./iterations/neb0_image05_iter35_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 07:14:09
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 0.089 0.609- 55 1.63 35 1.63 45 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 1.63 43 1.64 35 1.65 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 0.331 0.592 0.617- 39 1.61 99 1.63 51 1.63 94 1.66
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- 51 1.62 55 1.62 57 1.62 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 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 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 0.656 0.652- 92 1.61 97 1.63 82 1.66 62 1.68
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 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.68
30 0.541 0.222 0.651- 95 1.60 78 1.62 96 1.65 76 1.68
31 0.569 0.515 0.706- 95 1.64 92 1.66 100 1.67 94 1.74 101 2.19
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 0.188 0.553- 3 1.63 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 0.358 0.437 0.596- 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 1.68
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 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
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 0.380 0.689 0.565- 14 1.62 10 1.63
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 14 1.62 3 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 0.864 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 0.922 0.538 0.679- 29 1.66 24 1.68
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- 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 0.704 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 0.104 0.652- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.662- 30 1.62 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 1.64 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 0.886 0.979 0.594- 17 1.67 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 0.656- 24 1.61 31 1.66
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.425 0.592 0.677- 10 1.66 31 1.74
95 0.550 0.350 0.693- 30 1.60 31 1.64
96 0.541 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.175 0.646 0.629- 114 0.97 10 1.63
100 0.667 0.503 0.764- 115 0.97 31 1.67
101 0.444 0.608 0.773- 116 0.99 117 1.09 31 2.19
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 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.674- 98 0.98
114 0.119 0.614 0.661- 99 0.97
115 0.763 0.529 0.764- 100 0.97
116 0.502 0.622 0.808- 101 0.99
117 0.408 0.649 0.732- 101 1.09
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
0.303404860 0.088752340 0.608802940
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343704630 0.347683230 0.537068190
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.330517130 0.591591310 0.617480520
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343650590 0.838689220 0.539262800
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811805930 0.122467160 0.617111270
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836135720 0.353229000 0.536073250
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814146040 0.656308510 0.651587140
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838994430 0.855288100 0.545145450
0.964620220 0.387664230 0.650853200
0.541069730 0.222215580 0.650815020
0.569045560 0.515230890 0.706013350
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302318530 0.187845820 0.552542990
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.358145440 0.437476490 0.595589900
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196211240 0.406610660 0.513839370
0.264636230 0.071637870 0.356300840
0.150857240 0.071721930 0.637030110
0.011309780 0.146078830 0.336132900
0.895942470 0.231042950 0.658401390
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.379945860 0.688750240 0.564546590
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374590530 0.943902780 0.591310960
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184731790 0.863972390 0.519515720
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.921691110 0.538480230 0.678886580
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.784067140 0.200624090 0.556042220
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920342450 0.429106120 0.585935330
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703745880 0.436315350 0.514472650
0.756106810 0.098888730 0.359836870
0.665644460 0.103576370 0.651755170
0.505562790 0.187344010 0.337930610
0.394219000 0.148555770 0.662398890
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834121180 0.718009120 0.585950050
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.885637150 0.978862410 0.593766980
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691110180 0.907157570 0.519260090
0.773522520 0.623413830 0.359786520
0.665904470 0.584070690 0.655504190
0.517488120 0.682834440 0.334225970
0.424596380 0.592093920 0.676617680
0.550303770 0.350457050 0.693047790
0.541294750 0.269281770 0.583247460
0.829115250 0.778814710 0.698805510
0.121225420 0.366105100 0.673022160
0.175184600 0.646203780 0.629143050
0.667141550 0.503142710 0.764201350
0.443831800 0.608495100 0.773188570
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
0.614290420 0.227395170 0.560283660
0.080675200 0.014492530 0.618982180
0.768858770 0.857403770 0.694914810
0.148609430 0.269167940 0.674499640
0.118625030 0.613855450 0.660528540
0.762882970 0.529141120 0.763822580
0.502039130 0.621591990 0.807639500
0.407618020 0.648649280 0.732463220
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
0.30340486 0.08875234 0.60880294
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34370463 0.34768323 0.53706819
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33051713 0.59159131 0.61748052
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34365059 0.83868922 0.53926280
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81180593 0.12246716 0.61711127
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83613572 0.35322900 0.53607325
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81414604 0.65630851 0.65158714
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83899443 0.85528810 0.54514545
0.96462022 0.38766423 0.65085320
0.54106973 0.22221558 0.65081502
0.56904556 0.51523089 0.70601335
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30231853 0.18784582 0.55254299
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35814544 0.43747649 0.59558990
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19621124 0.40661066 0.51383937
0.26463623 0.07163787 0.35630084
0.15085724 0.07172193 0.63703011
0.01130978 0.14607883 0.33613290
0.89594247 0.23104295 0.65840139
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37994586 0.68875024 0.56454659
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37459053 0.94390278 0.59131096
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18473179 0.86397239 0.51951572
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92169111 0.53848023 0.67888658
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78406714 0.20062409 0.55604222
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92034245 0.42910612 0.58593533
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70374588 0.43631535 0.51447265
0.75610681 0.09888873 0.35983687
0.66564446 0.10357637 0.65175517
0.50556279 0.18734401 0.33793061
0.39421900 0.14855577 0.66239889
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83412118 0.71800912 0.58595005
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88563715 0.97886241 0.59376698
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69111018 0.90715757 0.51926009
0.77352252 0.62341383 0.35978652
0.66590447 0.58407069 0.65550419
0.51748812 0.68283444 0.33422597
0.42459638 0.59209392 0.67661768
0.55030377 0.35045705 0.69304779
0.54129475 0.26928177 0.58324746
0.82911525 0.77881471 0.69880551
0.12122542 0.36610510 0.67302216
0.17518460 0.64620378 0.62914305
0.66714155 0.50314271 0.76420135
0.44383180 0.60849510 0.77318857
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
0.61429042 0.22739517 0.56028366
0.08067520 0.01449253 0.61898218
0.76885877 0.85740377 0.69491481
0.14860943 0.26916794 0.67449964
0.11862503 0.61385545 0.66052854
0.76288297 0.52914112 0.76382258
0.50203913 0.62159199 0.80763950
0.40761802 0.64864928 0.73246322
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95647405 0.86483120 14.26284046
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34916790 3.38793665 12.58226169
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.22066468 5.76465503 14.46613603
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34864132 8.17245614 12.63367631
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91049676 1.19335920 14.45748536
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14757402 3.44197641 12.55895256
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93329954 6.39528014 15.26517501
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17543020 8.33420094 12.77149316
9.39956810 3.77752431 15.24798050
5.27235659 2.16533972 15.24708603
5.54496203 5.02057467 16.54025484
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94588850 1.83042978 12.94480036
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48988377 4.26291091 13.95328959
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91194511 3.96214439 12.03806433
2.57870011 0.69806233 8.34730206
1.47000122 0.69888144 14.92413757
0.11020612 1.42343886 7.87481402
8.73035013 2.25135644 15.42481708
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.70231404 6.71140274 13.22601686
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65012999 9.19769074 13.85304395
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80008568 8.41882344 12.17104804
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98125312 5.24712367 15.90473755
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.64020111 1.95494533 13.02677920
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96811134 4.18134735 13.72710541
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85752505 4.25159639 12.05290061
7.36774671 0.96360343 8.43014304
6.48625262 1.00928129 15.26911156
4.92636561 1.82553998 7.91693019
3.84139609 1.44757496 15.51846923
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12794370 6.99651063 13.72745027
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.62993179 9.53834856 13.91058280
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73439875 8.83963365 12.16505923
7.53745096 6.07474385 8.42896346
6.48878625 5.69137171 15.35694240
5.04256984 6.65375729 7.83013907
4.13740300 5.76955263 15.85158249
5.36233603 3.41496564 16.23650185
5.27454926 2.62396774 13.66413485
8.07916431 7.58901975 16.37139187
1.18125928 3.56744525 15.76734780
1.70705480 6.29681642 14.73936205
6.50084075 4.90278357 17.90346468
4.32483909 5.92937097 18.11401440
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
5.98584243 2.21581130 13.12614630
0.78612496 0.14121985 14.50131644
7.49200589 8.35481670 16.28024180
1.44809784 2.62285854 15.80196173
1.15592025 5.98160394 15.47465127
7.43377578 5.15612040 17.89459098
4.89202994 6.05699126 18.92111976
3.97196042 6.32064615 17.15991393
--------------------------------------------------------------------------------------------------------
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 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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 1349
Maximum index for augmentation-charges 1362 (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) : 0.4240230E+04 (-0.2386187E+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 = 46155.15851842
-Hartree energ DENC = -76262.49701606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30372057
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00345615
eigenvalues EBANDS = -1925.79814219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.23045330 eV
energy without entropy = 4240.22699715 energy(sigma->0) = 4240.22930125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4666716E+04 (-0.4571610E+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 = 46155.15851842
-Hartree energ DENC = -76262.49701606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30372057
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01093325
eigenvalues EBANDS = -6592.52128601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.48521342 eV
energy without entropy = -426.49614667 energy(sigma->0) = -426.48885784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151112E+03 (-0.5128401E+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 = 46155.15851842
-Hartree energ DENC = -76262.49701606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30372057
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163286
eigenvalues EBANDS = -7107.63321673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.59644453 eV
energy without entropy = -941.60807739 energy(sigma->0) = -941.60032215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233682E+02 (-0.1229024E+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 = 46155.15851842
-Hartree energ DENC = -76262.49701606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30372057
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163322
eigenvalues EBANDS = -7119.97003879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.93326624 eV
energy without entropy = -953.94489946 energy(sigma->0) = -953.93714398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4053191E+00 (-0.4047706E+00)
number of electron 560.0000104 magnetization
augmentation part 51.9199907 magnetization
Broyden mixing:
rms(total) = 0.81205E+01 rms(broyden)= 0.81149E+01
rms(prec ) = 0.84325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -76262.49701606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30372057
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163176
eigenvalues EBANDS = -7120.37535643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.33858534 eV
energy without entropy = -954.35021709 energy(sigma->0) = -954.34246259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081717E+03 (-0.4703669E+02)
number of electron 560.0000088 magnetization
augmentation part 42.2815149 magnetization
Broyden mixing:
rms(total) = 0.37540E+01 rms(broyden)= 0.37517E+01
rms(prec ) = 0.37869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -77576.95687743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.11323279
PAW double counting = 45873.20194587 -45476.61512307
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -5757.79735719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16689274 eV
energy without entropy = -846.17848962 energy(sigma->0) = -846.17075837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4571081E+00 (-0.1460349E+01)
number of electron 560.0000088 magnetization
augmentation part 41.5887137 magnetization
Broyden mixing:
rms(total) = 0.14561E+01 rms(broyden)= 0.14559E+01
rms(prec ) = 0.14844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.2769 1.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -77793.83406482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.21589135
PAW double counting = 65471.81437796 -65074.94476935
entropy T*S EENTRO = 0.01159892
eigenvalues EBANDS = -5551.84850809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70978462 eV
energy without entropy = -845.72138354 energy(sigma->0) = -845.71365093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3486874E+00 (-0.9738626E-01)
number of electron 560.0000087 magnetization
augmentation part 41.8058986 magnetization
Broyden mixing:
rms(total) = 0.59473E+00 rms(broyden)= 0.59471E+00
rms(prec ) = 0.61264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
1.0862 1.0862 2.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -77898.71308160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10766839
PAW double counting = 75408.49683153 -75011.68098257
entropy T*S EENTRO = 0.01163445
eigenvalues EBANDS = -5450.45885686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.36109726 eV
energy without entropy = -845.37273171 energy(sigma->0) = -845.36497541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6827788E-01 (-0.4288987E-01)
number of electron 560.0000087 magnetization
augmentation part 41.7279473 magnetization
Broyden mixing:
rms(total) = 0.86322E-01 rms(broyden)= 0.86276E-01
rms(prec ) = 0.98953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
2.5183 1.0348 1.0348 1.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78034.27506650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03730081
PAW double counting = 83274.24128942 -82878.00980212
entropy T*S EENTRO = 0.01170139
eigenvalues EBANDS = -5320.17393178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29281938 eV
energy without entropy = -845.30452077 energy(sigma->0) = -845.29671984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3780472E-02 (-0.6712057E-02)
number of electron 560.0000087 magnetization
augmentation part 41.6890530 magnetization
Broyden mixing:
rms(total) = 0.57656E-01 rms(broyden)= 0.57627E-01
rms(prec ) = 0.68325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
2.5575 1.6643 1.0236 1.0236 0.6971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78061.10303822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56153576
PAW double counting = 82822.53417316 -82426.26046570
entropy T*S EENTRO = 0.01175878
eigenvalues EBANDS = -5293.90869210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28903890 eV
energy without entropy = -845.30079768 energy(sigma->0) = -845.29295849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6013000E-02 (-0.7080463E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7010489 magnetization
Broyden mixing:
rms(total) = 0.31610E-01 rms(broyden)= 0.31606E-01
rms(prec ) = 0.43262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
2.5019 2.2703 1.0309 1.0309 1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78076.31348248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70256594
PAW double counting = 82607.73334848 -82211.37367509
entropy T*S EENTRO = 0.01187245
eigenvalues EBANDS = -5278.91934463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28302590 eV
energy without entropy = -845.29489836 energy(sigma->0) = -845.28698339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5717513E-02 (-0.6771033E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7013271 magnetization
Broyden mixing:
rms(total) = 0.12307E-01 rms(broyden)= 0.12294E-01
rms(prec ) = 0.23745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
2.9633 2.5086 1.1586 1.1586 0.9333 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78098.34707798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85800346
PAW double counting = 82289.66595076 -81893.23727310
entropy T*S EENTRO = 0.01224925
eigenvalues EBANDS = -5257.10485019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.27730839 eV
energy without entropy = -845.28955764 energy(sigma->0) = -845.28139148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.3671342E-03 (-0.5170032E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7067671 magnetization
Broyden mixing:
rms(total) = 0.14402E-01 rms(broyden)= 0.14394E-01
rms(prec ) = 0.19566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
3.1635 2.5401 1.1658 1.1658 1.1903 1.1544 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78116.56129957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95018163
PAW double counting = 82199.79610610 -81803.31741841
entropy T*S EENTRO = 0.01295052
eigenvalues EBANDS = -5239.03315095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.27694126 eV
energy without entropy = -845.28989178 energy(sigma->0) = -845.28125810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3443068E-02 (-0.3817879E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7044641 magnetization
Broyden mixing:
rms(total) = 0.97889E-02 rms(broyden)= 0.97752E-02
rms(prec ) = 0.13148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5986
3.4799 2.4738 2.1165 1.1636 1.1636 1.0582 0.9206 1.0056 1.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78128.20907368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99013368
PAW double counting = 82254.81576165 -81858.34144932
entropy T*S EENTRO = 0.01371787
eigenvalues EBANDS = -5227.42516395
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28038432 eV
energy without entropy = -845.29410219 energy(sigma->0) = -845.28495695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.4554721E-02 (-0.1356041E-03)
number of electron 560.0000088 magnetization
augmentation part 41.7033098 magnetization
Broyden mixing:
rms(total) = 0.44633E-02 rms(broyden)= 0.44434E-02
rms(prec ) = 0.65811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7197
4.8394 2.7483 2.4451 1.0906 1.0906 1.0967 1.0967 0.8965 0.9465 0.9465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78139.14216040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02162400
PAW double counting = 82341.86021027 -81945.39115798
entropy T*S EENTRO = 0.01503985
eigenvalues EBANDS = -5216.52418419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28493905 eV
energy without entropy = -845.29997889 energy(sigma->0) = -845.28995233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.2245475E-02 (-0.7763078E-04)
number of electron 560.0000088 magnetization
augmentation part 41.7016350 magnetization
Broyden mixing:
rms(total) = 0.50790E-02 rms(broyden)= 0.50535E-02
rms(prec ) = 0.63074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6015
4.9271 2.7339 2.4527 1.0798 1.0798 1.0834 1.0834 0.9228 0.9228 0.8568
0.4739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78145.07917662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03212220
PAW double counting = 82355.30420198 -81958.83931957
entropy T*S EENTRO = 0.01672399
eigenvalues EBANDS = -5210.59742592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28718452 eV
energy without entropy = -845.30390851 energy(sigma->0) = -845.29275918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2650151E-03 (-0.3892317E-04)
number of electron 560.0000088 magnetization
augmentation part 41.7020101 magnetization
Broyden mixing:
rms(total) = 0.51607E-02 rms(broyden)= 0.51524E-02
rms(prec ) = 0.65108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
4.9840 2.7576 2.4578 1.0390 1.0390 1.0955 1.0955 0.9403 0.9403 0.8523
0.6709 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78145.57177290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03059226
PAW double counting = 82352.34440824 -81955.87904611
entropy T*S EENTRO = 0.01738395
eigenvalues EBANDS = -5210.10470440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28744954 eV
energy without entropy = -845.30483349 energy(sigma->0) = -845.29324419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) : 0.2104447E-04 (-0.1770381E-05)
number of electron 560.0000088 magnetization
augmentation part 41.7019159 magnetization
Broyden mixing:
rms(total) = 0.53793E-02 rms(broyden)= 0.53792E-02
rms(prec ) = 0.66103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5933
5.2388 1.6940 2.8094 2.4648 0.9256 0.9256 1.0542 1.0542 1.1185 1.1185
0.8844 0.8844 0.5399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78145.47537806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03036421
PAW double counting = 82353.76017946 -81957.29502278
entropy T*S EENTRO = 0.01714996
eigenvalues EBANDS = -5210.20041070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28742849 eV
energy without entropy = -845.30457845 energy(sigma->0) = -845.29314514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) : 0.7866387E-05 (-0.1491286E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7015437 magnetization
Broyden mixing:
rms(total) = 0.64326E-02 rms(broyden)= 0.64186E-02
rms(prec ) = 0.71835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6020
5.3845 2.5317 2.7941 2.4615 0.9647 0.9647 1.0629 1.0629 1.1574 1.0898
0.9119 0.9119 0.5653 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78144.86344448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03020657
PAW double counting = 82352.27032930 -81955.80448708
entropy T*S EENTRO = 0.01549951
eigenvalues EBANDS = -5210.81121386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28742062 eV
energy without entropy = -845.30292013 energy(sigma->0) = -845.29258713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) :-0.2326095E-03 (-0.2301601E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7016026 magnetization
Broyden mixing:
rms(total) = 0.70462E-02 rms(broyden)= 0.70382E-02
rms(prec ) = 0.76626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
5.4839 3.1262 2.7915 2.4766 0.9831 0.9831 1.0825 1.0825 1.1120 1.1120
0.9042 0.9042 0.6602 0.6602 0.5114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78144.36908787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02809672
PAW double counting = 82345.66009097 -81949.19294999
entropy T*S EENTRO = 0.01440832
eigenvalues EBANDS = -5211.30390079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28765323 eV
energy without entropy = -845.30206155 energy(sigma->0) = -845.29245601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) :-0.1402227E-03 (-0.1193257E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7016614 magnetization
Broyden mixing:
rms(total) = 0.72927E-02 rms(broyden)= 0.72893E-02
rms(prec ) = 0.78885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
5.4926 2.5460 2.7914 2.4780 0.9730 0.9730 1.1125 1.1125 1.0771 1.0771
0.9006 0.9006 0.7198 0.7198 0.5772 0.6504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78143.82225914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02733936
PAW double counting = 82345.96804384 -81949.50047885
entropy T*S EENTRO = 0.01367924
eigenvalues EBANDS = -5211.84980731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28779346 eV
energy without entropy = -845.30147270 energy(sigma->0) = -845.29235320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2249033E-04 (-0.1052104E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7017344 magnetization
Broyden mixing:
rms(total) = 0.62950E-02 rms(broyden)= 0.62946E-02
rms(prec ) = 0.69561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
5.4856 2.7861 2.4776 1.8442 1.8442 0.9696 0.9696 1.0827 1.0827 1.1092
1.1092 0.9049 0.9049 0.7324 0.7324 0.6023 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78144.33722534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02793179
PAW double counting = 82347.15485457 -81950.68764067
entropy T*S EENTRO = 0.01420343
eigenvalues EBANDS = -5211.33558415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28777097 eV
energy without entropy = -845.30197439 energy(sigma->0) = -845.29250544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) : 0.1110534E-04 (-0.2292134E-05)
number of electron 560.0000087 magnetization
augmentation part 41.7017368 magnetization
Broyden mixing:
rms(total) = 0.62631E-02 rms(broyden)= 0.62629E-02
rms(prec ) = 0.69111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
5.5707 2.3022 2.3022 2.7931 2.4790 1.1178 1.1178 1.0723 1.0723 1.0270
1.0270 0.8552 0.8552 0.9005 0.9005 0.5258 0.4562 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78144.41754057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02798882
PAW double counting = 82347.01897004 -81950.55178433
entropy T*S EENTRO = 0.01431332
eigenvalues EBANDS = -5211.25539656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28775986 eV
energy without entropy = -845.30207319 energy(sigma->0) = -845.29253097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.3392188E-03 (-0.8781369E-06)
number of electron 560.0000087 magnetization
augmentation part 41.7018234 magnetization
Broyden mixing:
rms(total) = 0.61954E-02 rms(broyden)= 0.61951E-02
rms(prec ) = 0.67997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7072
6.2216 3.6645 3.6645 2.8836 2.4864 1.8848 0.8624 0.8624 1.0943 1.0943
1.1727 1.1727 1.0555 1.0555 0.8809 0.6939 0.6204 0.6204 0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78144.85063194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02608054
PAW double counting = 82342.54258496 -81946.07561957
entropy T*S EENTRO = 0.01452694
eigenvalues EBANDS = -5210.82072942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28809908 eV
energy without entropy = -845.30262602 energy(sigma->0) = -845.29294139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4893
total energy-change (2. order) : 0.2606330E-02 (-0.3908249E-03)
number of electron 560.0000088 magnetization
augmentation part 41.7033551 magnetization
Broyden mixing:
rms(total) = 0.29240E-01 rms(broyden)= 0.28919E-01
rms(prec ) = 0.33574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6030
6.3035 3.3917 3.3917 2.8919 2.4862 1.7804 1.2175 1.2175 1.0689 1.0689
1.0547 1.0547 0.8899 0.8899 0.8791 0.6884 0.6241 0.6241 0.4421 0.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78152.13964762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02262696
PAW double counting = 82322.11025577 -81925.64721946
entropy T*S EENTRO = 0.02975326
eigenvalues EBANDS = -5203.53695107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28549275 eV
energy without entropy = -845.31524601 energy(sigma->0) = -845.29541050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1164812E-02 (-0.1952237E-03)
number of electron 560.0000088 magnetization
augmentation part 41.7030417 magnetization
Broyden mixing:
rms(total) = 0.24356E-01 rms(broyden)= 0.24351E-01
rms(prec ) = 0.28520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
6.4255 3.5707 3.5707 2.8946 2.4767 1.9347 1.1535 1.1535 1.0954 1.0954
1.0682 1.0682 0.8829 0.8829 0.8842 0.6913 0.6640 0.6640 0.4246 0.1703
0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78151.32886205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02258410
PAW double counting = 82326.46863831 -81930.00581679
entropy T*S EENTRO = 0.02782373
eigenvalues EBANDS = -5204.34671429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28665756 eV
energy without entropy = -845.31448130 energy(sigma->0) = -845.29593214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7102336E-03 (-0.1555178E-04)
number of electron 560.0000088 magnetization
augmentation part 41.7031325 magnetization
Broyden mixing:
rms(total) = 0.26129E-01 rms(broyden)= 0.26126E-01
rms(prec ) = 0.30637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
6.5777 3.5557 3.5557 2.9174 2.4730 2.0342 0.8717 0.8717 1.1138 1.1138
1.0942 1.0942 1.0802 1.0802 0.8924 0.6882 0.6882 0.6668 0.4280 0.2640
0.2187 0.2187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78151.92205085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02288843
PAW double counting = 82325.08700861 -81928.62435463
entropy T*S EENTRO = 0.02923354
eigenvalues EBANDS = -5203.75436183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28594733 eV
energy without entropy = -845.31518087 energy(sigma->0) = -845.29569184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) : 0.7283732E-03 (-0.1123460E-04)
number of electron 560.0000088 magnetization
augmentation part 41.7031415 magnetization
Broyden mixing:
rms(total) = 0.25588E-01 rms(broyden)= 0.25587E-01
rms(prec ) = 0.30018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
6.6340 3.4268 3.4268 2.9278 2.4729 2.0365 1.1491 1.1491 1.0623 1.0623
1.0686 1.0686 0.8760 0.8760 0.8832 0.6942 0.6942 0.6525 0.5522 0.4308
0.3008 0.3008 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78152.65118984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02315314
PAW double counting = 82324.72180891 -81928.25949173
entropy T*S EENTRO = 0.03025679
eigenvalues EBANDS = -5203.02544564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28521896 eV
energy without entropy = -845.31547574 energy(sigma->0) = -845.29530455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.3337604E-03 (-0.4078788E-05)
number of electron 560.0000088 magnetization
augmentation part 41.7030405 magnetization
Broyden mixing:
rms(total) = 0.25532E-01 rms(broyden)= 0.25532E-01
rms(prec ) = 0.29989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
6.7457 2.9756 2.9756 2.9386 2.4823 1.6199 2.1271 1.1346 1.1346 1.0640
1.0640 1.0627 1.0627 0.8651 0.8651 0.8796 0.6966 0.6791 0.6791 0.4734
0.4734 0.4277 0.2892 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78152.42321159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02320158
PAW double counting = 82328.07125466 -81931.60907934
entropy T*S EENTRO = 0.02962476
eigenvalues EBANDS = -5203.25303221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28555272 eV
energy without entropy = -845.31517748 energy(sigma->0) = -845.29542764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4677
total energy-change (2. order) :-0.1630674E-02 (-0.5244022E-04)
number of electron 560.0000088 magnetization
augmentation part 41.7030595 magnetization
Broyden mixing:
rms(total) = 0.21791E-01 rms(broyden)= 0.21775E-01
rms(prec ) = 0.25427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
6.8441 2.9283 2.9283 2.9373 2.0851 2.5239 2.1917 1.1223 1.1223 1.1095
1.1095 1.0567 1.0567 0.8486 0.8486 0.8989 0.6788 0.6788 0.6580 0.5391
0.5391 0.4687 0.3794 0.3351 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78151.38415048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02177196
PAW double counting = 82334.43973228 -81937.97673764
entropy T*S EENTRO = 0.02610419
eigenvalues EBANDS = -5204.28959311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28718339 eV
energy without entropy = -845.31328758 energy(sigma->0) = -845.29588479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2049165E-03 (-0.3324332E-04)
number of electron 560.0000088 magnetization
augmentation part 41.7031342 magnetization
Broyden mixing:
rms(total) = 0.23530E-01 rms(broyden)= 0.23529E-01
rms(prec ) = 0.27218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4152
6.8679 2.9309 2.9309 2.9491 2.2510 2.5143 2.1697 1.1216 1.1216 1.0717
1.0717 1.1037 1.1037 0.8463 0.8463 0.8950 0.5887 0.5887 0.6839 0.6839
0.6628 0.4475 0.3688 0.3688 0.3030 0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78151.60779776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02240823
PAW double counting = 82335.87359926 -81939.41078535
entropy T*S EENTRO = 0.02628640
eigenvalues EBANDS = -5204.06678849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28738831 eV
energy without entropy = -845.31367470 energy(sigma->0) = -845.29615044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.5124567E-03 (-0.3697541E-05)
number of electron 560.0000088 magnetization
augmentation part 41.7029817 magnetization
Broyden mixing:
rms(total) = 0.20227E-01 rms(broyden)= 0.20221E-01
rms(prec ) = 0.23462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
7.2084 3.9286 2.4992 2.4992 2.9810 2.6423 2.2543 1.3884 1.0353 1.0353
1.0553 1.0553 0.9972 0.9302 0.9219 0.9219 0.8688 0.8688 0.7023 0.7023
0.6456 0.6456 0.5878 0.5878 0.4117 0.3435 0.3435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78151.14792531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02336507
PAW double counting = 82334.84393418 -81938.38114975
entropy T*S EENTRO = 0.02493681
eigenvalues EBANDS = -5204.52675116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28790076 eV
energy without entropy = -845.31283757 energy(sigma->0) = -845.29621303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4803
total energy-change (2. order) :-0.1770588E-02 (-0.1382299E-03)
number of electron 560.0000088 magnetization
augmentation part 41.7020989 magnetization
Broyden mixing:
rms(total) = 0.51777E-02 rms(broyden)= 0.43335E-02
rms(prec ) = 0.49375E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
7.6420 4.8588 3.3383 2.2372 2.2372 2.6506 2.4575 1.3986 1.1363 1.1363
1.1125 1.1125 1.0391 1.0391 0.8928 0.8928 0.6652 0.6652 0.8726 0.7746
0.7746 0.7111 0.5338 0.5338 0.5587 0.4142 0.3455 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78148.01455391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02488263
PAW double counting = 82339.53051636 -81943.06668962
entropy T*S EENTRO = 0.01585267
eigenvalues EBANDS = -5207.65536889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28967135 eV
energy without entropy = -845.30552402 energy(sigma->0) = -845.29495557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.8673237E-03 (-0.2751007E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7021416 magnetization
Broyden mixing:
rms(total) = 0.67190E-02 rms(broyden)= 0.66100E-02
rms(prec ) = 0.72645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
7.6609 4.9241 3.4211 2.2331 2.2331 2.6923 2.4620 1.4313 1.0834 1.0834
1.1140 1.1140 1.0332 1.0332 0.9049 0.9049 0.6587 0.6587 0.7968 0.7968
0.8325 0.7523 0.5093 0.5093 0.4943 0.4276 0.3457 0.3457 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78145.70357207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02120460
PAW double counting = 82344.19082850 -81947.72578688
entropy T*S EENTRO = 0.01293518
eigenvalues EBANDS = -5209.96183742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29053868 eV
energy without entropy = -845.30347386 energy(sigma->0) = -845.29485040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2940819E-03 (-0.1271351E-03)
number of electron 560.0000087 magnetization
augmentation part 41.7022284 magnetization
Broyden mixing:
rms(total) = 0.97646E-02 rms(broyden)= 0.97590E-02
rms(prec ) = 0.10484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
7.6584 4.9525 3.4154 2.2249 2.2249 2.6891 2.4613 1.4484 1.0838 1.0838
1.1119 1.1119 1.0357 1.0357 0.9052 0.9052 0.6579 0.6579 0.7999 0.7999
0.8385 0.7305 0.5084 0.5084 0.5015 0.4244 0.3459 0.3459 0.0841 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78145.18389832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02080271
PAW double counting = 82344.15441840 -81947.68929788
entropy T*S EENTRO = 0.01263653
eigenvalues EBANDS = -5210.48118362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29083276 eV
energy without entropy = -845.30346929 energy(sigma->0) = -845.29504493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.5088157E-04 (-0.6276308E-05)
number of electron 560.0000087 magnetization
augmentation part 41.7022246 magnetization
Broyden mixing:
rms(total) = 0.10369E-01 rms(broyden)= 0.10368E-01
rms(prec ) = 0.11114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
7.6437 4.9717 3.4163 2.2244 2.2244 2.6957 2.4500 1.4569 1.0794 1.0794
1.1098 1.1098 1.0329 1.0329 0.9024 0.9024 0.6585 0.6585 0.8413 0.7992
0.7992 0.7105 0.5058 0.5058 0.5178 0.4212 0.1691 0.1691 0.3462 0.3462
0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78145.02907915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02067614
PAW double counting = 82344.71780640 -81948.25264420
entropy T*S EENTRO = 0.01255359
eigenvalues EBANDS = -5210.63588583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29088364 eV
energy without entropy = -845.30343723 energy(sigma->0) = -845.29506817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1060980E-04 (-0.7063478E-06)
number of electron 560.0000087 magnetization
augmentation part 41.7022270 magnetization
Broyden mixing:
rms(total) = 0.10556E-01 rms(broyden)= 0.10556E-01
rms(prec ) = 0.11313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
7.6425 4.9480 3.4194 2.2311 2.2311 2.7003 2.4484 1.4530 1.0806 1.0806
1.1107 1.1107 1.0323 1.0323 0.9046 0.9046 0.6568 0.6568 0.8373 0.7928
0.7928 0.7207 0.2229 0.5004 0.5004 0.5188 0.4199 0.3468 0.3468 0.2776
0.2776 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78144.97483544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02068929
PAW double counting = 82344.77335511 -81948.30816911
entropy T*S EENTRO = 0.01252942
eigenvalues EBANDS = -5210.69015292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29089425 eV
energy without entropy = -845.30342366 energy(sigma->0) = -845.29507072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1390426E-04 (-0.1146853E-06)
number of electron 560.0000087 magnetization
augmentation part 41.7022407 magnetization
Broyden mixing:
rms(total) = 0.10630E-01 rms(broyden)= 0.10630E-01
rms(prec ) = 0.11379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
7.6441 5.0006 3.4260 2.6910 2.4511 2.2157 2.2157 1.4333 1.0873 1.0873
1.1133 1.1133 1.0331 1.0331 0.9083 0.9083 0.5272 0.5272 0.6608 0.6608
0.8382 0.7836 0.7836 0.7304 0.5252 0.4842 0.4842 0.4187 0.4078 0.4078
0.3444 0.3444 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78145.04968456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02071641
PAW double counting = 82344.69429570 -81948.22913987
entropy T*S EENTRO = 0.01256572
eigenvalues EBANDS = -5210.61532316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29088034 eV
energy without entropy = -845.30344606 energy(sigma->0) = -845.29506892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.5462334E-04 (-0.6513561E-06)
number of electron 560.0000087 magnetization
augmentation part 41.7022014 magnetization
Broyden mixing:
rms(total) = 0.10449E-01 rms(broyden)= 0.10449E-01
rms(prec ) = 0.11232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
7.6449 5.2030 3.4297 2.7218 2.4487 2.1247 2.1247 1.1548 1.1548 1.4142
1.0558 1.0558 1.1079 1.1079 1.0310 1.0310 0.9326 0.9326 0.6579 0.6579
0.8292 0.7949 0.7949 0.6824 0.5531 0.5531 0.5718 0.5239 0.5239 0.4402
0.4080 0.3451 0.3451 0.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78144.70573576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02039040
PAW double counting = 82344.35546850 -81947.89017087
entropy T*S EENTRO = 0.01241575
eigenvalues EBANDS = -5210.95899239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29093497 eV
energy without entropy = -845.30335072 energy(sigma->0) = -845.29507355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.9565116E-04 (-0.7588474E-05)
number of electron 560.0000087 magnetization
augmentation part 41.7021605 magnetization
Broyden mixing:
rms(total) = 0.10037E-01 rms(broyden)= 0.10037E-01
rms(prec ) = 0.10928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
7.6523 5.6095 3.4963 2.7445 2.4418 1.7802 1.7802 1.8013 1.8013 1.4497
1.1136 1.1136 1.0326 1.0326 0.9471 0.9471 0.9878 0.9878 0.6563 0.6563
0.7877 0.7877 0.7573 0.7573 0.6551 0.6551 0.5594 0.5594 0.5656 0.4433
0.4433 0.4162 0.3450 0.3450 0.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78144.11330839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01999730
PAW double counting = 82342.90935507 -81946.44373817
entropy T*S EENTRO = 0.01221584
eigenvalues EBANDS = -5211.55124168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29103062 eV
energy without entropy = -845.30324646 energy(sigma->0) = -845.29510257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) :-0.4804553E-03 (-0.3167386E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7019472 magnetization
Broyden mixing:
rms(total) = 0.11397E-01 rms(broyden)= 0.11396E-01
rms(prec ) = 0.12698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
7.6372 5.7018 3.5158 2.7469 2.4450 1.8431 1.8431 1.8275 1.8275 1.4755
1.1057 1.1057 1.0024 1.0024 0.9347 0.9347 1.0297 1.0297 0.6546 0.6546
0.6828 0.6828 0.7974 0.7974 0.7284 0.7284 0.5754 0.5316 0.5316 0.4186
0.4296 0.4296 0.3449 0.3449 0.1507 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78142.46501252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01920928
PAW double counting = 82344.07315733 -81947.60689454
entropy T*S EENTRO = 0.01184765
eigenvalues EBANDS = -5213.19950769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29151107 eV
energy without entropy = -845.30335873 energy(sigma->0) = -845.29546029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.7769064E-05 (-0.2262980E-04)
number of electron 560.0000087 magnetization
augmentation part 41.7020377 magnetization
Broyden mixing:
rms(total) = 0.12794E-01 rms(broyden)= 0.12793E-01
rms(prec ) = 0.14117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
7.6399 5.7120 3.5198 2.7427 2.4430 1.8371 1.8371 1.8024 1.8024 1.4951
1.1017 1.1017 1.0086 1.0086 1.0314 1.0314 0.9029 0.9029 0.6559 0.6559
0.6889 0.6889 0.7844 0.7844 0.7450 0.7450 0.0563 0.5437 0.5437 0.5858
0.4458 0.4458 0.4151 0.3450 0.3450 0.2243 0.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78142.51490174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01922411
PAW double counting = 82344.07488904 -81947.60864416
entropy T*S EENTRO = 0.01185499
eigenvalues EBANDS = -5213.14963050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29151884 eV
energy without entropy = -845.30337383 energy(sigma->0) = -845.29547051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.6316943E-05 (-0.2571524E-06)
number of electron 560.0000087 magnetization
augmentation part 41.7020377 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.15851842
-Hartree energ DENC = -78142.50619820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01927000
PAW double counting = 82344.22060333 -81947.75436495
entropy T*S EENTRO = 0.01185298
eigenvalues EBANDS = -5213.15837773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29152516 eV
energy without entropy = -845.30337814 energy(sigma->0) = -845.29547615
--------------------------------------------------------------------------------------------------------
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 -90.1974 2 -90.2400 3 -89.9984 4 -89.9976 5 -89.9410
6 -90.2151 7 -90.2067 8 -90.0935 9 -90.1885 10 -89.9564
11 -89.9774 12 -90.2714 13 -90.2053 14 -90.1223 15 -90.3341
16 -90.2205 17 -90.9732 18 -90.0115 19 -90.2219 20 -90.1858
21 -90.2521 22 -90.1301 23 -90.1205 24 -90.3347 25 -89.9966
26 -90.4034 27 -90.1844 28 -91.0350 29 -90.5923 30 -90.2768
31 -90.4365 32 -75.5138 33 -76.1710 34 -76.1189 35 -75.8574
36 -76.5224 37 -75.9951 38 -76.1143 39 -75.6952 40 -76.0814
41 -76.0634 42 -76.0882 43 -75.5831 44 -76.1078 45 -76.0816
46 -76.1157 47 -76.4844 48 -75.5369 49 -75.8882 50 -76.0746
51 -75.9911 52 -76.5045 53 -76.0908 54 -76.1282 55 -75.9917
56 -76.0738 57 -76.1376 58 -76.0726 59 -76.1822 60 -76.0446
61 -76.0094 62 -76.3300 63 -75.5433 64 -76.3511 65 -76.1037
66 -76.6915 67 -76.5708 68 -76.2855 69 -76.0835 70 -76.3905
71 -76.0916 72 -76.1947 73 -76.0737 74 -76.3400 75 -76.1773
76 -76.4861 77 -76.2029 78 -76.0197 79 -75.5655 80 -75.9716
81 -76.0667 82 -76.3530 83 -76.5673 84 -76.1004 85 -76.1252
86 -76.7164 87 -76.0746 88 -76.3475 89 -76.0613 90 -76.2566
91 -76.0940 92 -75.7651 93 -76.1110 94 -76.0850 95 -76.0472
96 -76.2010 97 -76.0724 98 -76.1507 99 -75.8912 100 -75.3953
101 -75.8220 102 -39.0009 103 -40.7444 104 -39.0379 105 -40.7190
106 -39.0132 107 -40.7843 108 -39.0443 109 -40.7835 110 -40.2076
111 -40.0785 112 -40.4151 113 -39.9903 114 -40.0034 115 -39.8303
116 -39.8777 117 -38.9356
E-fermi : -1.7649 XC(G=0): -6.1354 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1854 2.00000
2 -21.7669 2.00000
3 -21.6096 2.00000
4 -21.5677 2.00000
5 -21.4998 2.00000
6 -21.4244 2.00000
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10 -21.3782 2.00000
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14 -21.1701 2.00000
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81 -10.3674 2.00000
82 -10.0825 2.00000
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84 -10.0223 2.00000
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91 -9.5829 2.00000
92 -9.4440 2.00000
93 -9.2622 2.00000
94 -8.9931 2.00000
95 -8.9775 2.00000
96 -8.8931 2.00000
97 -8.8715 2.00000
98 -8.7996 2.00000
99 -8.7493 2.00000
100 -8.6728 2.00000
101 -8.6549 2.00000
102 -8.5998 2.00000
103 -8.5408 2.00000
104 -8.3265 2.00000
105 -8.2797 2.00000
106 -8.2508 2.00000
107 -8.1365 2.00000
108 -8.0933 2.00000
109 -8.0918 2.00000
110 -8.0610 2.00000
111 -8.0527 2.00000
112 -8.0415 2.00000
113 -7.9871 2.00000
114 -7.9555 2.00000
115 -7.9165 2.00000
116 -7.9113 2.00000
117 -7.8949 2.00000
118 -7.8601 2.00000
119 -7.8401 2.00000
120 -7.8178 2.00000
121 -7.7975 2.00000
122 -7.7079 2.00000
123 -7.6937 2.00000
124 -7.6724 2.00000
125 -7.6554 2.00000
126 -7.6286 2.00000
127 -7.6138 2.00000
128 -7.5697 2.00000
129 -7.5528 2.00000
130 -7.4871 2.00000
131 -7.4565 2.00000
132 -7.4495 2.00000
133 -7.4237 2.00000
134 -7.4072 2.00000
135 -7.3080 2.00000
136 -7.2831 2.00000
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138 -7.0546 2.00000
139 -6.9568 2.00000
140 -6.8324 2.00000
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143 -5.9953 2.00000
144 -5.8071 2.00000
145 -5.7563 2.00000
146 -5.7265 2.00000
147 -5.6299 2.00000
148 -5.5551 2.00000
149 -5.5180 2.00000
150 -5.4840 2.00000
151 -5.4697 2.00000
152 -5.4596 2.00000
153 -5.4266 2.00000
154 -5.4142 2.00000
155 -5.4002 2.00000
156 -5.3586 2.00000
157 -5.3453 2.00000
158 -5.3037 2.00000
159 -5.2827 2.00000
160 -5.2472 2.00000
161 -5.2310 2.00000
162 -5.2132 2.00000
163 -5.1847 2.00000
164 -5.1759 2.00000
165 -5.1476 2.00000
166 -5.0806 2.00000
167 -5.0786 2.00000
168 -5.0329 2.00000
169 -4.9920 2.00000
170 -4.9691 2.00000
171 -4.9448 2.00000
172 -4.9161 2.00000
173 -4.9034 2.00000
174 -4.8899 2.00000
175 -4.8480 2.00000
176 -4.8380 2.00000
177 -4.7948 2.00000
178 -4.7871 2.00000
179 -4.7486 2.00000
180 -4.7136 2.00000
181 -4.7024 2.00000
182 -4.6932 2.00000
183 -4.6791 2.00000
184 -4.6613 2.00000
185 -4.6208 2.00000
186 -4.6178 2.00000
187 -4.5981 2.00000
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190 -4.5234 2.00000
191 -4.5106 2.00000
192 -4.4982 2.00000
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194 -4.4304 2.00000
195 -4.4067 2.00000
196 -4.3841 2.00000
197 -4.3793 2.00000
198 -4.3439 2.00000
199 -4.2962 2.00000
200 -4.2746 2.00000
201 -4.2471 2.00000
202 -4.2352 2.00000
203 -4.2052 2.00000
204 -4.1954 2.00000
205 -4.1863 2.00000
206 -4.1815 2.00000
207 -4.1437 2.00000
208 -4.1308 2.00000
209 -4.0932 2.00000
210 -4.0802 2.00000
211 -4.0678 2.00000
212 -4.0170 2.00000
213 -3.9737 2.00000
214 -3.9500 2.00000
215 -3.9412 2.00000
216 -3.9205 2.00000
217 -3.9068 2.00000
218 -3.8637 2.00000
219 -3.8507 2.00000
220 -3.8221 2.00000
221 -3.7783 2.00000
222 -3.7736 2.00000
223 -3.7330 2.00000
224 -3.7210 2.00000
225 -3.7049 2.00000
226 -3.6845 2.00000
227 -3.6643 2.00000
228 -3.6524 2.00000
229 -3.6254 2.00000
230 -3.6080 2.00000
231 -3.5909 2.00000
232 -3.5509 2.00000
233 -3.5275 2.00000
234 -3.5101 2.00000
235 -3.4795 2.00000
236 -3.4693 2.00000
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238 -3.4482 2.00000
239 -3.4159 2.00000
240 -3.4021 2.00000
241 -3.3665 2.00000
242 -3.3552 2.00000
243 -3.3203 2.00000
244 -3.2819 2.00000
245 -3.2634 2.00000
246 -3.2515 2.00000
247 -3.2316 2.00000
248 -3.2189 2.00000
249 -3.1985 2.00000
250 -3.1694 2.00000
251 -3.1449 2.00000
252 -3.1346 2.00000
253 -3.1158 2.00000
254 -3.0779 2.00000
255 -3.0691 2.00000
256 -3.0499 2.00000
257 -3.0307 2.00000
258 -3.0264 2.00000
259 -3.0008 2.00000
260 -2.9802 2.00000
261 -2.9590 2.00000
262 -2.9523 2.00000
263 -2.9446 2.00000
264 -2.9082 2.00000
265 -2.8390 2.00000
266 -2.8168 2.00000
267 -2.8006 2.00000
268 -2.7684 2.00000
269 -2.7582 2.00000
270 -2.7075 2.00000
271 -2.6776 2.00000
272 -2.6398 2.00000
273 -2.6203 2.00000
274 -2.5970 2.00000
275 -2.5419 2.00000
276 -2.5219 2.00000
277 -2.4763 2.00001
278 -2.4704 2.00001
279 -2.3074 2.00085
280 -1.9339 2.00128
281 2.7042 -0.00000
282 3.0740 -0.00000
283 3.6523 0.00000
284 4.0360 0.00000
285 4.3473 0.00000
286 4.3739 0.00000
287 4.4850 0.00000
288 4.6558 0.00000
289 4.7053 0.00000
290 4.8503 0.00000
291 5.0003 0.00000
292 5.0677 0.00000
293 5.0931 0.00000
294 5.1987 0.00000
295 5.2569 0.00000
296 5.2978 0.00000
297 5.3706 0.00000
298 5.3922 0.00000
299 5.5106 0.00000
300 5.5417 0.00000
301 5.5798 0.00000
302 5.7045 0.00000
303 5.7772 0.00000
304 5.8751 0.00000
305 5.9003 0.00000
306 5.9309 0.00000
307 5.9858 0.00000
308 6.0514 0.00000
309 6.0856 0.00000
310 6.1678 0.00000
311 6.1998 0.00000
312 6.2287 0.00000
313 6.2897 0.00000
314 6.3513 0.00000
315 6.3754 0.00000
316 6.4120 0.00000
317 6.4376 0.00000
318 6.4846 0.00000
319 6.4976 0.00000
320 6.5254 0.00000
321 6.5968 0.00000
322 6.6160 0.00000
323 6.6250 0.00000
324 6.6610 0.00000
325 6.6796 0.00000
326 6.7076 0.00000
327 6.7480 0.00000
328 6.7562 0.00000
329 6.8325 0.00000
330 6.8437 0.00000
331 6.8570 0.00000
332 6.9130 0.00000
333 6.9271 0.00000
334 6.9436 0.00000
335 6.9840 0.00000
336 7.0098 0.00000
337 7.0494 0.00000
338 7.0602 0.00000
339 7.1094 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1673 2.00000
2 -21.7098 2.00000
3 -21.6715 2.00000
4 -21.6027 2.00000
5 -21.5224 2.00000
6 -21.4530 2.00000
7 -21.4281 2.00000
8 -21.3545 2.00000
9 -21.3340 2.00000
10 -21.3020 2.00000
11 -21.2860 2.00000
12 -21.2751 2.00000
13 -21.2582 2.00000
14 -21.2281 2.00000
15 -21.1722 2.00000
16 -21.1266 2.00000
17 -21.0102 2.00000
18 -20.9901 2.00000
19 -20.8586 2.00000
20 -20.8193 2.00000
21 -20.7922 2.00000
22 -20.7051 2.00000
23 -20.6566 2.00000
24 -20.5994 2.00000
25 -20.5891 2.00000
26 -20.5217 2.00000
27 -20.5140 2.00000
28 -20.4538 2.00000
29 -20.4276 2.00000
30 -20.3454 2.00000
31 -20.2744 2.00000
32 -20.2687 2.00000
33 -20.2345 2.00000
34 -20.2080 2.00000
35 -20.1800 2.00000
36 -20.1291 2.00000
37 -20.1014 2.00000
38 -20.0796 2.00000
39 -20.0247 2.00000
40 -19.9926 2.00000
41 -19.9784 2.00000
42 -19.9467 2.00000
43 -19.9228 2.00000
44 -19.9104 2.00000
45 -19.8947 2.00000
46 -19.8620 2.00000
47 -19.8446 2.00000
48 -19.8318 2.00000
49 -19.8113 2.00000
50 -19.8044 2.00000
51 -19.8011 2.00000
52 -19.7907 2.00000
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55 -19.7578 2.00000
56 -19.7553 2.00000
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59 -19.7246 2.00000
60 -19.7151 2.00000
61 -19.7063 2.00000
62 -19.6978 2.00000
63 -19.6837 2.00000
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66 -19.6154 2.00000
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78 -10.5993 2.00000
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100 -8.7831 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 57648.80319 57511.07735-69004.91055 -26.90784 362.63890 -95.56243
Hartree 67692.79927 67291.87233-56834.49870 23.15937 396.67657 -55.61700
E(xc) -2610.91796 -2609.55338 -2610.48944 0.71550 -0.13661 -0.30369
Local ************************117941.79973 23.68655 -775.93629 121.65077
n-local -802.71022 -794.89759 -782.50671 -10.26831 -4.11815 0.63578
augment 336.37262 332.01560 329.80198 -0.02169 1.43397 1.81802
Kinetic 10542.94264 10474.60728 10432.83248 -1.11659 21.70686 25.84976
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2487079 -22.8261634 -44.3740128 9.2469858 2.2652548 -1.5287881
in kB -12.4232376 -16.4403533 -31.9600116 6.6600642 1.6315309 -1.1010968
external PRESSURE = -20.2745342 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.707E+02 -.470E+02 0.905E+03 -.928E+02 0.411E+02 -.928E+03 0.222E+02 0.591E+01 0.238E+02 -.962E-05 -.124E-02 -.530E-01
0.458E+02 -.588E+02 -.110E+03 -.570E+02 0.709E+02 0.125E+03 0.110E+02 -.121E+02 -.155E+02 0.131E-01 0.136E-01 0.201E-01
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.139E+02 -.640E-02 -.277E-02 -.230E-01
-.231E+02 0.402E+01 -.490E+03 0.253E+02 -.195E+02 0.480E+03 -.209E+01 0.154E+02 0.102E+02 -.244E-01 -.557E-02 0.840E-01
-.552E+02 0.821E+02 0.856E+03 0.508E+02 -.111E+03 -.840E+03 0.439E+01 0.289E+02 -.167E+02 -.123E-03 -.183E-02 -.551E-01
-.604E+02 -.363E+02 0.813E+02 0.755E+02 0.484E+02 -.942E+02 -.151E+02 -.119E+02 0.128E+02 0.148E-02 0.199E-02 0.137E-01
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.470E-02 0.337E-02 -.130E-01
-.107E+03 0.579E+02 -.649E+03 0.125E+03 -.652E+02 0.657E+03 -.188E+02 0.729E+01 -.733E+01 -.237E-01 -.136E-01 0.721E-01
0.450E+01 0.491E+02 0.702E+03 -.456E+01 -.641E+02 -.706E+03 0.147E+00 0.150E+02 0.373E+01 -.243E-02 -.347E-02 -.355E-01
0.443E+02 0.631E+02 -.180E+03 -.582E+02 -.767E+02 0.165E+03 0.132E+02 0.140E+02 0.173E+02 -.153E-01 0.298E-02 0.395E-01
0.114E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.405E+01 -.114E-02 0.199E-02 -.321E-01
0.245E+02 0.159E+02 -.388E+03 -.345E+02 -.932E+01 0.400E+03 0.994E+01 -.661E+01 -.122E+02 0.266E-02 -.106E-01 0.503E-01
-.362E+02 0.227E+02 0.127E+03 0.460E+02 -.302E+02 -.113E+03 -.973E+01 0.741E+01 -.145E+02 -.129E-01 0.555E-02 -.320E-02
0.269E+02 -.977E+02 -.630E+03 -.411E+02 0.959E+02 0.610E+03 0.143E+02 0.182E+01 0.197E+02 -.415E-03 -.308E-01 0.200E+00
-.231E+02 -.528E+02 0.302E+03 0.288E+02 0.659E+02 -.313E+03 -.567E+01 -.131E+02 0.112E+02 0.488E-02 0.461E-02 -.977E-02
0.978E+02 -.154E+03 -.803E+03 -.100E+03 0.161E+03 0.811E+03 0.156E+01 -.635E+01 -.760E+01 0.770E-01 -.158E-01 0.194E+00
0.205E+02 0.110E+03 -.934E+03 -.222E+02 -.113E+03 0.950E+03 0.173E+01 0.314E+01 -.162E+02 0.770E-01 0.803E-01 0.172E+00
-.718E+00 0.446E+01 -.484E+03 -.207E+02 0.184E+02 0.477E+03 0.213E+02 -.227E+02 0.739E+01 0.599E-01 0.233E-01 0.114E+00
-.892E+02 -.170E+03 -.948E+03 0.116E+03 0.163E+03 0.975E+03 -.269E+02 0.741E+01 -.270E+02 -.505E-01 -.628E-01 0.868E-01
-.890E+02 0.851E+01 -.924E+03 0.111E+03 0.223E+02 0.935E+03 -.219E+02 -.308E+02 -.104E+02 -.698E-02 0.258E-01 0.112E+00
0.963E+02 -.155E+03 -.714E+03 -.106E+03 0.179E+03 0.690E+03 0.977E+01 -.238E+02 0.250E+02 0.674E-02 0.644E-02 0.105E+00
-.911E+02 0.437E+02 -.926E+03 0.703E+02 -.576E+02 0.952E+03 0.211E+02 0.140E+02 -.258E+02 -.644E-01 0.662E-01 -.126E-01
0.147E+03 -.103E+03 -.846E+03 -.165E+03 0.857E+02 0.843E+03 0.177E+02 0.158E+02 0.203E+01 0.116E+00 -.622E-01 -.117E-01
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.975E-03 0.334E-02 -.817E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.101E-03 -.194E-03 -.807E-02
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.701E-03 0.110E-02 -.833E-02
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.721E-04 -.813E-03 -.820E-02
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.450E-03 0.193E-02 -.808E-02
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.571E-03 -.277E-03 -.769E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.172E-03 0.465E-03 -.809E-02
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.529E-03 -.714E-03 -.798E-02
-.326E+02 0.402E+02 -.272E+02 0.382E+02 -.434E+02 0.227E+02 -.564E+01 0.319E+01 0.452E+01 0.753E-02 0.154E-03 0.118E-01
0.457E+02 0.546E+02 -.961E+02 -.514E+02 -.591E+02 0.928E+02 0.578E+01 0.462E+01 0.331E+01 -.724E-02 -.604E-02 0.109E-01
0.464E+02 -.780E+02 -.145E+03 -.514E+02 0.848E+02 0.145E+03 0.497E+01 -.670E+01 0.541E+00 -.306E-02 -.946E-02 0.123E-01
-.237E+02 0.751E+02 -.161E+03 0.261E+02 -.827E+02 0.162E+03 -.237E+01 0.770E+01 -.399E+00 -.262E-03 0.441E-02 0.172E-01
0.357E+02 -.417E+01 -.195E+03 -.406E+02 0.154E+01 0.201E+03 0.489E+01 0.254E+01 -.624E+01 0.244E-04 -.130E-03 0.162E-01
-.933E+02 -.195E+02 -.151E+03 0.102E+03 0.218E+02 0.150E+03 -.813E+01 -.215E+01 -.198E+00 -.771E-01 -.177E-01 0.919E-03
-.297E+02 -.267E+02 -.180E+03 0.335E+02 0.281E+02 0.185E+03 -.431E+01 -.582E+00 -.625E+01 -.282E-02 -.180E-01 -.457E-01
0.474E+02 -.636E+02 -.117E+03 -.489E+02 0.656E+02 0.115E+03 0.181E+01 -.166E+01 0.352E+01 0.257E-01 -.225E-01 0.409E-01
-----------------------------------------------------------------------------------------------
-.116E+03 -.802E+02 0.685E+02 0.576E-12 -.426E-13 -.441E-12 0.116E+03 0.802E+02 -.706E+02 0.123E+00 -.384E-02 0.213E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.002875 0.082979 0.172925
3.61639 1.20186 7.19583 -0.061817 -0.049498 0.021754
2.95647 0.86483 14.26284 -0.049535 -0.162624 0.178047
0.95336 3.86737 3.50655 -0.009913 -0.030029 0.060565
0.88511 3.71588 10.83686 0.001017 0.454337 -0.385222
3.39957 3.60760 5.35624 -0.008735 0.010145 0.006152
3.34917 3.38794 12.58226 0.030258 -0.036135 -0.167950
1.23036 6.14443 8.94875 -0.101793 -0.192801 0.295719
3.67381 6.07690 7.18436 -0.019203 0.002669 0.131130
3.22066 5.76466 14.46614 0.260010 -0.146559 0.271785
1.08088 8.72505 3.43409 0.000012 -0.005963 0.046751
0.83505 8.52989 10.86021 0.299327 -0.168504 0.026861
3.47900 8.48857 5.35309 -0.010115 -0.033816 0.016565
3.34864 8.17246 12.63368 0.006170 0.122887 -0.083742
6.06295 1.68164 9.06016 0.025171 -0.038657 -0.107072
8.44711 0.95776 7.22042 0.073420 -0.016313 -0.011590
7.91050 1.19336 14.45749 0.058524 0.047646 0.006556
5.78885 3.58967 3.47989 0.043678 -0.032176 0.072498
5.82152 4.13223 10.79981 -0.250192 0.810779 -0.092341
8.22723 3.38064 5.37634 0.024339 0.041326 0.003591
8.14757 3.44198 12.55895 -0.090148 0.019429 0.001228
6.13485 6.60862 9.02305 -0.060624 -0.054444 0.206001
8.50944 5.88563 7.14719 0.061343 0.034595 0.110843
7.93330 6.39528 15.26518 0.113408 0.030707 -0.008420
5.86005 8.46696 3.45793 0.044435 0.001909 0.090810
5.72428 9.00627 10.85230 0.393225 -0.670481 0.711193
8.32562 8.27961 5.30484 0.003942 0.006536 -0.015507
8.17543 8.33420 12.77149 -0.052857 0.195411 -0.124744
9.39957 3.77752 15.24798 -0.009626 -0.137463 0.005185
5.27236 2.16534 15.24709 -0.194708 -0.262487 -0.173683
5.54496 5.02057 16.54025 -0.204198 0.058103 0.437926
0.67119 0.16173 2.42132 -0.009013 -0.011132 -0.011818
0.76780 0.29346 10.27278 -0.107572 0.020088 -0.097187
2.91128 2.35946 6.28834 0.001702 0.030569 -0.010163
2.94589 1.83043 12.94480 -0.045446 -0.091538 -0.082875
1.47831 2.63152 2.52086 0.010434 0.028310 -0.018904
1.49556 2.70844 9.72226 -0.028714 -0.169537 -0.118987
4.04844 4.78404 6.27610 0.020310 -0.095047 -0.051664
3.48988 4.26291 13.95329 -0.117127 -0.216221 -0.278378
4.50654 3.02370 4.31286 0.047896 -0.019629 -0.032401
4.34341 3.66693 11.26079 -0.483232 -0.648662 1.287435
2.14386 4.25717 4.55451 -0.060018 0.024161 -0.024312
1.91195 3.96214 12.03806 -0.043678 0.031846 -0.075274
2.57870 0.69806 8.34730 0.043113 -0.003026 -0.061848
1.47000 0.69888 14.92414 0.056804 0.001343 -0.043681
0.11021 1.42344 7.87481 -0.054644 0.021394 -0.069449
8.73035 2.25136 15.42482 0.017894 0.052865 0.013290
0.46855 5.08377 2.57039 -0.003949 -0.000429 -0.006257
0.66453 5.14960 10.10374 -0.247936 0.164109 -0.462680
2.97805 7.24526 6.28421 -0.017233 0.071229 -0.052357
3.70231 6.71140 13.22602 0.123452 0.012651 -0.132616
1.58928 7.44464 2.49881 0.008509 -0.013143 -0.014558
1.37728 7.59736 9.65529 -0.029939 0.091796 -0.024439
4.08337 9.68223 6.28579 0.019044 -0.052690 -0.024803
3.65013 9.19769 13.85304 -0.011692 0.153025 0.074807
4.61780 7.90053 4.34818 0.034124 0.004242 -0.017471
4.25961 8.49336 11.33067 0.203474 -0.004357 -0.158882
2.24916 9.12422 4.50229 -0.043691 0.025928 -0.017770
1.80009 8.41882 12.17105 0.067471 -0.098948 0.025581
2.67365 5.63953 8.39714 0.072068 0.022083 -0.105639
0.25361 6.27231 7.66067 -0.030144 0.057354 -0.112921
8.98125 5.24712 15.90474 0.156904 -0.063777 0.101121
5.41072 9.63904 2.44869 0.005721 -0.010725 -0.022277
5.58200 0.79556 10.34351 0.082040 -0.036259 0.196407
7.93904 1.91280 6.00913 -0.029320 0.046770 -0.006333
7.64020 1.95495 13.02678 -0.031277 0.004242 0.014964
6.31234 2.32119 2.53686 -0.016171 0.013375 -0.016977
6.39338 3.17739 9.61049 0.081386 -0.077567 0.138198
8.53974 4.34863 6.64330 -0.014126 -0.108072 -0.078923
8.96811 4.18135 13.72711 0.052597 0.008378 -0.024754
9.47558 3.22251 4.35528 0.073852 -0.024139 -0.042446
9.19630 3.19497 11.41241 1.183620 -0.311731 -1.828415
6.95325 3.96298 4.55802 -0.065470 0.017123 -0.028759
6.85753 4.25160 12.05290 0.006152 -0.006543 -0.037990
7.36775 0.96360 8.43014 -0.065190 0.019818 0.028823
6.48625 1.00928 15.26911 0.183935 -0.005916 0.063339
4.92637 1.82554 7.91693 0.044348 0.009377 0.034738
3.84140 1.44757 15.51847 -0.224554 -0.080469 -0.071953
5.37401 4.77851 2.47698 -0.008643 0.011389 -0.044937
5.70209 5.65574 10.26315 -0.187478 0.086001 -0.377861
8.02405 6.79255 5.89061 -0.033967 0.060411 -0.041081
8.12794 6.99651 13.72745 0.050882 -0.015129 -0.044003
6.35244 7.18407 2.51896 0.010315 0.006461 -0.020178
6.29235 8.10836 9.62738 -0.003540 0.091744 -0.107837
8.64195 9.21814 6.59683 0.007921 -0.050288 -0.028637
8.62993 9.53835 13.91058 -0.159093 0.042209 0.102003
9.57290 8.14634 4.28435 0.083752 -0.022009 -0.030116
9.10077 8.08767 11.38626 -0.763766 0.330563 1.781943
7.05564 8.87635 4.48975 -0.081212 0.044057 -0.048115
6.73440 8.83963 12.16506 0.010913 -0.037030 -0.018259
7.53745 6.07474 8.42896 0.001226 -0.015998 -0.054496
6.48879 5.69137 15.35694 0.077804 -0.070544 -0.305308
5.04257 6.65376 7.83014 -0.022245 0.016237 -0.093344
4.13740 5.76955 15.85158 -0.657668 0.540000 0.160391
5.36234 3.41497 16.23650 0.094986 -0.093678 0.133925
5.27455 2.62397 13.66413 -0.056242 0.163670 -0.211434
8.07916 7.58902 16.37139 0.202028 0.179118 0.186259
1.18126 3.56745 15.76735 -0.050749 -0.015990 -0.019633
1.70705 6.29682 14.73936 0.102625 0.157518 0.097378
6.50084 4.90278 17.90346 0.252903 0.114422 0.277067
4.32484 5.92937 18.11401 -0.176697 -1.205053 -0.615442
0.97890 1.10553 2.51757 0.002290 -0.015635 -0.005725
1.91994 2.91559 1.70414 0.006600 -0.015466 0.006530
0.90863 5.97807 2.57133 0.006750 0.003071 -0.000216
2.02044 7.69333 1.66475 -0.001695 -0.011663 0.023284
5.74587 0.83143 2.53578 0.004683 -0.011563 -0.020345
6.68857 2.58671 1.68167 0.003042 -0.010788 0.010051
5.74850 5.70069 2.54215 0.013773 0.012735 -0.000096
6.74205 7.43679 1.66582 0.009155 -0.017360 0.019066
5.98584 2.21581 13.12615 0.031560 -0.059332 -0.022479
0.78612 0.14122 14.50132 0.041936 0.041344 0.008326
7.49201 8.35482 16.28024 -0.035308 0.100357 0.000501
1.44810 2.62286 15.80196 -0.036829 0.089875 -0.018504
1.15592 5.98160 15.47465 0.071506 -0.094815 0.176029
7.43378 5.15612 17.89459 0.235409 0.049118 -0.283101
4.89203 6.05699 18.92112 -0.551081 0.719961 -1.369299
3.97196 6.32065 17.15991 0.369753 0.238048 1.381339
-----------------------------------------------------------------------------------
total drift: 0.067194 0.028945 0.023845
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.2915251600 eV
energy without entropy= -845.3033781419 energy(sigma->0) = -845.29547615
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.528 2.146
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.474 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.975 0.500 2.098
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.624 0.989 0.519 2.131
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.470 2.035
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.622 0.954 0.479 2.054
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.600 0.893 0.433 1.926
29 0.623 0.956 0.474 2.052
30 0.626 0.981 0.502 2.109
31 0.596 0.888 0.441 1.925
32 1.239 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.985 0.006 4.227
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.237 3.006 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.994 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.951 0.007 4.198
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.008 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.971 0.005 4.205
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.945 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.239 2.990 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.234 2.973 0.005 4.212
95 1.229 3.004 0.005 4.238
96 1.244 2.988 0.010 4.243
97 1.243 2.960 0.011 4.214
98 1.245 2.955 0.011 4.211
99 1.241 2.968 0.010 4.219
100 1.243 2.953 0.010 4.207
101 1.231 2.937 0.008 4.176
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 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.151 0.006 0.000 0.157
115 0.154 0.006 0.000 0.161
116 0.141 0.005 0.000 0.147
117 0.112 0.005 0.000 0.117
--------------------------------------------------
tot 108.03 239.29 16.09 363.41
total amount of memory used by VASP MPI-rank0 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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): 1114.384
User time (sec): 874.089
System time (sec): 240.295
Elapsed time (sec): 1115.080
Maximum memory used (kb): 954580.
Average memory used (kb): N/A
Minor page faults: 355010
Major page faults: 0
Voluntary context switches: 30327