./iterations/neb0_image05_iter23_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 03:08:31
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 35 1.64 78 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 1.60 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 0.344 0.348 0.537- 39 1.64 43 1.64 35 1.66 41 1.68
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 0.328 0.594 0.618- 39 1.62 99 1.63 51 1.65 94 1.68
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.839 0.539- 51 1.62 57 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 0.814 0.122 0.617- 66 1.64 47 1.65 76 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 1.57 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 0.814 0.655 0.651- 92 1.64 97 1.65 82 1.67 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 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.219 0.651- 95 1.62 78 1.63 96 1.66 76 1.70
31 0.573 0.516 0.708- 92 1.66 95 1.67 100 1.68 94 1.90
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 0.303 0.187 0.552- 3 1.64 7 1.66
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 0.440 0.596- 10 1.62 7 1.64
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 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 0.377 0.688 0.563- 14 1.62 10 1.65
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 0.944 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 0.184 0.865 0.520- 12 1.63 14 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 0.925 0.539 0.679- 29 1.67 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 0.200 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.667 0.097 0.651- 17 1.65 30 1.70
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 3 1.64
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 0.834 0.718 0.586- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.978 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 0.664 0.579 0.654- 24 1.64 31 1.66
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.413 0.604 0.680- 10 1.68 31 1.90
95 0.558 0.348 0.694- 30 1.62 31 1.67
96 0.542 0.269 0.583- 110 0.98 30 1.66
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 0.169 0.646 0.627- 114 0.97 10 1.63
100 0.679 0.492 0.764- 115 0.97 31 1.68
101 0.440 0.630 0.773- 116 0.95 117 1.01
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 0.615 0.228 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.97
115 0.772 0.526 0.767- 100 0.97
116 0.497 0.611 0.805- 101 0.95
117 0.402 0.650 0.733- 101 1.01
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
0.302572500 0.087944810 0.608741290
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343677170 0.348428020 0.537162150
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.327748480 0.594179770 0.618137780
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343350880 0.839070240 0.539041580
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813725850 0.121722180 0.616739160
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835546810 0.353101700 0.535951730
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814330830 0.655314290 0.651376570
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838790430 0.856205980 0.544725150
0.964906590 0.387229880 0.650768910
0.542573540 0.218750320 0.651008000
0.573029620 0.515590500 0.708336490
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302577350 0.187241870 0.552234070
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357405750 0.439559050 0.595764890
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195875820 0.406790560 0.513865040
0.264636230 0.071637870 0.356300840
0.150816090 0.071849530 0.637355280
0.011309780 0.146078830 0.336132900
0.896366090 0.230768420 0.658245990
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.377230280 0.687624930 0.563332250
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374822140 0.943848230 0.591461400
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184441050 0.865031540 0.519658920
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925215330 0.539332600 0.679043640
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783850580 0.200280890 0.555965210
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920191780 0.428773560 0.585906480
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703423490 0.436128770 0.514438370
0.756106810 0.098888730 0.359836870
0.667486120 0.097486610 0.651048190
0.505562790 0.187344010 0.337930610
0.393231430 0.148052730 0.662382280
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834127540 0.718220540 0.585632930
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886342940 0.978417690 0.593557910
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690787790 0.907193380 0.519174260
0.773522520 0.623413830 0.359786520
0.664283460 0.578762900 0.654404520
0.517488120 0.682834440 0.334225970
0.412936710 0.604370400 0.680360510
0.558203150 0.348247870 0.694021100
0.541746130 0.269363180 0.583303070
0.829795230 0.779511350 0.698882590
0.121271710 0.365870940 0.673019900
0.169494310 0.645670050 0.626799300
0.678714160 0.491528380 0.764036110
0.440471230 0.629838520 0.772598680
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
0.615009290 0.228025840 0.560012970
0.081317490 0.014684930 0.619001870
0.768123040 0.857671650 0.694933980
0.148523050 0.269122350 0.674613660
0.118125260 0.613789770 0.659845940
0.771831590 0.525715150 0.767388220
0.496693910 0.611329610 0.805025270
0.401646980 0.650263380 0.733425240
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
0.30257250 0.08794481 0.60874129
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34367717 0.34842802 0.53716215
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32774848 0.59417977 0.61813778
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34335088 0.83907024 0.53904158
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81372585 0.12172218 0.61673916
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83554681 0.35310170 0.53595173
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81433083 0.65531429 0.65137657
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83879043 0.85620598 0.54472515
0.96490659 0.38722988 0.65076891
0.54257354 0.21875032 0.65100800
0.57302962 0.51559050 0.70833649
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30257735 0.18724187 0.55223407
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35740575 0.43955905 0.59576489
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19587582 0.40679056 0.51386504
0.26463623 0.07163787 0.35630084
0.15081609 0.07184953 0.63735528
0.01130978 0.14607883 0.33613290
0.89636609 0.23076842 0.65824599
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37723028 0.68762493 0.56333225
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37482214 0.94384823 0.59146140
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18444105 0.86503154 0.51965892
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92521533 0.53933260 0.67904364
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78385058 0.20028089 0.55596521
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92019178 0.42877356 0.58590648
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70342349 0.43612877 0.51443837
0.75610681 0.09888873 0.35983687
0.66748612 0.09748661 0.65104819
0.50556279 0.18734401 0.33793061
0.39323143 0.14805273 0.66238228
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83412754 0.71822054 0.58563293
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88634294 0.97841769 0.59355791
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69078779 0.90719338 0.51917426
0.77352252 0.62341383 0.35978652
0.66428346 0.57876290 0.65440452
0.51748812 0.68283444 0.33422597
0.41293671 0.60437040 0.68036051
0.55820315 0.34824787 0.69402110
0.54174613 0.26936318 0.58330307
0.82979523 0.77951135 0.69888259
0.12127171 0.36587094 0.67301990
0.16949431 0.64567005 0.62679930
0.67871416 0.49152838 0.76403611
0.44047123 0.62983852 0.77259868
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
0.61500929 0.22802584 0.56001297
0.08131749 0.01468493 0.61900187
0.76812304 0.85767165 0.69493398
0.14852305 0.26912235 0.67461366
0.11812526 0.61378977 0.65984594
0.77183159 0.52571515 0.76738822
0.49669391 0.61132961 0.80502527
0.40164698 0.65026338 0.73342524
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94836326 0.85696237 14.26139614
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34890032 3.39519412 12.58446296
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.19368607 5.78987782 14.48153411
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34572085 8.17616892 12.62849364
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92920507 1.18609987 14.44876768
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14183549 3.44073596 12.55610563
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93510019 6.38559214 15.26024184
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17344236 8.34314506 12.76164650
9.40235858 3.77329186 15.24600578
5.28701020 2.13157312 15.25160710
5.58378399 5.02407882 16.59468062
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94841052 1.82454470 12.93756308
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48267600 4.28320404 13.95738920
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90867667 3.96389739 12.03866572
2.57870011 0.69806233 8.34730206
1.46960024 0.70012481 14.93175555
0.11020612 1.42343886 7.87481402
8.73447802 2.24868133 15.42117642
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67585256 6.70043736 13.19756769
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65238688 9.19715918 13.85656841
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79725261 8.42914414 12.17440289
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01559424 5.25542944 15.90841710
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63809088 1.95160108 13.02497503
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96664317 4.17810678 13.72642952
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85438358 4.24977830 12.05209751
7.36774671 0.96360343 8.43014304
6.50419835 0.94994072 15.25254866
4.92636561 1.82553998 7.91693019
3.83177289 1.44267318 15.51808009
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12800567 6.99857077 13.72002088
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63680924 9.53401507 13.90568478
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73125728 8.83998260 12.16304843
7.53745096 6.07474385 8.42896346
6.47299060 5.63965090 15.33117969
5.04256984 6.65375729 7.83013907
4.02378744 5.88917858 15.93926831
5.43931012 3.39343868 16.25930424
5.27894765 2.62476102 13.66543767
8.08579026 7.59580804 16.37319768
1.18171035 3.56516352 15.76729485
1.65160679 6.29161558 14.68445342
6.61360796 4.78960982 17.89959349
4.29209262 6.13734809 18.10019464
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
5.99284732 2.22195675 13.11980466
0.79238364 0.14309466 14.50177773
7.48483670 8.35742701 16.28069090
1.44725613 2.62241430 15.80463295
1.15105033 5.98096393 15.45865953
7.52097400 5.12273665 17.97812565
4.83994440 5.95699135 18.85987442
3.91377670 6.33637446 17.18245183
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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 1360 (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) : 0.4233039E+04 (-0.2385567E+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 = 46018.01407384
-Hartree energ DENC = -76135.83570092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73644319
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01746117
eigenvalues EBANDS = -1921.95323506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.03895862 eV
energy without entropy = 4233.02149745 energy(sigma->0) = 4233.03313823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4658006E+04 (-0.4562054E+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 = 46018.01407384
-Hartree energ DENC = -76135.83570092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73644319
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01066714
eigenvalues EBANDS = -6579.95271032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.96731066 eV
energy without entropy = -424.97797780 energy(sigma->0) = -424.97086638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5157164E+03 (-0.5134092E+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 = 46018.01407384
-Hartree energ DENC = -76135.83570092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73644319
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02623607
eigenvalues EBANDS = -7095.68471290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.68374432 eV
energy without entropy = -940.70998039 energy(sigma->0) = -940.69248967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1242886E+02 (-0.1238178E+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 = 46018.01407384
-Hartree energ DENC = -76135.83570092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73644319
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02626013
eigenvalues EBANDS = -7108.11359465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.11260200 eV
energy without entropy = -953.13886213 energy(sigma->0) = -953.12135538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4035264E+00 (-0.4029922E+00)
number of electron 560.0000095 magnetization
augmentation part 51.9086029 magnetization
Broyden mixing:
rms(total) = 0.80899E+01 rms(broyden)= 0.80843E+01
rms(prec ) = 0.84032E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -76135.83570092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73644319
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02625209
eigenvalues EBANDS = -7108.51711302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.51612841 eV
energy without entropy = -953.54238050 energy(sigma->0) = -953.52487910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080913E+03 (-0.4709450E+02)
number of electron 560.0000081 magnetization
augmentation part 42.2346015 magnetization
Broyden mixing:
rms(total) = 0.37445E+01 rms(broyden)= 0.37422E+01
rms(prec ) = 0.37772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
1.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77449.83994986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.52518363
PAW double counting = 45693.61252262 -45296.95305450
entropy T*S EENTRO = 0.02305212
eigenvalues EBANDS = -5746.52379506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42479621 eV
energy without entropy = -845.44784833 energy(sigma->0) = -845.43248025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4116009E+00 (-0.1440496E+01)
number of electron 560.0000082 magnetization
augmentation part 41.5638737 magnetization
Broyden mixing:
rms(total) = 0.14539E+01 rms(broyden)= 0.14537E+01
rms(prec ) = 0.14824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
1.2709 1.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77663.01606053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.36581276
PAW double counting = 65009.58368608 -64612.55911099
entropy T*S EENTRO = 0.03030419
eigenvalues EBANDS = -5544.14907169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.01319535 eV
energy without entropy = -845.04349954 energy(sigma->0) = -845.02329675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3629441E+00 (-0.9224817E-01)
number of electron 560.0000081 magnetization
augmentation part 41.7725740 magnetization
Broyden mixing:
rms(total) = 0.60444E+00 rms(broyden)= 0.60437E+00
rms(prec ) = 0.62560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
1.0826 1.0826 2.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77768.86859826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.25493775
PAW double counting = 74765.28268582 -74368.31546490
entropy T*S EENTRO = 0.09552773
eigenvalues EBANDS = -5441.83058426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.65025128 eV
energy without entropy = -844.74577901 energy(sigma->0) = -844.68209386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.4149698E-02 (-0.3326571E-01)
number of electron 560.0000083 magnetization
augmentation part 41.7169539 magnetization
Broyden mixing:
rms(total) = 0.16335E+00 rms(broyden)= 0.16267E+00
rms(prec ) = 0.18180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
2.5175 1.0973 1.0973 0.5776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77907.73104628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.97311553
PAW double counting = 82338.92460915 -81942.51964190
entropy T*S EENTRO = 0.07496476
eigenvalues EBANDS = -5308.09934767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.64610158 eV
energy without entropy = -844.72106634 energy(sigma->0) = -844.67108983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.4147989E-01 (-0.2387201E-01)
number of electron 560.0000080 magnetization
augmentation part 41.6818808 magnetization
Broyden mixing:
rms(total) = 0.13288E+00 rms(broyden)= 0.13261E+00
rms(prec ) = 0.14508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
2.5193 1.1023 1.1023 0.4749 0.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77926.45930363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46916707
PAW double counting = 82419.69058211 -82023.30586956
entropy T*S EENTRO = 0.08192098
eigenvalues EBANDS = -5289.81236349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.60462169 eV
energy without entropy = -844.68654267 energy(sigma->0) = -844.63192868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1781304E-01 (-0.5428469E-02)
number of electron 560.0000082 magnetization
augmentation part 41.6714897 magnetization
Broyden mixing:
rms(total) = 0.10123E+00 rms(broyden)= 0.10117E+00
rms(prec ) = 0.11422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
2.5446 1.1270 1.1270 0.8414 0.8414 0.4768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77930.58119060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.53849108
PAW double counting = 82320.29315089 -81923.88024075
entropy T*S EENTRO = 0.09267262
eigenvalues EBANDS = -5285.78093672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58680865 eV
energy without entropy = -844.67948128 energy(sigma->0) = -844.61769953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) : 0.2200176E-01 (-0.2583033E-02)
number of electron 560.0000078 magnetization
augmentation part 41.6748021 magnetization
Broyden mixing:
rms(total) = 0.11037E+00 rms(broyden)= 0.10990E+00
rms(prec ) = 0.12662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0828
2.5451 1.1382 1.1382 0.9695 0.9695 0.5650 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77944.15319065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66156647
PAW double counting = 82116.08341231 -81719.58366072
entropy T*S EENTRO = 0.13018815
eigenvalues EBANDS = -5272.43436730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.56480690 eV
energy without entropy = -844.69499505 energy(sigma->0) = -844.60820295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1537325E-01 (-0.3976969E-02)
number of electron 560.0000080 magnetization
augmentation part 41.6763536 magnetization
Broyden mixing:
rms(total) = 0.52477E-01 rms(broyden)= 0.51779E-01
rms(prec ) = 0.62576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
2.5491 1.4460 0.9771 0.9771 0.8823 0.8823 0.4483 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77947.31497141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70922661
PAW double counting = 82016.03796696 -81619.50752465
entropy T*S EENTRO = 0.12993097
eigenvalues EBANDS = -5269.33530696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54943364 eV
energy without entropy = -844.67936462 energy(sigma->0) = -844.59274397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.1768450E-02 (-0.2864487E-02)
number of electron 560.0000080 magnetization
augmentation part 41.6723729 magnetization
Broyden mixing:
rms(total) = 0.36903E-01 rms(broyden)= 0.36794E-01
rms(prec ) = 0.46796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
2.5366 1.7854 0.9338 0.9338 1.0277 1.0277 0.5647 0.4455 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77958.32936509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83488286
PAW double counting = 81882.96852274 -81486.41288118
entropy T*S EENTRO = 0.13572092
eigenvalues EBANDS = -5258.47579027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54766519 eV
energy without entropy = -844.68338611 energy(sigma->0) = -844.59290550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3349234E-02 (-0.7609670E-03)
number of electron 560.0000081 magnetization
augmentation part 41.6696251 magnetization
Broyden mixing:
rms(total) = 0.23718E-01 rms(broyden)= 0.23609E-01
rms(prec ) = 0.34602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
2.5447 2.1607 1.1308 1.1308 1.0107 0.9024 0.9024 0.4798 0.4798 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77968.51454414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93592941
PAW double counting = 81752.63361065 -81356.05385196
entropy T*S EENTRO = 0.13951516
eigenvalues EBANDS = -5248.41621991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54431596 eV
energy without entropy = -844.68383112 energy(sigma->0) = -844.59082101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.1031921E-02 (-0.2230637E-02)
number of electron 560.0000081 magnetization
augmentation part 41.6707559 magnetization
Broyden mixing:
rms(total) = 0.52993E-01 rms(broyden)= 0.52635E-01
rms(prec ) = 0.66047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0749
2.5206 2.3952 1.0879 1.0879 1.0504 1.0504 0.7818 0.7818 0.4087 0.4087
0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77981.91172004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01417989
PAW double counting = 81641.47424787 -81244.85541421
entropy T*S EENTRO = 0.14056107
eigenvalues EBANDS = -5235.13844729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54534788 eV
energy without entropy = -844.68590895 energy(sigma->0) = -844.59220157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3053001E-02 (-0.1002797E-02)
number of electron 560.0000081 magnetization
augmentation part 41.6706526 magnetization
Broyden mixing:
rms(total) = 0.21178E-01 rms(broyden)= 0.20470E-01
rms(prec ) = 0.27881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0416
2.5647 2.5647 0.9695 0.9695 1.1063 1.1063 0.8778 0.8778 0.4490 0.4490
0.2498 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77987.96406434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05781200
PAW double counting = 81610.76473354 -81214.14020178
entropy T*S EENTRO = 0.14429385
eigenvalues EBANDS = -5229.13611299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54229488 eV
energy without entropy = -844.68658873 energy(sigma->0) = -844.59039283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1304059E-02 (-0.6334436E-03)
number of electron 560.0000081 magnetization
augmentation part 41.6702183 magnetization
Broyden mixing:
rms(total) = 0.15428E-01 rms(broyden)= 0.15308E-01
rms(prec ) = 0.21125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
2.8730 2.5605 0.9920 0.9920 1.1096 1.1096 1.0711 1.0711 0.5954 0.4855
0.4113 0.2501 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -77993.91419553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08171033
PAW double counting = 81591.19854613 -81194.56309699
entropy T*S EENTRO = 0.14403083
eigenvalues EBANDS = -5223.22183855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54359894 eV
energy without entropy = -844.68762977 energy(sigma->0) = -844.59160922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.2295344E-02 (-0.2141200E-03)
number of electron 560.0000081 magnetization
augmentation part 41.6708528 magnetization
Broyden mixing:
rms(total) = 0.23534E-01 rms(broyden)= 0.23498E-01
rms(prec ) = 0.28396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
3.0825 2.5702 1.5974 0.9743 0.9743 0.9892 0.9892 1.0288 1.0288 0.5246
0.5246 0.2499 0.3674 0.3674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -78001.24955836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10663296
PAW double counting = 81590.75620256 -81194.11252017
entropy T*S EENTRO = 0.14441848
eigenvalues EBANDS = -5215.92231459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54589428 eV
energy without entropy = -844.69031277 energy(sigma->0) = -844.59403378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1943160E-02 (-0.1559364E-03)
number of electron 560.0000081 magnetization
augmentation part 41.6708321 magnetization
Broyden mixing:
rms(total) = 0.77393E-02 rms(broyden)= 0.75845E-02
rms(prec ) = 0.10227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
3.6255 2.5830 2.0675 0.9750 0.9750 1.0441 1.0441 1.0510 0.9465 0.9465
0.5110 0.5110 0.2499 0.3653 0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -78007.36872901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12211230
PAW double counting = 81608.90103843 -81212.25837835
entropy T*S EENTRO = 0.14607581
eigenvalues EBANDS = -5209.82120147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54783744 eV
energy without entropy = -844.69391326 energy(sigma->0) = -844.59652938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3201454E-02 (-0.1181047E-03)
number of electron 560.0000081 magnetization
augmentation part 41.6701243 magnetization
Broyden mixing:
rms(total) = 0.67017E-02 rms(broyden)= 0.65856E-02
rms(prec ) = 0.82289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
4.4260 2.6461 2.4193 0.9800 0.9800 1.2350 1.0865 1.0865 0.9726 0.9726
0.6046 0.5057 0.5057 0.2499 0.3654 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -78012.95047635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13680114
PAW double counting = 81632.43829805 -81235.79931647
entropy T*S EENTRO = 0.14689999
eigenvalues EBANDS = -5204.25449008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55103890 eV
energy without entropy = -844.69793888 energy(sigma->0) = -844.60000556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1847375E-02 (-0.4056968E-04)
number of electron 560.0000081 magnetization
augmentation part 41.6695095 magnetization
Broyden mixing:
rms(total) = 0.54180E-02 rms(broyden)= 0.54128E-02
rms(prec ) = 0.62025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
4.7033 2.6803 2.4989 0.9524 0.9524 1.1429 1.1009 1.1009 0.9978 0.9978
0.7428 0.7428 0.4884 0.4884 0.2499 0.3648 0.3648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -78015.96693634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14358803
PAW double counting = 81645.77957337 -81249.14316963
entropy T*S EENTRO = 0.14690069
eigenvalues EBANDS = -5201.24408722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55288627 eV
energy without entropy = -844.69978696 energy(sigma->0) = -844.60185317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6546269E-03 (-0.1663687E-04)
number of electron 560.0000081 magnetization
augmentation part 41.6700227 magnetization
Broyden mixing:
rms(total) = 0.25992E-02 rms(broyden)= 0.25788E-02
rms(prec ) = 0.30830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
5.2935 2.7032 2.4406 0.9715 0.9715 0.9633 0.9633 1.1671 1.1671 1.0612
1.0612 0.7948 0.7948 0.4969 0.4969 0.2499 0.3652 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -78016.87313796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14188653
PAW double counting = 81649.81232854 -81253.17595602
entropy T*S EENTRO = 0.14679553
eigenvalues EBANDS = -5200.33670235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55354090 eV
energy without entropy = -844.70033642 energy(sigma->0) = -844.60247274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.5555664E-03 (-0.1058842E-04)
number of electron 560.0000081 magnetization
augmentation part 41.6696761 magnetization
Broyden mixing:
rms(total) = 0.30152E-02 rms(broyden)= 0.29959E-02
rms(prec ) = 0.37089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
5.9480 2.7181 2.5258 1.6211 1.1931 1.1931 0.9622 0.9622 1.0543 1.0543
0.9455 0.8396 0.8396 0.7454 0.4967 0.4967 0.2499 0.3652 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -78017.67957632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14267524
PAW double counting = 81648.59207669 -81251.95607850
entropy T*S EENTRO = 0.14662409
eigenvalues EBANDS = -5199.53106251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55409647 eV
energy without entropy = -844.70072056 energy(sigma->0) = -844.60297116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.4554406E-03 (-0.4733840E-05)
number of electron 560.0000081 magnetization
augmentation part 41.6697622 magnetization
Broyden mixing:
rms(total) = 0.88786E-03 rms(broyden)= 0.85969E-03
rms(prec ) = 0.10961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
6.9978 3.1171 2.5586 2.2287 0.9577 0.9577 1.0298 1.0298 1.2108 1.2108
1.0840 0.8777 0.8777 0.7986 0.6845 0.4971 0.4971 0.2499 0.3652 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -78018.35497650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14212897
PAW double counting = 81648.86831801 -81252.23215008
entropy T*S EENTRO = 0.14670729
eigenvalues EBANDS = -5198.85582444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55455191 eV
energy without entropy = -844.70125920 energy(sigma->0) = -844.60345434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.2566615E-03 (-0.1871480E-05)
number of electron 560.0000081 magnetization
augmentation part 41.6698459 magnetization
Broyden mixing:
rms(total) = 0.60695E-03 rms(broyden)= 0.60015E-03
rms(prec ) = 0.72375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
7.3797 3.0859 2.5692 2.5692 0.9596 0.9596 1.0568 1.0568 1.2317 1.1128
1.1128 0.9415 0.9415 0.8726 0.8726 0.6479 0.4971 0.4971 0.2499 0.3652
0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -78018.66417108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14095303
PAW double counting = 81648.82570654 -81252.18968701
entropy T*S EENTRO = 0.14660928
eigenvalues EBANDS = -5198.54546416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55480857 eV
energy without entropy = -844.70141785 energy(sigma->0) = -844.60367833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6473561E-04 (-0.1211077E-05)
number of electron 560.0000081 magnetization
augmentation part 41.6698126 magnetization
Broyden mixing:
rms(total) = 0.92144E-03 rms(broyden)= 0.91627E-03
rms(prec ) = 0.11047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
7.4833 3.2928 2.6256 2.5353 1.4180 1.1842 1.1842 0.9614 0.9614 1.0256
1.0256 1.0572 1.0572 0.8261 0.8261 0.6763 0.6763 0.4971 0.4971 0.2499
0.3652 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -78018.67742825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14160012
PAW double counting = 81647.45976636 -81250.82367075
entropy T*S EENTRO = 0.14648886
eigenvalues EBANDS = -5198.53287447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55487330 eV
energy without entropy = -844.70136216 energy(sigma->0) = -844.60370292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3370900E-04 (-0.4193939E-06)
number of electron 560.0000081 magnetization
augmentation part 41.6698023 magnetization
Broyden mixing:
rms(total) = 0.46177E-03 rms(broyden)= 0.46035E-03
rms(prec ) = 0.52144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
7.6613 3.4838 2.4935 2.4107 2.4107 1.1168 1.1168 0.9579 0.9579 0.9895
0.9895 1.1825 1.0751 1.0751 0.8116 0.8116 0.7468 0.6993 0.4971 0.4971
0.2499 0.3652 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -78018.68711336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14176228
PAW double counting = 81647.33561500 -81250.69958142
entropy T*S EENTRO = 0.14648606
eigenvalues EBANDS = -5198.52332040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55490701 eV
energy without entropy = -844.70139307 energy(sigma->0) = -844.60373570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1815002E-04 (-0.3316670E-06)
number of electron 560.0000081 magnetization
augmentation part 41.6697726 magnetization
Broyden mixing:
rms(total) = 0.30039E-03 rms(broyden)= 0.29389E-03
rms(prec ) = 0.35590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
7.9078 4.2811 2.7093 2.5758 2.1879 1.2644 1.2644 0.9576 0.9576 1.0035
1.0035 1.1433 1.0401 1.0401 0.9784 0.8431 0.8431 0.7627 0.6910 0.4971
0.4971 0.2499 0.3652 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -78018.68935927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14206193
PAW double counting = 81647.35466709 -81250.71875530
entropy T*S EENTRO = 0.14647784
eigenvalues EBANDS = -5198.52126228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55492516 eV
energy without entropy = -844.70140300 energy(sigma->0) = -844.60375111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6961840E-05 (-0.1261195E-06)
number of electron 560.0000081 magnetization
augmentation part 41.6697726 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46018.01407384
-Hartree energ DENC = -78018.68907665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14204191
PAW double counting = 81647.08136034 -81250.44535878
entropy T*S EENTRO = 0.14643981
eigenvalues EBANDS = -5198.52158359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55493212 eV
energy without entropy = -844.70137193 energy(sigma->0) = -844.60374539
--------------------------------------------------------------------------------------------------------
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 -90.1100 2 -90.1180 3 -90.1384 4 -89.9073 5 -89.9658
6 -90.1017 7 -90.3187 8 -90.0337 9 -90.0641 10 -89.9256
11 -89.9061 12 -90.2492 13 -90.0992 14 -90.1164 15 -90.2400
16 -90.0782 17 -91.0260 18 -89.9108 19 -90.1989 20 -90.0671
21 -90.3115 22 -90.0253 23 -89.9911 24 -90.6018 25 -89.9113
26 -90.3689 27 -90.0780 28 -91.0512 29 -90.6762 30 -90.5413
31 -91.0712 32 -75.4598 33 -76.1170 34 -75.9887 35 -76.0518
36 -76.4516 37 -75.9578 38 -75.9788 39 -75.6165 40 -75.9790
41 -76.0842 42 -75.9992 43 -75.7042 44 -75.9827 45 -76.2611
46 -75.9589 47 -76.6095 48 -75.4409 49 -75.9155 50 -75.9398
51 -75.9211 52 -76.4353 53 -76.0525 54 -75.9998 55 -76.1140
56 -75.9854 57 -76.1360 58 -75.9946 59 -76.1741 60 -75.9304
61 -75.8933 62 -76.4164 63 -75.4478 64 -76.2931 65 -75.9478
66 -76.7705 67 -76.4837 68 -76.2241 69 -75.9387 70 -76.4545
71 -75.9966 72 -76.2267 73 -75.9902 74 -76.3843 75 -76.0308
76 -76.5613 77 -76.0768 78 -76.1612 79 -75.4444 80 -75.8957
81 -75.9222 82 -76.3625 83 -76.4865 84 -76.0164 85 -75.9752
86 -76.7909 87 -76.0053 88 -76.3542 89 -76.0020 90 -76.2947
91 -75.9498 92 -76.0681 93 -75.9691 94 -75.9713 95 -76.1672
96 -76.2898 97 -76.1781 98 -76.2315 99 -75.7703 100 -76.0048
101 -76.0836 102 -38.9384 103 -40.6793 104 -38.9505 105 -40.6554
106 -38.9207 107 -40.7063 108 -38.9372 109 -40.7099 110 -40.2278
111 -40.2496 112 -40.4142 113 -40.1019 114 -39.8983 115 -40.3273
116 -40.7357 117 -39.6054
E-fermi : -2.2930 XC(G=0): -6.1395 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2435 2.00000
2 -21.6918 2.00000
3 -21.6295 2.00000
4 -21.5253 2.00000
5 -21.5057 2.00000
6 -21.4212 2.00000
7 -21.3832 2.00000
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12 -21.2518 2.00000
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250 -3.1407 2.00000
251 -3.1246 2.00000
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254 -3.0700 2.00000
255 -3.0294 2.00000
256 -2.9878 2.00001
257 -2.9851 2.00001
258 -2.9758 2.00002
259 -2.9542 2.00003
260 -2.9465 2.00004
261 -2.9388 2.00005
262 -2.9279 2.00007
263 -2.8881 2.00021
264 -2.8787 2.00028
265 -2.8637 2.00041
266 -2.8508 2.00058
267 -2.7822 2.00294
268 -2.7343 2.00776
269 -2.6973 2.01490
270 -2.6636 2.02494
271 -2.6348 2.03632
272 -2.5632 2.06678
273 -2.5359 2.07088
274 -2.5314 2.07057
275 -2.5063 2.06147
276 -2.4912 2.04841
277 -2.4477 1.96604
278 -2.4364 1.93142
279 -2.3910 1.72922
280 -2.3829 1.68213
281 2.4950 -0.00000
282 3.1226 0.00000
283 3.3579 0.00000
284 3.7980 0.00000
285 4.3046 0.00000
286 4.4014 0.00000
287 4.4219 0.00000
288 4.4465 0.00000
289 4.5994 0.00000
290 4.6496 0.00000
291 4.8422 0.00000
292 4.9772 0.00000
293 5.1216 0.00000
294 5.2079 0.00000
295 5.2741 0.00000
296 5.3439 0.00000
297 5.3684 0.00000
298 5.4304 0.00000
299 5.4641 0.00000
300 5.4731 0.00000
301 5.5246 0.00000
302 5.6035 0.00000
303 5.7244 0.00000
304 5.7698 0.00000
305 5.8165 0.00000
306 5.8274 0.00000
307 5.9593 0.00000
308 6.0182 0.00000
309 6.0852 0.00000
310 6.1089 0.00000
311 6.2154 0.00000
312 6.2554 0.00000
313 6.2735 0.00000
314 6.2979 0.00000
315 6.3625 0.00000
316 6.3931 0.00000
317 6.4518 0.00000
318 6.4677 0.00000
319 6.4810 0.00000
320 6.5260 0.00000
321 6.5941 0.00000
322 6.6074 0.00000
323 6.6336 0.00000
324 6.6474 0.00000
325 6.6882 0.00000
326 6.7128 0.00000
327 6.7504 0.00000
328 6.7996 0.00000
329 6.8123 0.00000
330 6.8460 0.00000
331 6.8852 0.00000
332 6.9123 0.00000
333 6.9314 0.00000
334 6.9801 0.00000
335 6.9992 0.00000
336 7.0266 0.00000
337 7.0437 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 57532.14845 57481.14235-68995.46519 -41.48627 350.73201 -83.92837
Hartree 67597.67881 67277.46081-56856.50329 10.70146 387.40162 -55.74601
E(xc) -2609.95011 -2608.43822 -2609.33555 0.69575 -0.15235 -0.15444
Local ************************117961.33353 48.26185 -758.90786 115.23458
n-local -803.13923 -797.09977 -783.75328 -10.55036 -3.98257 -0.30347
augment 336.08938 332.12577 329.48786 0.29728 1.66898 1.60493
Kinetic 10536.24417 10472.17960 10428.02574 3.17701 23.89759 22.81041
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.9436208 -29.8426261 -42.6129972 11.0967270 0.6574300 -0.4823593
in kB -17.2451926 -21.4939018 -30.6916548 7.9923248 0.4735085 -0.3474152
external PRESSURE = -23.1435831 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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0.371E+02 -.944E+02 -.628E+03 -.503E+02 0.910E+02 0.606E+03 0.136E+02 0.383E+01 0.224E+02 -.186E-03 0.690E-04 -.477E-03
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0.454E+02 0.544E+02 -.954E+02 -.513E+02 -.591E+02 0.920E+02 0.577E+01 0.466E+01 0.340E+01 0.291E-04 0.525E-04 -.578E-04
0.471E+02 -.755E+02 -.145E+03 -.520E+02 0.819E+02 0.145E+03 0.497E+01 -.652E+01 0.539E+00 -.539E-04 0.611E-04 -.919E-04
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0.314E+02 -.425E+01 -.197E+03 -.359E+02 0.174E+01 0.204E+03 0.443E+01 0.251E+01 -.652E+01 0.678E-04 -.253E-04 -.453E-04
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-.336E+02 0.975E+00 -.184E+03 0.388E+02 -.237E+01 0.192E+03 -.500E+01 0.181E+01 -.696E+01 -.254E-05 -.476E-04 0.591E-04
0.509E+02 -.531E+02 -.114E+03 -.540E+02 0.550E+02 0.108E+03 0.247E+01 -.149E+01 0.440E+01 -.115E-03 -.631E-05 -.262E-03
-----------------------------------------------------------------------------------------------
-.102E+03 -.757E+02 0.550E+02 0.846E-12 0.000E+00 0.156E-12 0.102E+03 0.757E+02 -.549E+02 -.124E-02 -.129E-02 0.205E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.025588 0.037786 0.010241
3.61639 1.20186 7.19583 -0.062696 -0.047946 0.011934
2.94836 0.85696 14.26140 0.142140 -0.000257 0.179781
0.95336 3.86737 3.50655 -0.025910 -0.003310 0.083382
0.88511 3.71588 10.83686 -0.087771 0.395567 -0.607141
3.39957 3.60760 5.35624 0.011425 0.009212 0.062163
3.34890 3.39519 12.58446 0.160877 0.165418 0.065823
1.23036 6.14443 8.94875 -0.050822 -0.148442 0.102983
3.67381 6.07690 7.18436 0.005270 0.012075 0.112843
3.19369 5.78988 14.48153 0.261513 -0.168685 0.093202
1.08088 8.72505 3.43409 0.013161 -0.015936 0.077188
0.83505 8.52989 10.86021 0.312460 -0.116712 -0.044569
3.47900 8.48857 5.35309 0.000121 -0.047246 0.094020
3.34572 8.17617 12.62849 -0.022061 -0.040291 -0.074098
6.06295 1.68164 9.06016 0.058176 -0.083428 -0.236126
8.44711 0.95776 7.22042 0.081174 -0.002185 -0.025476
7.92921 1.18610 14.44877 -0.198282 0.013852 0.065623
5.78885 3.58967 3.47989 0.011392 0.002991 0.058175
5.82152 4.13223 10.79981 -0.284435 0.871932 -0.302094
8.22723 3.38064 5.37634 0.030622 0.011305 0.092638
8.14184 3.44074 12.55611 0.065436 0.024501 0.005913
6.13485 6.60862 9.02305 -0.042455 -0.075527 0.095993
8.50944 5.88563 7.14719 0.021053 0.034476 0.085669
7.93510 6.38559 15.26024 -0.043563 0.141955 0.053674
5.86005 8.46696 3.45793 0.006620 0.011442 0.074495
5.72428 9.00627 10.85230 0.348568 -0.651674 0.501658
8.32562 8.27961 5.30484 0.008373 -0.017032 0.110277
8.17344 8.34315 12.76165 0.011586 -0.087332 0.025710
9.40236 3.77329 15.24601 0.037733 0.062882 -0.035968
5.28701 2.13157 15.25161 -0.095180 0.145258 -0.060396
5.58378 5.02408 16.59468 -0.636586 -0.111749 -0.741185
0.67119 0.16173 2.42132 -0.008220 -0.013703 -0.030361
0.76780 0.29346 10.27278 -0.114752 0.006699 -0.057405
2.91128 2.35946 6.28834 -0.000751 0.036678 -0.017388
2.94841 1.82454 12.93756 -0.046434 0.063508 -0.024111
1.47831 2.63152 2.52086 0.011545 0.008430 -0.039170
1.49556 2.70844 9.72226 -0.031647 -0.094761 -0.020423
4.04844 4.78404 6.27610 0.013319 -0.107427 -0.061481
3.48268 4.28320 13.95739 0.046929 -0.131196 -0.070721
4.50654 3.02370 4.31286 0.059161 -0.022847 -0.045105
4.34341 3.66693 11.26079 -0.583031 -0.676051 1.380562
2.14386 4.25717 4.55451 -0.073892 0.020806 -0.049915
1.90868 3.96390 12.03867 0.012026 -0.057730 0.049862
2.57870 0.69806 8.34730 0.034776 0.000440 -0.025105
1.46960 0.70012 14.93176 0.009689 0.016160 -0.053962
0.11021 1.42344 7.87481 -0.025195 0.027222 -0.026578
8.73448 2.24868 15.42118 -0.029470 -0.009148 0.034887
0.46855 5.08377 2.57039 0.010095 -0.005508 -0.017994
0.66453 5.14960 10.10374 -0.257542 0.123218 -0.366180
2.97805 7.24526 6.28421 -0.022522 0.083610 -0.066545
3.67585 6.70044 13.19757 0.146832 0.041497 0.181093
1.58928 7.44464 2.49881 0.006400 -0.009559 -0.029073
1.37728 7.59736 9.65529 -0.033146 0.102656 0.059298
4.08337 9.68223 6.28579 0.017606 -0.060378 -0.038789
3.65239 9.19716 13.85657 -0.020396 0.047043 -0.017539
4.61780 7.90053 4.34818 0.055104 0.008967 -0.039300
4.25961 8.49336 11.33067 0.218183 0.051861 -0.173235
2.24916 9.12422 4.50229 -0.067357 0.024984 -0.049031
1.79725 8.42914 12.17440 0.033589 -0.042849 0.001493
2.67365 5.63953 8.39714 0.034139 0.019624 -0.056069
0.25361 6.27231 7.66067 0.004587 0.046462 -0.057585
9.01559 5.25543 15.90842 -0.339974 0.012104 -0.051478
5.41072 9.63904 2.44869 0.023556 -0.016000 -0.024291
5.58200 0.79556 10.34351 0.072336 -0.050449 0.255390
7.93904 1.91280 6.00913 -0.026907 0.061660 -0.025104
7.63809 1.95160 13.02498 0.019323 0.039314 0.005770
6.31234 2.32119 2.53686 -0.011490 -0.002584 -0.029629
6.39338 3.17739 9.61049 0.072658 -0.045839 0.206867
8.53974 4.34863 6.64330 -0.016610 -0.107452 -0.087621
8.96664 4.17811 13.72643 -0.024577 -0.001367 0.015184
9.47558 3.22251 4.35528 0.089026 -0.017140 -0.076323
9.19630 3.19497 11.41241 1.139099 -0.303349 -1.753415
6.95325 3.96298 4.55802 -0.066481 0.019432 -0.048555
6.85438 4.24978 12.05210 0.046013 0.004621 0.054255
7.36775 0.96360 8.43014 -0.103197 0.029615 0.076041
6.50420 0.94994 15.25255 -0.210179 0.486085 0.105662
4.92637 1.82554 7.91693 0.050640 0.019181 0.063029
3.83177 1.44267 15.51808 0.191506 0.123099 -0.025381
5.37401 4.77851 2.47698 0.012051 0.008154 -0.044387
5.70209 5.65574 10.26315 -0.192243 0.038800 -0.315021
8.02405 6.79255 5.89061 -0.021579 0.078548 -0.066768
8.12801 6.99857 13.72002 -0.070330 -0.086270 0.169412
6.35244 7.18407 2.51896 0.015175 0.005868 -0.027585
6.29235 8.10836 9.62738 -0.016348 0.125460 -0.040985
8.64195 9.21814 6.59683 0.001430 -0.067218 -0.055918
8.63681 9.53402 13.90568 0.005628 0.006551 0.014090
9.57290 8.14634 4.28435 0.094934 -0.006641 -0.072189
9.10077 8.08767 11.38626 -0.753575 0.342865 1.716503
7.05564 8.87635 4.48975 -0.083339 0.048193 -0.072421
6.73126 8.83998 12.16305 0.040324 0.003432 0.056801
7.53745 6.07474 8.42896 -0.011515 -0.012326 -0.016332
6.47299 5.63965 15.33118 0.375715 0.466552 0.184579
5.04257 6.65376 7.83014 -0.022666 0.018788 -0.072959
4.02379 5.88918 15.93927 0.609514 -0.867839 -1.199487
5.43931 3.39344 16.25930 -0.428635 0.020390 -0.099563
5.27895 2.62476 13.66544 -0.035572 -0.055321 0.091860
8.08579 7.59581 16.37320 -0.136220 -0.131899 -0.122473
1.18171 3.56516 15.76729 -0.001719 -0.019885 0.006283
1.65161 6.29162 14.68445 0.222034 0.078171 0.218778
6.61361 4.78961 17.89959 -0.654137 0.462038 0.261994
4.29209 6.13735 18.10019 1.229932 -1.442349 1.488325
0.97890 1.10553 2.51757 -0.000138 -0.002801 0.004458
1.91994 2.91559 1.70414 0.007132 -0.012162 0.016830
0.90863 5.97807 2.57133 -0.000483 -0.006052 0.009013
2.02044 7.69333 1.66475 0.001081 -0.011173 0.031078
5.74587 0.83143 2.53578 0.001113 -0.013498 -0.013351
6.68857 2.58671 1.68167 0.000644 -0.006487 0.022394
5.74850 5.70069 2.54215 0.005737 -0.005638 0.006520
6.74205 7.43679 1.66582 0.007347 -0.014216 0.028096
5.99285 2.22196 13.11980 -0.063800 -0.031307 0.070890
0.79238 0.14309 14.50178 -0.075409 -0.041279 -0.018525
7.48484 8.35743 16.28069 0.080096 -0.071951 -0.003680
1.44726 2.62241 15.80463 0.002746 0.020741 -0.012431
1.15105 5.98096 15.45866 -0.014350 -0.004584 0.119779
7.52097 5.12274 17.97813 -0.084595 0.276550 -0.326975
4.83994 5.95699 18.85987 0.242798 0.408146 0.471277
3.91378 6.33637 17.18245 -0.605492 0.429114 -1.278770
-----------------------------------------------------------------------------------
total drift: 0.034982 0.042196 0.046819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.5549321236 eV
energy without entropy= -844.7013719326 energy(sigma->0) = -844.60374539
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.603 0.918 0.465 1.987
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.958 0.477 2.058
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.625 0.990 0.519 2.134
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.473 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.924 0.447 1.987
25 0.629 0.983 0.501 2.112
26 0.616 0.966 0.503 2.084
27 0.617 0.981 0.519 2.116
28 0.600 0.895 0.436 1.931
29 0.623 0.955 0.473 2.051
30 0.620 0.950 0.471 2.041
31 0.592 0.829 0.381 1.802
32 1.239 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 1.238 2.971 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.234 3.000 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.238 3.001 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.240 2.969 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.988 0.006 4.229
51 1.237 2.986 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.242 2.986 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.943 0.006 4.191
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 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 4.260
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 1.242 2.940 0.006 4.188
77 1.231 3.005 0.005 4.241
78 1.243 2.968 0.007 4.219
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 2.966 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.950 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.242 2.962 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.242 2.925 0.005 4.172
95 1.228 2.982 0.004 4.215
96 1.245 2.977 0.010 4.232
97 1.244 2.948 0.011 4.202
98 1.246 2.956 0.011 4.213
99 1.244 2.961 0.010 4.216
100 1.240 2.952 0.009 4.201
101 1.224 3.001 0.008 4.233
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 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.151 0.006 0.000 0.158
116 0.149 0.006 0.000 0.156
117 0.124 0.008 0.000 0.132
--------------------------------------------------
tot 108.04 239.04 15.94 363.02
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1072.509
User time (sec): 855.512
System time (sec): 216.997
Elapsed time (sec): 1073.348
Maximum memory used (kb): 953076.
Average memory used (kb): N/A
Minor page faults: 339592
Major page faults: 0
Voluntary context switches: 26528