945 0.591- 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 0.863 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 0.922 0.538 0.679- 29 1.66 24 1.69
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 0.784 0.201 0.556- 17 1.64 21 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 0.429 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 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.105 0.652- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.62 3 1.63
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 0.718 0.586- 28 1.65 24 1.66
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 0.884 0.979 0.594- 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 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.666 0.584 0.655- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.423 0.593 0.677- 10 1.64 31 1.76
95 0.549 0.350 0.693- 30 1.61 31 1.65
96 0.541 0.270 0.583- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.177 0.647 0.630- 114 0.98 10 1.64
100 0.667 0.507 0.765- 115 0.96 31 1.67
101 0.443 0.593 0.771- 116 1.01 117 1.05 31 2.08
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 0.614 0.227 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.120 0.613 0.661- 99 0.98
115 0.763 0.530 0.762- 100 0.96
116 0.500 0.630 0.804- 101 1.01
117 0.410 0.651 0.736- 101 1.05
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
0.302942080 0.088168240 0.608975570
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343287490 0.346759980 0.536390760
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332121890 0.590142680 0.617489070
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343908630 0.839214540 0.539228890
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811906420 0.123134860 0.617178640
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835765980 0.353433630 0.536067230
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815284010 0.656878060 0.651632050
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838745750 0.856195630 0.544978630
0.964368920 0.387041760 0.650851740
0.539507610 0.221690290 0.650271710
0.567966110 0.515187470 0.706764850
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301999770 0.187116490 0.552517510
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357484930 0.435678450 0.594847650
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196053330 0.406840930 0.513581500
0.264636230 0.071637870 0.356300840
0.151124330 0.071652460 0.636897070
0.011309780 0.146078830 0.336132900
0.895929150 0.231375570 0.658497360
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381475040 0.689152040 0.564461550
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374577110 0.944719510 0.591477270
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185066030 0.862995400 0.519513500
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922030730 0.537677060 0.679175040
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783815010 0.200704240 0.556146040
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920764960 0.429214350 0.585896170
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703782540 0.436359640 0.514360370
0.756106810 0.098888730 0.359836870
0.666444370 0.105072900 0.652183400
0.505562790 0.187344010 0.337930610
0.392750700 0.148127060 0.662343150
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834506750 0.718192720 0.585793970
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.884162440 0.979268810 0.594162550
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691087540 0.906930370 0.519192610
0.773522520 0.623413830 0.359786520
0.665920620 0.584355710 0.655194140
0.517488120 0.682834440 0.334225970
0.422866910 0.593413370 0.676501850
0.549143730 0.350035790 0.693233350
0.540880570 0.270481890 0.582627430
0.830468830 0.780127030 0.699404370
0.120861400 0.366270920 0.672994700
0.177265360 0.647352030 0.630162230
0.666859710 0.506894730 0.764929080
0.443420570 0.593154080 0.771452570
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
0.614306770 0.226812830 0.560291060
0.080868570 0.014775340 0.619001080
0.768858470 0.858064120 0.694909610
0.148405500 0.269653990 0.674400150
0.119597230 0.613249590 0.661117720
0.762541550 0.530200820 0.762021470
0.499629660 0.630187760 0.804098120
0.410343350 0.650638720 0.736250080
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
0.30294208 0.08816824 0.60897557
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34328749 0.34675998 0.53639076
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33212189 0.59014268 0.61748907
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34390863 0.83921454 0.53922889
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81190642 0.12313486 0.61717864
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83576598 0.35343363 0.53606723
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81528401 0.65687806 0.65163205
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83874575 0.85619563 0.54497863
0.96436892 0.38704176 0.65085174
0.53950761 0.22169029 0.65027171
0.56796611 0.51518747 0.70676485
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30199977 0.18711649 0.55251751
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35748493 0.43567845 0.59484765
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19605333 0.40684093 0.51358150
0.26463623 0.07163787 0.35630084
0.15112433 0.07165246 0.63689707
0.01130978 0.14607883 0.33613290
0.89592915 0.23137557 0.65849736
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38147504 0.68915204 0.56446155
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37457711 0.94471951 0.59147727
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18506603 0.86299540 0.51951350
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92203073 0.53767706 0.67917504
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78381501 0.20070424 0.55614604
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92076496 0.42921435 0.58589617
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70378254 0.43635964 0.51436037
0.75610681 0.09888873 0.35983687
0.66644437 0.10507290 0.65218340
0.50556279 0.18734401 0.33793061
0.39275070 0.14812706 0.66234315
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83450675 0.71819272 0.58579397
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88416244 0.97926881 0.59416255
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69108754 0.90693037 0.51919261
0.77352252 0.62341383 0.35978652
0.66592062 0.58435571 0.65519414
0.51748812 0.68283444 0.33422597
0.42286691 0.59341337 0.67650185
0.54914373 0.35003579 0.69323335
0.54088057 0.27048189 0.58262743
0.83046883 0.78012703 0.69940437
0.12086140 0.36627092 0.67299470
0.17726536 0.64735203 0.63016223
0.66685971 0.50689473 0.76492908
0.44342057 0.59315408 0.77145257
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
0.61430677 0.22681283 0.56029106
0.08086857 0.01477534 0.61900108
0.76885847 0.85806412 0.69490961
0.14840550 0.26965399 0.67440015
0.11959723 0.61324959 0.66111772
0.76254155 0.53020082 0.76202147
0.49962966 0.63018776 0.80409812
0.41034335 0.65063872 0.73625008
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95196457 0.85913954 14.26688478
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34510315 3.37894021 12.56639108
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23630198 5.75053912 14.46633634
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35115574 8.17757503 12.63288188
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91147597 1.19986548 14.45906368
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14397115 3.44397039 12.55881152
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94438828 6.40083002 15.26622715
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17300699 8.34304420 12.76758495
9.39711935 3.77145876 15.24794629
5.25713479 2.16022113 15.23435753
5.53444352 5.02015157 16.55786074
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94278240 1.82332296 12.94420342
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48344755 4.24539023 13.93590039
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91040638 3.96438821 12.03202304
2.57870011 0.69806233 8.34730206
1.47260383 0.69820450 14.92102075
0.11020612 1.42343886 7.87481402
8.73022033 2.25459759 15.42706543
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71721486 6.71531801 13.22402457
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64999922 9.20564922 13.85694021
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80334262 8.40930334 12.17099603
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98456248 5.23929733 15.91149550
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63774428 1.95572634 13.02921146
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97222842 4.18240197 13.72618798
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85788228 4.25202797 12.05027015
7.36774671 0.96360343 8.43014304
6.49404720 1.02386396 15.27914400
4.92636561 1.82553998 7.91693019
3.82708850 1.44339747 15.51716337
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13170081 6.99829969 13.72379368
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.61556175 9.54230865 13.91985009
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73417814 8.83741974 12.16347833
7.53745096 6.07474385 8.42896346
6.48894362 5.69414903 15.34967865
5.04256984 6.65375729 7.83013907
4.12055049 5.78240977 15.84886886
5.35103223 3.41086075 16.24084909
5.27051336 2.63566209 13.64960899
8.09235403 7.60180742 16.38542177
1.17771216 3.56906105 15.76670447
1.72733039 6.30800533 14.76323907
6.49809441 4.93934446 17.92051371
4.32083193 5.77988316 18.07334395
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
5.98600175 2.21013680 13.12631966
0.78800922 0.14397564 14.50175922
7.49200297 8.36125137 16.28011997
1.44611068 2.62759477 15.79963091
1.16539368 5.97570024 15.48845439
7.43044888 5.16644645 17.85239515
4.86855129 6.14075119 18.83815344
3.99851691 6.34003189 17.24863127
--------------------------------------------------------------------------------------------------------
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 : 2892
total energy-change (2. order) : 0.4240703E+04 (-0.2386139E+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 = 46159.38677768
-Hartree energ DENC = -76267.20936569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32532555
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00421795
eigenvalues EBANDS = -1924.86405493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.70281695 eV
energy without entropy = 4240.69859900 energy(sigma->0) = 4240.70141097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4664168E+04 (-0.4568391E+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 = 46159.38677768
-Hartree energ DENC = -76267.20936569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32532555
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01495089
eigenvalues EBANDS = -6589.04268510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.46508027 eV
energy without entropy = -423.48003116 energy(sigma->0) = -423.47006390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5183674E+03 (-0.5160590E+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 = 46159.38677768
-Hartree energ DENC = -76267.20936569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32532555
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01234951
eigenvalues EBANDS = -7107.40752897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.83252552 eV
energy without entropy = -941.84487503 energy(sigma->0) = -941.83664202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1248502E+02 (-0.1243750E+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 = 46159.38677768
-Hartree energ DENC = -76267.20936569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32532555
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01230427
eigenvalues EBANDS = -7119.89250098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.31754278 eV
energy without entropy = -954.32984704 energy(sigma->0) = -954.32164420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4117355E+00 (-0.4111649E+00)
number of electron 560.0000103 magnetization
augmentation part 51.8942110 magnetization
Broyden mixing:
rms(total) = 0.81150E+01 rms(broyden)= 0.81095E+01
rms(prec ) = 0.84270E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -76267.20936569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32532555
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227816
eigenvalues EBANDS = -7120.30421035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.72927825 eV
energy without entropy = -954.74155641 energy(sigma->0) = -954.73337097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080264E+03 (-0.4697932E+02)
number of electron 560.0000089 magnetization
augmentation part 42.2610689 magnetization
Broyden mixing:
rms(total) = 0.37506E+01 rms(broyden)= 0.37483E+01
rms(prec ) = 0.37837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -77582.93122508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07359245
PAW double counting = 45854.40356237 -45457.75795172
entropy T*S EENTRO = 0.01202813
eigenvalues EBANDS = -5756.60678682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70283200 eV
energy without entropy = -846.71486013 energy(sigma->0) = -846.70684138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4874883E+00 (-0.1459051E+01)
number of electron 560.0000088 magnetization
augmentation part 41.5704020 magnetization
Broyden mixing:
rms(total) = 0.14558E+01 rms(broyden)= 0.14556E+01
rms(prec ) = 0.14845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.2770 1.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -77802.32335877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.19768742
PAW double counting = 65424.57579149 -65027.62072745
entropy T*S EENTRO = 0.01263710
eigenvalues EBANDS = -5548.16132213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21534367 eV
energy without entropy = -846.22798077 energy(sigma->0) = -846.21955604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3707550E+00 (-0.9835646E-01)
number of electron 560.0000088 magnetization
augmentation part 41.7864842 magnetization
Broyden mixing:
rms(total) = 0.59506E+00 rms(broyden)= 0.59504E+00
rms(prec ) = 0.61362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
1.0859 1.0859 2.5057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -77909.79347020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10920691
PAW double counting = 75340.64169228 -74943.72849345
entropy T*S EENTRO = 0.02302534
eigenvalues EBANDS = -5444.20049818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84458863 eV
energy without entropy = -845.86761398 energy(sigma->0) = -845.85226375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9988300E-01 (-0.4376804E-01)
number of electron 560.0000089 magnetization
augmentation part 41.7095026 magnetization
Broyden mixing:
rms(total) = 0.99551E-01 rms(broyden)= 0.99343E-01
rms(prec ) = 0.11692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.5047 1.3183 1.0277 1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78050.55643240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05089100
PAW double counting = 83207.58721787 -82811.23873916
entropy T*S EENTRO = 0.07413640
eigenvalues EBANDS = -5308.76572801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74470563 eV
energy without entropy = -845.81884203 energy(sigma->0) = -845.76941776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.1180817E-01 (-0.8772983E-02)
number of electron 560.0000084 magnetization
augmentation part 41.6755008 magnetization
Broyden mixing:
rms(total) = 0.13755E+00 rms(broyden)= 0.13687E+00
rms(prec ) = 0.15586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
2.5057 1.4569 1.0327 1.0327 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78077.63938799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49754945
PAW double counting = 82765.83217620 -82369.44511431
entropy T*S EENTRO = 0.12067075
eigenvalues EBANDS = -5282.20274023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73289746 eV
energy without entropy = -845.85356821 energy(sigma->0) = -845.77312104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.2334301E-01 (-0.4686110E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6758677 magnetization
Broyden mixing:
rms(total) = 0.95302E-01 rms(broyden)= 0.94987E-01
rms(prec ) = 0.10651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.5273 1.5261 1.0313 1.0313 0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78081.72184073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57708626
PAW double counting = 82656.53762654 -82260.12150419
entropy T*S EENTRO = 0.12278440
eigenvalues EBANDS = -5278.20765539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70955445 eV
energy without entropy = -845.83233885 energy(sigma->0) = -845.75048259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.1367270E-02 (-0.5534631E-02)
number of electron 560.0000086 magnetization
augmentation part 41.6756908 magnetization
Broyden mixing:
rms(total) = 0.70461E-01 rms(broyden)= 0.70111E-01
rms(prec ) = 0.88089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
2.5499 1.7576 1.0311 1.0311 0.5554 0.5554 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78090.56658491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66411735
PAW double counting = 82602.26530296 -82205.82388961
entropy T*S EENTRO = 0.12311413
eigenvalues EBANDS = -5269.47419578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70818718 eV
energy without entropy = -845.83130132 energy(sigma->0) = -845.74922523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1094727E-01 (-0.2244931E-02)
number of electron 560.0000087 magnetization
augmentation part 41.6790798 magnetization
Broyden mixing:
rms(total) = 0.46818E-01 rms(broyden)= 0.46546E-01
rms(prec ) = 0.57241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.5538 1.8150 1.0262 1.0262 0.7773 0.7773 0.3033 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78102.73681905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76251633
PAW double counting = 82458.67891165 -82062.18242771
entropy T*S EENTRO = 0.12706413
eigenvalues EBANDS = -5257.45043393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69723992 eV
energy without entropy = -845.82430404 energy(sigma->0) = -845.73959463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.2943305E-02 (-0.1691728E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6824109 magnetization
Broyden mixing:
rms(total) = 0.26156E-01 rms(broyden)= 0.25877E-01
rms(prec ) = 0.39362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
2.6419 2.3752 1.0834 1.0834 0.9217 0.6565 0.6565 0.3014 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78111.49794611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81078991
PAW double counting = 82379.02855472 -81982.50369434
entropy T*S EENTRO = 0.12960776
eigenvalues EBANDS = -5248.76555722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69429661 eV
energy without entropy = -845.82390437 energy(sigma->0) = -845.73749920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.2871821E-02 (-0.9051818E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6848018 magnetization
Broyden mixing:
rms(total) = 0.34283E-01 rms(broyden)= 0.33983E-01
rms(prec ) = 0.44876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
2.5017 2.4874 1.1558 1.1558 1.0595 1.0595 0.6143 0.6143 0.2914 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78129.62466497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91543563
PAW double counting = 82224.23105237 -81827.64912860
entropy T*S EENTRO = 0.13660522
eigenvalues EBANDS = -5230.80467312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69142479 eV
energy without entropy = -845.82803001 energy(sigma->0) = -845.73695986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2049656E-03 (-0.1241527E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6820645 magnetization
Broyden mixing:
rms(total) = 0.22539E-01 rms(broyden)= 0.22222E-01
rms(prec ) = 0.29325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
2.6021 2.6021 1.3092 1.3092 1.0773 1.0773 0.6230 0.5773 0.5773 0.2902
0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78137.41993265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95536521
PAW double counting = 82225.48604393 -81828.90438814
entropy T*S EENTRO = 0.13642892
eigenvalues EBANDS = -5223.04868576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69121982 eV
energy without entropy = -845.82764874 energy(sigma->0) = -845.73669613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1153753E-02 (-0.3670596E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6823622 magnetization
Broyden mixing:
rms(total) = 0.98730E-02 rms(broyden)= 0.97155E-02
rms(prec ) = 0.15010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
2.5343 2.5343 2.1139 1.3477 1.0623 1.0623 0.7642 0.7642 0.5368 0.5368
0.2893 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78146.34028873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99014823
PAW double counting = 82223.36777560 -81826.77536293
entropy T*S EENTRO = 0.13902543
eigenvalues EBANDS = -5214.17761984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69237358 eV
energy without entropy = -845.83139900 energy(sigma->0) = -845.73871539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2975796E-02 (-0.1772424E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6817284 magnetization
Broyden mixing:
rms(total) = 0.70651E-02 rms(broyden)= 0.70381E-02
rms(prec ) = 0.10733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
3.4604 2.5963 2.1421 1.1102 1.1102 1.0285 0.9599 0.9599 0.6458 0.5689
0.5689 0.2894 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78154.67924533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01334527
PAW double counting = 82249.47903499 -81852.88572329
entropy T*S EENTRO = 0.14006065
eigenvalues EBANDS = -5205.86677034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69534937 eV
energy without entropy = -845.83541002 energy(sigma->0) = -845.74203626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3041528E-02 (-0.8591985E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6822940 magnetization
Broyden mixing:
rms(total) = 0.49525E-02 rms(broyden)= 0.49358E-02
rms(prec ) = 0.69264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
4.0006 2.6037 2.0492 1.3198 1.3198 1.1198 0.8606 0.8606 0.8852 0.7119
0.5630 0.5630 0.2894 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78162.22371514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03216823
PAW double counting = 82254.66867037 -81858.06882131
entropy T*S EENTRO = 0.14160504
eigenvalues EBANDS = -5198.35224676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69839090 eV
energy without entropy = -845.83999594 energy(sigma->0) = -845.74559258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2183739E-02 (-0.5722840E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6822546 magnetization
Broyden mixing:
rms(total) = 0.54225E-02 rms(broyden)= 0.54077E-02
rms(prec ) = 0.69674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
4.4584 2.6087 2.0357 1.8803 1.1272 1.1272 0.9673 0.9673 0.8555 0.6088
0.6088 0.5771 0.5771 0.2894 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78165.49557250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03575805
PAW double counting = 82263.21209691 -81866.61416865
entropy T*S EENTRO = 0.14170670
eigenvalues EBANDS = -5195.08434382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70057464 eV
energy without entropy = -845.84228134 energy(sigma->0) = -845.74781021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1436960E-02 (-0.1995036E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6818727 magnetization
Broyden mixing:
rms(total) = 0.54566E-02 rms(broyden)= 0.54441E-02
rms(prec ) = 0.67514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
4.9017 2.7836 2.4523 1.3143 1.3143 1.0714 1.0714 0.9530 0.9530 0.8111
0.7072 0.7072 0.5624 0.5624 0.2894 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78167.73210619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03954781
PAW double counting = 82274.78447845 -81878.18856647
entropy T*S EENTRO = 0.14179172
eigenvalues EBANDS = -5192.85110559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70201160 eV
energy without entropy = -845.84380332 energy(sigma->0) = -845.74927551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.7212881E-03 (-0.1207489E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6815684 magnetization
Broyden mixing:
rms(total) = 0.24966E-02 rms(broyden)= 0.24408E-02
rms(prec ) = 0.30048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
5.3239 2.7361 2.5000 1.7785 1.7785 1.0684 1.0684 0.9370 0.9370 0.8041
0.8041 0.6760 0.6760 0.5656 0.5656 0.2894 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78168.73738064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03995269
PAW double counting = 82283.53197384 -81886.93831532
entropy T*S EENTRO = 0.14156368
eigenvalues EBANDS = -5191.84447581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70273289 eV
energy without entropy = -845.84429657 energy(sigma->0) = -845.74992078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.6844430E-03 (-0.9603857E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6816313 magnetization
Broyden mixing:
rms(total) = 0.15119E-02 rms(broyden)= 0.15000E-02
rms(prec ) = 0.18818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
6.1233 2.9414 2.4685 1.6843 1.6843 1.1212 1.1212 0.9887 0.9887 0.9756
0.7768 0.7768 0.5686 0.5686 0.6037 0.6037 0.2894 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78169.89565112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04185306
PAW double counting = 82283.15297144 -81886.55925945
entropy T*S EENTRO = 0.14183219
eigenvalues EBANDS = -5190.68911211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70341733 eV
energy without entropy = -845.84524952 energy(sigma->0) = -845.75069473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.2980591E-03 (-0.2665064E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6815297 magnetization
Broyden mixing:
rms(total) = 0.84745E-03 rms(broyden)= 0.84152E-03
rms(prec ) = 0.10657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
6.7233 2.9545 2.4389 1.8443 1.8443 1.4797 1.0567 1.0567 0.9375 0.9375
0.8674 0.8674 0.2894 0.2894 0.5661 0.5661 0.6698 0.6698 0.5986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78170.31633727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04179755
PAW double counting = 82283.41091082 -81886.81798043
entropy T*S EENTRO = 0.14164811
eigenvalues EBANDS = -5190.26770284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70371539 eV
energy without entropy = -845.84536350 energy(sigma->0) = -845.75093143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1990163E-03 (-0.1568198E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6814892 magnetization
Broyden mixing:
rms(total) = 0.68697E-03 rms(broyden)= 0.68482E-03
rms(prec ) = 0.88078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
7.2464 3.0886 2.4967 2.4035 1.9338 1.1966 1.0791 1.0791 0.9618 0.9618
1.0148 0.8318 0.8318 0.2894 0.2894 0.5663 0.5663 0.6515 0.6049 0.6049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78170.58837377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04251420
PAW double counting = 82282.41260306 -81885.81970987
entropy T*S EENTRO = 0.14159366
eigenvalues EBANDS = -5189.99649037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70391441 eV
energy without entropy = -845.84550807 energy(sigma->0) = -845.75111229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1099600E-03 (-0.6580793E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6815084 magnetization
Broyden mixing:
rms(total) = 0.36150E-03 rms(broyden)= 0.36013E-03
rms(prec ) = 0.44587E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
7.4828 3.3219 2.5526 2.3080 2.0506 1.1218 1.1218 1.0158 1.0158 1.0816
1.0816 0.8209 0.8209 0.2894 0.2894 0.5664 0.5664 0.7048 0.7048 0.5968
0.5968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78170.70704231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04244718
PAW double counting = 82281.80462642 -81885.21160792
entropy T*S EENTRO = 0.14156874
eigenvalues EBANDS = -5189.87796516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70402437 eV
energy without entropy = -845.84559311 energy(sigma->0) = -845.75121395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3065985E-04 (-0.2841949E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6815306 magnetization
Broyden mixing:
rms(total) = 0.28707E-03 rms(broyden)= 0.28657E-03
rms(prec ) = 0.34329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
7.6042 3.4667 2.7922 2.3716 1.9793 1.4865 1.4865 1.0212 1.0212 1.0655
1.0655 0.8336 0.8336 0.7491 0.7491 0.2894 0.2894 0.5665 0.5665 0.5934
0.5934 0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78170.69886047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04212092
PAW double counting = 82281.78594556 -81885.19287807
entropy T*S EENTRO = 0.14153621
eigenvalues EBANDS = -5189.88586785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70405503 eV
energy without entropy = -845.84559124 energy(sigma->0) = -845.75123376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2309390E-04 (-0.2201939E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6815657 magnetization
Broyden mixing:
rms(total) = 0.41826E-03 rms(broyden)= 0.41533E-03
rms(prec ) = 0.51922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
7.9683 4.1783 2.8232 2.4108 1.8984 1.8984 1.3109 1.1174 1.1174 1.0499
1.0499 0.8392 0.8392 0.8535 0.8535 0.2894 0.2894 0.7565 0.5663 0.5663
0.6065 0.6065 0.5387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78170.67253574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04191681
PAW double counting = 82281.51732209 -81884.92402862
entropy T*S EENTRO = 0.14152604
eigenvalues EBANDS = -5189.91222737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70407812 eV
energy without entropy = -845.84560416 energy(sigma->0) = -845.75125347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1309401E-04 (-0.1480816E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6815575 magnetization
Broyden mixing:
rms(total) = 0.17816E-03 rms(broyden)= 0.17719E-03
rms(prec ) = 0.21740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
7.9288 4.2093 2.9228 2.4604 1.9645 1.9645 1.2390 1.2390 1.1769 1.0409
1.0409 0.9211 0.9211 0.8398 0.8398 0.2894 0.2894 0.7146 0.7146 0.5660
0.5660 0.5899 0.5899 0.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78170.66133849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04197445
PAW double counting = 82281.41462973 -81884.82136640
entropy T*S EENTRO = 0.14146663
eigenvalues EBANDS = -5189.92340580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70409121 eV
energy without entropy = -845.84555784 energy(sigma->0) = -845.75124676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1820488E-05 (-0.8164438E-07)
number of electron 560.0000088 magnetization
augmentation part 41.6815575 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.38677768
-Hartree energ DENC = -78170.66419771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04215291
PAW double counting = 82281.38175263 -81884.78850863
entropy T*S EENTRO = 0.14145398
eigenvalues EBANDS = -5189.92069489
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70409303 eV
energy without entropy = -845.84554701 energy(sigma->0) = -845.75124436
--------------------------------------------------------------------------------------------------------
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 -90.0820 2 -90.0890 3 -90.0679 4 -89.8688 5 -89.9046
6 -90.0654 7 -90.2124 8 -89.9850 9 -90.0288 10 -89.8504
11 -89.8691 12 -90.2348 13 -90.0628 14 -90.1161 15 -90.2194
16 -90.0459 17 -91.0257 18 -89.8726 19 -90.1857 20 -90.0277
21 -90.2860 22 -89.9990 23 -89.9503 24 -90.4535 25 -89.8740
26 -90.3608 27 -90.0379 28 -91.0611 29 -90.6326 30 -90.4464
31 -90.6156 32 -75.4203 33 -76.1056 34 -75.9560 35 -75.9909
36 -76.4170 37 -75.9135 38 -75.9442 39 -75.6368 40 -75.9391
41 -76.0817 42 -75.9602 43 -75.6480 44 -75.9559 45 -76.2269
46 -75.9282 47 -76.6048 48 -75.3996 49 -75.8522 50 -75.9047
51 -75.8940 52 -76.4054 53 -76.0032 54 -75.9681 55 -76.0911
56 -75.9446 57 -76.1214 58 -75.9556 59 -76.1639 60 -75.8896
61 -75.8441 62 -76.4044 63 -75.4089 64 -76.2847 65 -75.9119
66 -76.7618 67 -76.4494 68 -76.1999 69 -75.8981 70 -76.4238
71 -75.9546 72 -76.1807 73 -75.9492 74 -76.3528 75 -76.0064
76 -76.5789 77 -76.0535 78 -76.1995 79 -75.4038 80 -75.8748
81 -75.8818 82 -76.3678 83 -76.4550 84 -75.9970 85 -75.9381
86 -76.7809 87 -75.9619 88 -76.3395 89 -75.9597 90 -76.2835
91 -75.9154 92 -75.7905 93 -75.9398 94 -75.8769 95 -76.1472
96 -76.3238 97 -76.1663 98 -76.2188 99 -75.7662 100 -75.7888
101 -76.8841 102 -38.9019 103 -40.6481 104 -38.9136 105 -40.6314
106 -38.8849 107 -40.6748 108 -38.9006 109 -40.6834 110 -40.2727
111 -40.2442 112 -40.4541 113 -40.1040 114 -39.8778 115 -40.1598
116 -40.3438 117 -39.6504
E-fermi : -2.2516 XC(G=0): -6.1293 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2559 2.00000
2 -21.7268 2.00000
3 -21.6664 2.00000
4 -21.6361 2.00000
5 -21.4989 2.00000
6 -21.4680 2.00000
7 -21.3838 2.00000
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244 -3.2703 2.00000
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250 -3.1252 2.00000
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254 -3.0689 2.00000
255 -3.0325 2.00000
256 -2.9953 2.00000
257 -2.9545 2.00001
258 -2.9504 2.00001
259 -2.9206 2.00002
260 -2.9198 2.00002
261 -2.9010 2.00004
262 -2.8896 2.00006
263 -2.8574 2.00016
264 -2.8485 2.00020
265 -2.8231 2.00041
266 -2.8204 2.00043
267 -2.7500 2.00240
268 -2.7037 2.00631
269 -2.6789 2.01004
270 -2.6342 2.02097
271 -2.6159 2.02726
272 -2.5545 2.05402
273 -2.5045 2.07046
274 -2.4920 2.07075
275 -2.4575 2.05583
276 -2.4486 2.04698
277 -2.4074 1.96904
278 -2.3956 1.93333
279 -2.3484 1.72254
280 -2.3437 1.69497
281 2.6314 -0.00000
282 3.1509 0.00000
283 3.5883 0.00000
284 3.9487 0.00000
285 4.4062 0.00000
286 4.4346 0.00000
287 4.4887 0.00000
288 4.5740 0.00000
289 4.6408 0.00000
290 4.8064 0.00000
291 4.9631 0.00000
292 5.0148 0.00000
293 5.1430 0.00000
294 5.2183 0.00000
295 5.3234 0.00000
296 5.3572 0.00000
297 5.4093 0.00000
298 5.4725 0.00000
299 5.5425 0.00000
300 5.5556 0.00000
301 5.5718 0.00000
302 5.6576 0.00000
303 5.7746 0.00000
304 5.8366 0.00000
305 5.8700 0.00000
306 5.8792 0.00000
307 5.9723 0.00000
308 6.0059 0.00000
309 6.0830 0.00000
310 6.1429 0.00000
311 6.2573 0.00000
312 6.2711 0.00000
313 6.3258 0.00000
314 6.3779 0.00000
315 6.4022 0.00000
316 6.4665 0.00000
317 6.4874 0.00000
318 6.5041 0.00000
319 6.5364 0.00000
320 6.5579 0.00000
321 6.6116 0.00000
322 6.6372 0.00000
323 6.6572 0.00000
324 6.6704 0.00000
325 6.6867 0.00000
326 6.7405 0.00000
327 6.8087 0.00000
328 6.8209 0.00000
329 6.8259 0.00000
330 6.8876 0.00000
331 6.9029 0.00000
332 6.9483 0.00000
333 6.9642 0.00000
334 6.9989 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 57665.08158 57484.39286-68990.27619 -20.70554 360.36351 -101.73961
Hartree 67721.62318 67281.95305-56832.86874 27.41756 387.34323 -52.30150
E(xc) -2610.93125 -2609.45205 -2610.60972 0.75494 -0.16779 -0.39851
Local ************************117920.91793 14.72600 -763.74330 122.57661
n-local -802.29113 -795.67812 -782.12016 -10.46116 -3.58285 1.05901
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Kinetic 10544.07967 10469.63230 10437.77209 -2.94012 20.91435 28.55623
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -16.0403192 -24.5678661 -43.7284445 8.6771793 2.5319355 -0.3537809
in kB -11.5529058 -17.6948001 -31.4950464 6.2496658 1.8236054 -0.2548078
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.342E-03 -.429E-03 -.534E-03
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0.101E+02 0.208E+03 -.909E+03 -.164E+02 -.231E+03 0.925E+03 0.614E+01 0.225E+02 -.160E+02 0.373E-03 -.256E-03 0.195E-03
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0.735E+02 0.129E+03 -.999E+03 -.855E+02 -.132E+03 0.103E+04 0.120E+02 0.313E+01 -.298E+02 0.452E-04 -.151E-03 0.812E-03
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0.437E+02 0.630E+02 -.181E+03 -.576E+02 -.769E+02 0.166E+03 0.131E+02 0.143E+02 0.174E+02 -.558E-03 0.469E-03 -.621E-03
0.113E+01 -.921E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.336E-03 0.303E-03 -.505E-03
0.246E+02 0.160E+02 -.388E+03 -.348E+02 -.963E+01 0.400E+03 0.102E+02 -.631E+01 -.120E+02 0.931E-04 0.273E-03 -.808E-03
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0.268E+02 -.974E+02 -.630E+03 -.415E+02 0.951E+02 0.611E+03 0.147E+02 0.216E+01 0.201E+02 0.679E-03 0.173E-03 -.281E-03
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0.929E+02 -.159E+03 -.802E+03 -.954E+02 0.168E+03 0.813E+03 0.264E+01 -.803E+01 -.108E+02 -.373E-03 0.206E-03 0.439E-03
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0.978E+02 -.157E+03 -.718E+03 -.106E+03 0.182E+03 0.694E+03 0.862E+01 -.249E+02 0.236E+02 -.470E-03 0.219E-03 0.451E-03
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0.157E+03 -.720E+02 -.867E+03 -.174E+03 0.434E+02 0.869E+03 0.172E+02 0.287E+02 -.124E+01 -.785E-03 -.218E-03 0.139E-02
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-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.854E-04 -.210E-03 0.762E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.877E-04 0.855E-04 0.172E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.879E-04 -.220E-03 0.760E-04
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.232E-04 -.822E-04 0.178E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.553E-04 -.114E-03 0.136E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.161E-04 0.773E-04 0.221E-03
-.325E+02 0.414E+02 -.287E+02 0.381E+02 -.447E+02 0.243E+02 -.561E+01 0.329E+01 0.435E+01 0.140E-03 -.871E-04 -.156E-03
0.466E+02 0.549E+02 -.958E+02 -.525E+02 -.596E+02 0.925E+02 0.587E+01 0.466E+01 0.333E+01 -.103E-03 0.287E-05 0.202E-04
0.472E+02 -.765E+02 -.144E+03 -.520E+02 0.829E+02 0.144E+03 0.497E+01 -.651E+01 0.650E+00 0.641E-04 0.349E-04 0.262E-04
-.239E+02 0.754E+02 -.161E+03 0.263E+02 -.832E+02 0.162E+03 -.241E+01 0.777E+01 -.388E+00 -.713E-04 -.649E-06 0.177E-03
0.365E+02 -.321E+01 -.194E+03 -.411E+02 0.536E+00 0.200E+03 0.488E+01 0.262E+01 -.603E+01 -.855E-04 -.208E-04 0.133E-03
-.942E+02 -.179E+02 -.147E+03 0.103E+03 0.199E+02 0.146E+03 -.834E+01 -.200E+01 0.340E+00 0.327E-03 -.191E-04 0.152E-03
-.268E+02 -.462E+02 -.177E+03 0.300E+02 0.484E+02 0.182E+03 -.404E+01 -.233E+01 -.574E+01 -.778E-04 0.101E-04 0.247E-03
0.462E+02 -.758E+02 -.113E+03 -.484E+02 0.788E+02 0.110E+03 0.207E+01 -.302E+01 0.456E+01 -.101E-03 0.612E-04 0.133E-03
-----------------------------------------------------------------------------------------------
-.115E+03 -.869E+02 0.761E+02 -.711E-13 0.000E+00 0.711E-13 0.115E+03 0.870E+02 -.760E+02 0.264E-03 -.162E-02 -.392E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.021910 0.070946 -0.002339
3.61639 1.20186 7.19583 -0.069376 -0.049321 -0.000229
2.95196 0.85914 14.26688 -0.110322 -0.018498 -0.087033
0.95336 3.86737 3.50655 -0.032286 0.002260 0.087941
0.88511 3.71588 10.83686 -0.168739 0.406008 -0.707039
3.39957 3.60760 5.35624 0.011767 0.011207 0.053288
3.34510 3.37894 12.56639 0.074415 0.090573 -0.055058
1.23036 6.14443 8.94875 -0.069069 -0.157572 0.118080
3.67381 6.07690 7.18436 -0.007740 0.008511 0.113682
3.23630 5.75054 14.46634 -0.012680 0.095989 -0.063676
1.08088 8.72505 3.43409 0.004841 -0.009119 0.088168
0.83505 8.52989 10.86021 0.373277 -0.186583 -0.047392
3.47900 8.48857 5.35309 -0.000322 -0.051291 0.083940
3.35116 8.17758 12.63288 0.049462 -0.166140 0.017031
6.06295 1.68164 9.06016 0.068839 -0.071449 -0.254046
8.44711 0.95776 7.22042 0.086021 -0.005719 -0.041177
7.91148 1.19987 14.45906 -0.010723 0.036212 0.017542
5.78885 3.58967 3.47989 0.010326 0.009520 0.062898
5.82152 4.13223 10.79981 -0.241695 0.870334 -0.291175
8.22723 3.38064 5.37634 0.032707 0.017371 0.088898
8.14397 3.44397 12.55881 0.093079 0.029277 -0.061104
6.13485 6.60862 9.02305 -0.034905 -0.083645 0.079774
8.50944 5.88563 7.14719 0.037790 0.035333 0.083462
7.94439 6.40083 15.26623 -0.084896 0.034956 0.092281
5.86005 8.46696 3.45793 0.006156 0.018638 0.085351
5.72428 9.00627 10.85230 0.383868 -0.678137 0.516960
8.32562 8.27961 5.30484 0.009100 -0.020089 0.104163
8.17301 8.34304 12.76758 0.041487 -0.016734 -0.036242
9.39712 3.77146 15.24795 0.049728 0.106678 -0.088323
5.25713 2.16022 15.23436 0.040983 0.091282 0.031464
5.53444 5.02015 16.55786 -0.444543 0.076214 -0.475612
0.67119 0.16173 2.42132 -0.006325 -0.014049 -0.035550
0.76780 0.29346 10.27278 -0.103976 -0.018671 -0.009292
2.91128 2.35946 6.28834 0.000378 0.032426 -0.011780
2.94278 1.82332 12.94420 -0.067147 -0.089391 -0.155606
1.47831 2.63152 2.52086 0.013299 0.004625 -0.043436
1.49556 2.70844 9.72226 -0.028602 -0.129647 -0.039115
4.04844 4.78404 6.27610 0.014735 -0.106809 -0.059607
3.48345 4.24539 13.93590 -0.091434 0.147170 0.029216
4.50654 3.02370 4.31286 0.057609 -0.024523 -0.042963
4.34341 3.66693 11.26079 -0.478438 -0.684176 1.174108
2.14386 4.25717 4.55451 -0.072483 0.019637 -0.048533
1.91041 3.96439 12.03202 0.003720 -0.047010 0.062407
2.57870 0.69806 8.34730 0.035670 -0.002385 -0.020995
1.47260 0.69820 14.92102 -0.156669 0.030893 0.108201
0.11021 1.42344 7.87481 -0.027141 0.021456 -0.020415
8.73022 2.25460 15.42707 0.014837 -0.053474 0.051940
0.46855 5.08377 2.57039 0.012799 -0.003478 -0.020802
0.66453 5.14960 10.10374 -0.268295 0.136101 -0.384746
2.97805 7.24526 6.28421 -0.020698 0.083863 -0.064957
3.71721 6.71532 13.22402 -0.010521 -0.083826 0.036856
1.58928 7.44464 2.49881 0.009302 -0.013341 -0.036634
1.37728 7.59736 9.65529 -0.045776 0.113342 0.039375
4.08337 9.68223 6.28579 0.018105 -0.056395 -0.032977
3.65000 9.20565 13.85694 0.096869 -0.130217 -0.080019
4.61780 7.90053 4.34818 0.053844 0.008140 -0.038339
4.25961 8.49336 11.33067 0.240909 0.071534 -0.163018
2.24916 9.12422 4.50229 -0.065986 0.024825 -0.048428
1.80334 8.40930 12.17100 -0.032162 -0.011166 0.020972
2.67365 5.63953 8.39714 0.044966 0.019922 -0.060674
0.25361 6.27231 7.66067 -0.001639 0.046987 -0.064745
8.98456 5.23930 15.91150 0.003280 0.113340 0.089473
5.41072 9.63904 2.44869 0.023561 -0.016070 -0.030484
5.58200 0.79556 10.34351 0.070708 -0.058123 0.274915
7.93904 1.91280 6.00913 -0.028027 0.057238 -0.019120
7.63774 1.95573 13.02921 -0.029104 0.069211 -0.010647
6.31234 2.32119 2.53686 -0.010891 -0.006409 -0.033698
6.39338 3.17739 9.61049 0.067160 -0.050951 0.209562
8.53974 4.34863 6.64330 -0.019823 -0.110279 -0.087859
8.97223 4.18240 13.72619 -0.004648 -0.048439 -0.009164
9.47558 3.22251 4.35528 0.090043 -0.019183 -0.076343
9.19630 3.19497 11.41241 1.101978 -0.314722 -1.713376
6.95325 3.96298 4.55802 -0.068240 0.017813 -0.049294
6.85788 4.25203 12.05027 -0.001372 0.015157 0.039372
7.36775 0.96360 8.43014 -0.110796 0.029295 0.084719
6.49405 1.02386 15.27914 -0.138064 0.031772 0.031080
4.92637 1.82554 7.91693 0.054135 0.017544 0.071480
3.82709 1.44340 15.51716 0.062594 0.063956 0.075389
5.37401 4.77851 2.47698 0.012431 0.009832 -0.047108
5.70209 5.65574 10.26315 -0.204851 0.032607 -0.308232
8.02405 6.79255 5.89061 -0.024475 0.078362 -0.065104
8.13170 6.99830 13.72379 0.068677 0.051264 0.071882
6.35244 7.18407 2.51896 0.015687 0.002683 -0.034620
6.29235 8.10836 9.62738 -0.019704 0.134590 -0.032608
8.64195 9.21814 6.59683 0.000183 -0.062609 -0.050259
8.61556 9.54231 13.91985 -0.036720 -0.058962 0.039861
9.57290 8.14634 4.28435 0.097466 -0.007372 -0.073546
9.10077 8.08767 11.38626 -0.781802 0.382503 1.831304
7.05564 8.87635 4.48975 -0.085838 0.047602 -0.073765
6.73418 8.83742 12.16348 -0.053221 0.028850 0.014080
7.53745 6.07474 8.42896 -0.024023 -0.009342 -0.007567
6.48894 5.69415 15.34968 0.027692 -0.165796 0.197669
5.04257 6.65376 7.83014 -0.017828 0.020933 -0.067034
4.12055 5.78241 15.84887 0.093097 0.173013 -0.053175
5.35103 3.41086 16.24085 0.179298 -0.076076 0.078994
5.27051 2.63566 13.64961 0.005800 -0.116322 0.020734
8.09235 7.60181 16.38542 0.031604 0.017705 -0.079154
1.17771 3.56906 15.76670 0.007323 0.011357 0.009616
1.72733 6.30801 14.76324 0.005818 0.034837 0.083262
6.49809 4.93934 17.92051 0.259012 0.118849 0.147326
4.32083 5.77988 18.07334 0.187271 0.157533 0.300755
0.97890 1.10553 2.51757 -0.000740 -0.005534 0.006047
1.91994 2.91559 1.70414 0.006069 -0.011213 0.020282
0.90863 5.97807 2.57133 -0.002784 -0.011879 0.011283
2.02044 7.69333 1.66475 -0.000399 -0.010649 0.037497
5.74587 0.83143 2.53578 0.000785 -0.016277 -0.011664
6.68857 2.58671 1.68167 0.000097 -0.005112 0.025351
5.74850 5.70069 2.54215 0.004962 -0.010913 0.008348
6.74205 7.43679 1.66582 0.007724 -0.014471 0.033615
5.98600 2.21014 13.12632 0.000027 -0.017037 -0.031063
0.78801 0.14398 14.50176 -0.063947 -0.044168 -0.040241
7.49200 8.36125 16.28012 0.098012 -0.040003 0.004939
1.44611 2.62759 15.79963 0.014928 -0.001484 -0.009322
1.16539 5.97570 15.48845 0.251000 -0.048151 -0.002790
7.43045 5.16645 17.85240 0.548737 0.035364 -0.217971
4.86855 6.14075 18.83815 -0.776409 -0.128553 -1.427510
3.99852 6.34003 17.24863 -0.097844 -0.056484 1.288963
-----------------------------------------------------------------------------------
total drift: 0.075616 0.073165 0.038283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.7040930348 eV
energy without entropy= -845.8455470146 energy(sigma->0) = -845.75124436
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.633 0.997 0.514 2.144
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.935 0.480 2.022
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.972 0.497 2.092
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.974 0.508 2.102
14 0.623 0.987 0.518 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.940 0.463 2.022
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.980 0.519 2.116
28 0.600 0.893 0.433 1.925
29 0.624 0.961 0.478 2.063
30 0.624 0.970 0.491 2.086
31 0.592 0.876 0.430 1.899
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.979 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.008 0.006 4.251
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.975 0.010 4.223
46 1.230 3.006 0.005 4.241
47 1.236 2.964 0.006 4.206
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.235 2.987 0.006 4.228
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 2.991 0.007 4.239
56 1.235 2.990 0.006 4.231
57 1.233 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
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 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 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 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.244 2.975 0.008 4.227
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 2.967 0.004 4.201
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 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.201
89 1.233 2.994 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.241 2.972 0.006 4.219
93 1.230 3.008 0.005 4.243
94 1.236 2.971 0.005 4.212
95 1.229 2.997 0.005 4.231
96 1.246 2.980 0.010 4.236
97 1.244 2.950 0.011 4.205
98 1.246 2.957 0.011 4.214
99 1.240 2.964 0.010 4.214
100 1.248 2.955 0.011 4.214
101 1.248 2.926 0.011 4.185
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 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.156 0.006 0.000 0.163
116 0.142 0.005 0.000 0.147
117 0.126 0.005 0.000 0.132
--------------------------------------------------
tot 108.07 239.24 16.08 363.38
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): 1102.994
User time (sec): 898.588
System time (sec): 204.405
Elapsed time (sec): 1103.778
Maximum memory used (kb): 952472.
Average memory used (kb): N/A
Minor page faults: 344728
Major page faults: 0
Voluntary context switches: 25485