./iterations/neb0_image05_iter61_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 16:41:38
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 0.302 0.088 0.609- 55 1.62 45 1.64 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.346 0.536- 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 0.332 0.591 0.617- 39 1.61 94 1.63 51 1.64 99 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 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 0.815 0.658 0.652- 92 1.61 97 1.64 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 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.539 0.223 0.650- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.566 0.516 0.707- 95 1.66 92 1.67 100 1.71 94 1.75 101 2.03
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 0.301 0.185 0.551- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.355 0.436 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.564- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 14 1.63 12 1.64
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 0.539 0.680- 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 0.783 0.202 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 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.107 0.653- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.149 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.587- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.882 0.979 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.668 0.583 0.656- 24 1.61 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.425 0.597 0.675- 10 1.63 31 1.75
95 0.551 0.349 0.695- 30 1.61 31 1.66
96 0.540 0.270 0.583- 110 0.99 30 1.65
97 0.833 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.178 0.650 0.631- 114 0.97 10 1.64
100 0.675 0.513 0.764- 115 0.98 31 1.71
101 0.440 0.583 0.770- 116 0.99 117 0.99 31 2.03
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 0.226 0.560- 96 0.99
111 0.080 0.014 0.619- 45 0.98
112 0.771 0.859 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.125 0.611 0.662- 99 0.97
115 0.772 0.530 0.759- 100 0.98
116 0.498 0.632 0.798- 101 0.99
117 0.396 0.653 0.745- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301762620 0.087818360 0.608540740
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342255640 0.345702360 0.536314710
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331869580 0.591420970 0.616953990
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344095360 0.838153810 0.539150370
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810750480 0.124214670 0.617548050
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835891300 0.353946190 0.535943120
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815049820 0.657646290 0.652344490
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838382180 0.855981800 0.545306070
0.964328920 0.388322860 0.650917870
0.538606200 0.222941440 0.650374910
0.566365410 0.516178800 0.706570790
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300805400 0.185255140 0.551455780
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.355069360 0.436460270 0.594560700
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195681860 0.406450980 0.513532020
0.264636230 0.071637870 0.356300840
0.149511350 0.071547710 0.637290180
0.011309780 0.146078830 0.336132900
0.896746700 0.231708620 0.658789860
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382063880 0.687733260 0.563659500
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375145780 0.944085830 0.591391160
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185024240 0.861956000 0.519579090
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922224190 0.538818410 0.679572510
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783221870 0.201742050 0.556372980
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921114950 0.429203220 0.585873580
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703814490 0.436953300 0.514395900
0.756106810 0.098888730 0.359836870
0.665197570 0.107052180 0.652550070
0.505562790 0.187344010 0.337930610
0.391621220 0.149244710 0.662061280
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834837630 0.718863670 0.586658920
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.881807630 0.979194390 0.594700270
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690859650 0.907071110 0.519276570
0.773522520 0.623413830 0.359786520
0.667766110 0.582925470 0.656208770
0.517488120 0.682834440 0.334225970
0.425312130 0.597247190 0.674826300
0.551478890 0.349213200 0.694538770
0.540163680 0.269777570 0.582656070
0.832514820 0.781352420 0.699238600
0.121042930 0.367080830 0.673128670
0.177521820 0.649925300 0.630571910
0.674544140 0.512685840 0.763898740
0.439782010 0.582969900 0.769750020
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
0.613831150 0.226285260 0.560249110
0.079739340 0.014436850 0.618848160
0.770812790 0.858926180 0.694998760
0.148453340 0.270237040 0.674149610
0.124861600 0.611189410 0.662044860
0.772351210 0.529748140 0.758685530
0.497838730 0.631562450 0.797769360
0.395795050 0.652739060 0.745121350
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
0.30176262 0.08781836 0.60854074
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34225564 0.34570236 0.53631471
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33186958 0.59142097 0.61695399
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34409536 0.83815381 0.53915037
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81075048 0.12421467 0.61754805
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83589130 0.35394619 0.53594312
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81504982 0.65764629 0.65234449
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83838218 0.85598180 0.54530607
0.96432892 0.38832286 0.65091787
0.53860620 0.22294144 0.65037491
0.56636541 0.51617880 0.70657079
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30080540 0.18525514 0.55145578
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35506936 0.43646027 0.59456070
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19568186 0.40645098 0.51353202
0.26463623 0.07163787 0.35630084
0.14951135 0.07154771 0.63729018
0.01130978 0.14607883 0.33613290
0.89674670 0.23170862 0.65878986
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38206388 0.68773326 0.56365950
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37514578 0.94408583 0.59139116
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18502424 0.86195600 0.51957909
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92222419 0.53881841 0.67957251
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78322187 0.20174205 0.55637298
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92111495 0.42920322 0.58587358
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70381449 0.43695330 0.51439590
0.75610681 0.09888873 0.35983687
0.66519757 0.10705218 0.65255007
0.50556279 0.18734401 0.33793061
0.39162122 0.14924471 0.66206128
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83483763 0.71886367 0.58665892
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88180763 0.97919439 0.59470027
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69085965 0.90707111 0.51927657
0.77352252 0.62341383 0.35978652
0.66776611 0.58292547 0.65620877
0.51748812 0.68283444 0.33422597
0.42531213 0.59724719 0.67482630
0.55147889 0.34921320 0.69453877
0.54016368 0.26977757 0.58265607
0.83251482 0.78135242 0.69923860
0.12104293 0.36708083 0.67312867
0.17752182 0.64992530 0.63057191
0.67454414 0.51268584 0.76389874
0.43978201 0.58296990 0.76975002
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
0.61383115 0.22628526 0.56024911
0.07973934 0.01443685 0.61884816
0.77081279 0.85892618 0.69499876
0.14845334 0.27023704 0.67414961
0.12486160 0.61118941 0.66204486
0.77235121 0.52974814 0.75868553
0.49783873 0.63156245 0.79776936
0.39579505 0.65273906 0.74512135
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94047153 0.85573020 14.25669772
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33504848 3.36863442 12.56460941
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23384339 5.76299519 14.45380065
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35297530 8.16723893 12.63104234
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90021212 1.21038749 14.46771810
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14519231 3.44896494 12.55590391
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94210626 6.40831590 15.28291796
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.16946424 8.34096057 12.77525611
9.39672958 3.78394221 15.24949556
5.24835117 2.17241273 15.23677527
5.51884579 5.02981140 16.55331437
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93114408 1.80518537 12.91932955
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.45990947 4.25300854 13.92917782
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90678666 3.96058841 12.03086383
2.57870011 0.69806233 8.34730206
1.45688644 0.69718378 14.93023040
0.11020612 1.42343886 7.87481402
8.73818680 2.25784294 15.43391803
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72295271 6.70149296 13.20523439
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65554053 9.19947443 13.85492285
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80293540 8.39917509 12.17253266
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98644762 5.25041901 15.92080730
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63196453 1.96583909 13.03452814
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97563883 4.18229352 13.72565875
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85819361 4.25781278 12.05110254
7.36774671 0.96360343 8.43014304
6.48189799 1.04315070 15.28773422
4.92636561 1.82553998 7.91693019
3.81608249 1.45428821 15.51055981
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13492501 7.00483764 13.74405745
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.59261573 9.54158348 13.93244762
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73195750 8.83879116 12.16544531
7.53745096 6.07474385 8.42896346
6.50692666 5.68021232 15.37344908
5.04256984 6.65375729 7.83013907
4.14437749 5.81976774 15.80961461
5.37378678 3.40284517 16.27143205
5.26352775 2.62879897 13.65027996
8.11229081 7.61374801 16.38153816
1.17948104 3.57695307 15.76984308
1.72982942 6.33308010 14.77283692
6.57297395 4.99577488 17.89637523
4.28537664 5.68064526 18.03345715
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
5.98136715 2.20499598 13.12533687
0.77700565 0.14067729 14.49817666
7.51104649 8.36965155 16.28220855
1.44657685 2.63327619 15.79376134
1.21669139 5.95562519 15.51017513
7.52603734 5.16203540 17.77424182
4.85109989 6.15414661 18.68988528
3.85675362 6.36049828 17.45646455
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4227054E+04 (-0.2387549E+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 = 46149.06478493
-Hartree energ DENC = -76257.49472415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23237049
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01127557
eigenvalues EBANDS = -1937.81983315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.05379009 eV
energy without entropy = 4227.04251453 energy(sigma->0) = 4227.05003157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4657161E+04 (-0.4561991E+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 = 46149.06478493
-Hartree energ DENC = -76257.49472415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23237049
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01426640
eigenvalues EBANDS = -6594.98367644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.10706237 eV
energy without entropy = -430.12132877 energy(sigma->0) = -430.11181784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5123797E+03 (-0.5101372E+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 = 46149.06478493
-Hartree energ DENC = -76257.49472415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23237049
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03457042
eigenvalues EBANDS = -7107.38365781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.48673971 eV
energy without entropy = -942.52131013 energy(sigma->0) = -942.49826318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1223986E+02 (-0.1219343E+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 = 46149.06478493
-Hartree energ DENC = -76257.49472415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23237049
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03332745
eigenvalues EBANDS = -7119.62227102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.72659589 eV
energy without entropy = -954.75992334 energy(sigma->0) = -954.73770504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4018997E+00 (-0.4013751E+00)
number of electron 560.0000122 magnetization
augmentation part 51.8873418 magnetization
Broyden mixing:
rms(total) = 0.81117E+01 rms(broyden)= 0.81061E+01
rms(prec ) = 0.84240E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -76257.49472415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23237049
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03280172
eigenvalues EBANDS = -7120.02364501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12849561 eV
energy without entropy = -955.16129733 energy(sigma->0) = -955.13942952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080653E+03 (-0.4698458E+02)
number of electron 560.0000106 magnetization
augmentation part 42.2542170 magnetization
Broyden mixing:
rms(total) = 0.37449E+01 rms(broyden)= 0.37426E+01
rms(prec ) = 0.37784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -77577.02397385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.97193115
PAW double counting = 45830.98060482 -45434.30556995
entropy T*S EENTRO = 0.04759309
eigenvalues EBANDS = -5752.51568949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06314830 eV
energy without entropy = -847.11074140 energy(sigma->0) = -847.07901267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4899267E+00 (-0.1479941E+01)
number of electron 560.0000106 magnetization
augmentation part 41.5613187 magnetization
Broyden mixing:
rms(total) = 0.14608E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.2766 1.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -77795.79146894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.11232182
PAW double counting = 65333.99511468 -64936.99348510
entropy T*S EENTRO = 0.01651505
eigenvalues EBANDS = -5544.69417505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57322163 eV
energy without entropy = -846.58973668 energy(sigma->0) = -846.57872664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4079776E+00 (-0.1064116E+00)
number of electron 560.0000106 magnetization
augmentation part 41.7807086 magnetization
Broyden mixing:
rms(total) = 0.60239E+00 rms(broyden)= 0.60232E+00
rms(prec ) = 0.62132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
1.0730 1.0730 2.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -77906.21410072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.99512765
PAW double counting = 75249.14335697 -74852.16560215
entropy T*S EENTRO = 0.04038834
eigenvalues EBANDS = -5437.74637007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16524405 eV
energy without entropy = -846.20563239 energy(sigma->0) = -846.17870683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7525805E-01 (-0.4750365E-01)
number of electron 560.0000106 magnetization
augmentation part 41.7160789 magnetization
Broyden mixing:
rms(total) = 0.11834E+00 rms(broyden)= 0.11781E+00
rms(prec ) = 0.13597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
2.5286 1.1146 1.1146 0.7516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78036.42155456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55247046
PAW double counting = 82683.47302121 -82287.02948530
entropy T*S EENTRO = 0.02575797
eigenvalues EBANDS = -5312.47215172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08998600 eV
energy without entropy = -846.11574397 energy(sigma->0) = -846.09857199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3477773E-01 (-0.8359245E-02)
number of electron 560.0000105 magnetization
augmentation part 41.6819147 magnetization
Broyden mixing:
rms(total) = 0.87203E-01 rms(broyden)= 0.86652E-01
rms(prec ) = 0.10018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
2.5446 1.4909 1.0156 1.0156 0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78066.47960034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34728198
PAW double counting = 82973.66056933 -82577.23996570
entropy T*S EENTRO = 0.06251300
eigenvalues EBANDS = -5283.18796245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05520827 eV
energy without entropy = -846.11772127 energy(sigma->0) = -846.07604594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.1440845E-01 (-0.1828994E-02)
number of electron 560.0000104 magnetization
augmentation part 41.6755448 magnetization
Broyden mixing:
rms(total) = 0.68502E-01 rms(broyden)= 0.68003E-01
rms(prec ) = 0.83768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
2.5502 1.6982 1.0011 1.0011 0.7672 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78087.25725914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60876714
PAW double counting = 82619.51736343 -82223.02539161
entropy T*S EENTRO = 0.08180587
eigenvalues EBANDS = -5262.74804144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04079982 eV
energy without entropy = -846.12260569 energy(sigma->0) = -846.06806845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.1667139E-01 (-0.2403844E-02)
number of electron 560.0000103 magnetization
augmentation part 41.6752545 magnetization
Broyden mixing:
rms(total) = 0.65615E-01 rms(broyden)= 0.65234E-01
rms(prec ) = 0.84079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
2.5436 1.6600 1.0173 1.0173 0.5150 0.5150 0.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78096.67022128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67039374
PAW double counting = 82465.59845964 -82069.06235544
entropy T*S EENTRO = 0.11394612
eigenvalues EBANDS = -5253.45630714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02412844 eV
energy without entropy = -846.13807455 energy(sigma->0) = -846.06211048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.2825656E-02 (-0.4494369E-02)
number of electron 560.0000104 magnetization
augmentation part 41.6747642 magnetization
Broyden mixing:
rms(total) = 0.83053E-01 rms(broyden)= 0.82358E-01
rms(prec ) = 0.10292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
2.5432 1.6365 1.0119 1.0119 0.7109 0.7109 0.4604 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78095.12306149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67048095
PAW double counting = 82473.98015643 -82077.44924035
entropy T*S EENTRO = 0.11141813
eigenvalues EBANDS = -5254.99301238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02130278 eV
energy without entropy = -846.13272091 energy(sigma->0) = -846.05844216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.4362198E-02 (-0.4373973E-03)
number of electron 560.0000105 magnetization
augmentation part 41.6752292 magnetization
Broyden mixing:
rms(total) = 0.73112E-01 rms(broyden)= 0.73098E-01
rms(prec ) = 0.91074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
2.5611 1.7520 0.9807 0.9807 0.6138 0.6138 0.6707 0.3951 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78095.62309055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67220738
PAW double counting = 82470.61583321 -82074.08297819
entropy T*S EENTRO = 0.11348487
eigenvalues EBANDS = -5254.49435322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01694058 eV
energy without entropy = -846.13042545 energy(sigma->0) = -846.05476887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) : 0.9127342E-02 (-0.1667776E-02)
number of electron 560.0000104 magnetization
augmentation part 41.6775869 magnetization
Broyden mixing:
rms(total) = 0.28818E-01 rms(broyden)= 0.27548E-01
rms(prec ) = 0.40708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
2.5886 2.0848 1.0961 1.0961 1.0117 0.6661 0.5738 0.5738 0.3943 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78105.43117311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73295070
PAW double counting = 82359.84965313 -81963.28240655
entropy T*S EENTRO = 0.12289824
eigenvalues EBANDS = -5244.78169156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00781324 eV
energy without entropy = -846.13071148 energy(sigma->0) = -846.04877932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.1583425E-02 (-0.1991830E-02)
number of electron 560.0000106 magnetization
augmentation part 41.6800558 magnetization
Broyden mixing:
rms(total) = 0.65908E-01 rms(broyden)= 0.65424E-01
rms(prec ) = 0.83233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9668
2.5998 2.1165 1.1094 1.1094 1.0107 0.5776 0.5776 0.5050 0.5050 0.3421
0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78123.06346475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81959293
PAW double counting = 82197.24279386 -81800.62462846
entropy T*S EENTRO = 0.13367374
eigenvalues EBANDS = -5227.29931992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00939667 eV
energy without entropy = -846.14307041 energy(sigma->0) = -846.05395458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.2693338E-02 (-0.1008814E-02)
number of electron 560.0000105 magnetization
augmentation part 41.6805465 magnetization
Broyden mixing:
rms(total) = 0.51644E-01 rms(broyden)= 0.51593E-01
rms(prec ) = 0.62376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
2.6780 2.4399 1.0727 1.0727 0.7602 0.7602 0.8310 0.6330 0.6330 0.5864
0.3667 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78127.02436385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83062398
PAW double counting = 82186.41203983 -81789.78461214
entropy T*S EENTRO = 0.13412263
eigenvalues EBANDS = -5223.35646970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00670333 eV
energy without entropy = -846.14082596 energy(sigma->0) = -846.05141087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) : 0.4843181E-03 (-0.1452483E-02)
number of electron 560.0000103 magnetization
augmentation part 41.6782228 magnetization
Broyden mixing:
rms(total) = 0.48444E-01 rms(broyden)= 0.48108E-01
rms(prec ) = 0.58631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
2.8091 2.4967 1.0700 1.0700 1.0915 1.0915 0.8376 0.6133 0.6133 0.5263
0.5263 0.3752 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78136.54964622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88144743
PAW double counting = 82136.37300397 -81739.73000912
entropy T*S EENTRO = 0.13473142
eigenvalues EBANDS = -5213.89770242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00621901 eV
energy without entropy = -846.14095043 energy(sigma->0) = -846.05112948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.7360472E-03 (-0.6068988E-03)
number of electron 560.0000104 magnetization
augmentation part 41.6790688 magnetization
Broyden mixing:
rms(total) = 0.38649E-01 rms(broyden)= 0.38623E-01
rms(prec ) = 0.46116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0181
2.9377 2.5408 1.0183 1.0183 1.1728 1.1728 0.9905 0.6162 0.6162 0.5273
0.5273 0.5620 0.3673 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78146.16338782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91204948
PAW double counting = 82138.37395338 -81741.72282610
entropy T*S EENTRO = 0.13711713
eigenvalues EBANDS = -5204.32434496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00548296 eV
energy without entropy = -846.14260009 energy(sigma->0) = -846.05118867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.4685876E-03 (-0.2587836E-03)
number of electron 560.0000104 magnetization
augmentation part 41.6790650 magnetization
Broyden mixing:
rms(total) = 0.25070E-01 rms(broyden)= 0.24975E-01
rms(prec ) = 0.29512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0045
3.0197 2.5431 1.1785 1.1785 1.0849 1.0849 0.9338 0.6261 0.6261 0.5628
0.5628 0.5547 0.5547 0.3706 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78151.39123499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92510797
PAW double counting = 82132.62314855 -81735.96995912
entropy T*S EENTRO = 0.13891816
eigenvalues EBANDS = -5199.11388805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00595155 eV
energy without entropy = -846.14486972 energy(sigma->0) = -846.05225761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1603378E-02 (-0.2590810E-03)
number of electron 560.0000105 magnetization
augmentation part 41.6788014 magnetization
Broyden mixing:
rms(total) = 0.23367E-01 rms(broyden)= 0.23288E-01
rms(prec ) = 0.28681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
3.1773 2.5582 1.7724 1.2544 1.2544 1.0376 1.0376 0.6278 0.6278 0.6817
0.6284 0.6284 0.5895 0.5895 0.3691 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78154.55153758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93418561
PAW double counting = 82143.37802695 -81746.72530736
entropy T*S EENTRO = 0.13885569
eigenvalues EBANDS = -5195.96373415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00755493 eV
energy without entropy = -846.14641062 energy(sigma->0) = -846.05384016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2814463E-02 (-0.2051845E-03)
number of electron 560.0000105 magnetization
augmentation part 41.6790736 magnetization
Broyden mixing:
rms(total) = 0.13515E-01 rms(broyden)= 0.13398E-01
rms(prec ) = 0.15802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
3.8796 2.5821 2.0700 1.3635 1.3635 1.0197 1.0197 0.6263 0.6263 0.7603
0.7603 0.6196 0.6196 0.5631 0.5631 0.3692 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78161.37908890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94622426
PAW double counting = 82178.91038280 -81782.25810232
entropy T*S EENTRO = 0.13785665
eigenvalues EBANDS = -5189.14959781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01036939 eV
energy without entropy = -846.14822604 energy(sigma->0) = -846.05632161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.2494468E-02 (-0.8776019E-04)
number of electron 560.0000104 magnetization
augmentation part 41.6781475 magnetization
Broyden mixing:
rms(total) = 0.95101E-02 rms(broyden)= 0.93960E-02
rms(prec ) = 0.10963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
4.0247 2.6246 1.7964 1.7964 1.1905 1.1905 0.9708 0.9708 0.6241 0.6241
0.6694 0.6694 0.6398 0.6398 0.5529 0.5529 0.3692 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78166.01792648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96157507
PAW double counting = 82188.47121963 -81791.82063898
entropy T*S EENTRO = 0.13776529
eigenvalues EBANDS = -5184.52681432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01286386 eV
energy without entropy = -846.15062915 energy(sigma->0) = -846.05878562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1259427E-02 (-0.3759550E-04)
number of electron 560.0000105 magnetization
augmentation part 41.6779580 magnetization
Broyden mixing:
rms(total) = 0.73854E-02 rms(broyden)= 0.73664E-02
rms(prec ) = 0.82428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
4.5781 2.7373 2.2172 2.2172 1.0863 1.0863 1.0672 1.0672 0.6248 0.6248
0.7466 0.7466 0.6569 0.6569 0.5596 0.5596 0.5825 0.3692 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78167.72394500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96536270
PAW double counting = 82187.70637597 -81791.05802336
entropy T*S EENTRO = 0.13828181
eigenvalues EBANDS = -5182.82413134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01412329 eV
energy without entropy = -846.15240510 energy(sigma->0) = -846.06021722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1327599E-02 (-0.2892271E-04)
number of electron 560.0000105 magnetization
augmentation part 41.6773324 magnetization
Broyden mixing:
rms(total) = 0.81202E-02 rms(broyden)= 0.81067E-02
rms(prec ) = 0.89432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
5.3663 2.7225 1.9927 1.9927 1.4517 1.4517 1.0583 1.0583 0.6249 0.6249
0.8076 0.8076 0.6597 0.6597 0.5649 0.5649 0.6564 0.5277 0.3692 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78169.78899222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97035688
PAW double counting = 82188.55791703 -81791.91264003
entropy T*S EENTRO = 0.13826059
eigenvalues EBANDS = -5180.76230906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01545089 eV
energy without entropy = -846.15371148 energy(sigma->0) = -846.06153775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4414573E-03 (-0.1466870E-04)
number of electron 560.0000105 magnetization
augmentation part 41.6775166 magnetization
Broyden mixing:
rms(total) = 0.78510E-02 rms(broyden)= 0.78471E-02
rms(prec ) = 0.88454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
5.4640 2.7665 2.1952 2.1952 1.3311 1.3311 0.6249 0.6249 1.0647 1.0647
0.9268 0.9268 0.6601 0.6601 0.5605 0.5605 0.6405 0.5591 0.5591 0.3692
0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78170.73073733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97047430
PAW double counting = 82189.17012234 -81792.52488767
entropy T*S EENTRO = 0.13843899
eigenvalues EBANDS = -5179.82125889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01589234 eV
energy without entropy = -846.15433133 energy(sigma->0) = -846.06203867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.2087138E-03 (-0.4671328E-05)
number of electron 560.0000105 magnetization
augmentation part 41.6775446 magnetization
Broyden mixing:
rms(total) = 0.53527E-02 rms(broyden)= 0.53466E-02
rms(prec ) = 0.60941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
5.8666 2.8294 2.3856 1.7404 1.7404 1.2114 1.1045 1.1045 1.0374 1.0374
0.6250 0.6250 0.7519 0.7519 0.6592 0.6592 0.5626 0.5626 0.6326 0.5664
0.3692 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78170.98113950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96959865
PAW double counting = 82189.27442977 -81792.62898180
entropy T*S EENTRO = 0.13850588
eigenvalues EBANDS = -5179.57046998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01610106 eV
energy without entropy = -846.15460694 energy(sigma->0) = -846.06226968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1981169E-03 (-0.4770013E-05)
number of electron 560.0000105 magnetization
augmentation part 41.6778738 magnetization
Broyden mixing:
rms(total) = 0.42423E-02 rms(broyden)= 0.42400E-02
rms(prec ) = 0.49007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
6.3244 2.8540 2.5285 2.1071 2.1071 1.1654 1.1654 0.6250 0.6250 1.0882
1.0882 0.9846 0.8560 0.8560 0.6569 0.6569 0.5621 0.5621 0.6483 0.6483
0.5859 0.3692 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78171.21198976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96897853
PAW double counting = 82192.53337799 -81795.88796943
entropy T*S EENTRO = 0.13842921
eigenvalues EBANDS = -5179.33908164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01629917 eV
energy without entropy = -846.15472839 energy(sigma->0) = -846.06244224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1312143E-03 (-0.2499849E-05)
number of electron 560.0000105 magnetization
augmentation part 41.6777007 magnetization
Broyden mixing:
rms(total) = 0.23648E-02 rms(broyden)= 0.23461E-02
rms(prec ) = 0.29437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
7.1973 3.0751 2.5934 2.2555 2.2555 1.2483 1.2483 0.6250 0.6250 1.0757
0.9325 0.9325 0.9830 0.9830 0.6575 0.6575 0.7805 0.7805 0.5620 0.5620
0.6769 0.5675 0.3692 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78171.38725854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96976676
PAW double counting = 82194.24933867 -81797.60438870
entropy T*S EENTRO = 0.13860438
eigenvalues EBANDS = -5179.16444887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01643039 eV
energy without entropy = -846.15503477 energy(sigma->0) = -846.06263185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.1125022E-03 (-0.2560928E-05)
number of electron 560.0000105 magnetization
augmentation part 41.6776986 magnetization
Broyden mixing:
rms(total) = 0.97115E-03 rms(broyden)= 0.92537E-03
rms(prec ) = 0.11177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
7.3900 2.9477 2.5217 2.5217 2.5643 1.2388 1.2388 0.6250 0.6250 1.0072
1.0072 1.0916 1.0916 0.6572 0.6572 0.8904 0.8904 0.5619 0.5619 0.7512
0.7512 0.1860 0.3692 0.6442 0.5738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78171.60160620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96964821
PAW double counting = 82194.63694679 -81797.99172227
entropy T*S EENTRO = 0.13867081
eigenvalues EBANDS = -5178.95043616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01654289 eV
energy without entropy = -846.15521370 energy(sigma->0) = -846.06276649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3133098E-04 (-0.9425503E-06)
number of electron 560.0000105 magnetization
augmentation part 41.6776583 magnetization
Broyden mixing:
rms(total) = 0.10091E-02 rms(broyden)= 0.10024E-02
rms(prec ) = 0.10936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
7.4503 2.9350 2.6145 2.6145 2.5743 1.2801 1.2801 1.0508 1.0508 0.6250
0.6250 1.0932 1.0932 0.8928 0.8928 0.6573 0.6573 0.5619 0.5619 0.7376
0.7376 0.1860 0.3692 0.6121 0.6121 0.5670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78171.66175641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96988626
PAW double counting = 82194.74923906 -81798.10385018
entropy T*S EENTRO = 0.13865222
eigenvalues EBANDS = -5178.89070110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01657422 eV
energy without entropy = -846.15522644 energy(sigma->0) = -846.06279163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1891310E-04 (-0.2277628E-06)
number of electron 560.0000105 magnetization
augmentation part 41.6776735 magnetization
Broyden mixing:
rms(total) = 0.11315E-02 rms(broyden)= 0.11305E-02
rms(prec ) = 0.12863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
7.4713 3.0210 2.5327 2.5327 2.5809 1.3430 1.3430 0.6250 0.6250 1.2324
1.2324 1.1304 1.1304 1.0117 1.0117 0.6576 0.6576 0.8307 0.8307 0.5620
0.5620 0.1860 0.3692 0.7070 0.7070 0.6329 0.5731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78171.66772980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96961666
PAW double counting = 82194.56404631 -81797.91851620
entropy T*S EENTRO = 0.13866254
eigenvalues EBANDS = -5178.88462856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01659313 eV
energy without entropy = -846.15525567 energy(sigma->0) = -846.06281398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1140002E-04 (-0.3005561E-06)
number of electron 560.0000105 magnetization
augmentation part 41.6776915 magnetization
Broyden mixing:
rms(total) = 0.69747E-03 rms(broyden)= 0.69499E-03
rms(prec ) = 0.76504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
7.7707 2.9256 2.9256 2.7288 2.7288 1.7942 1.7942 1.1140 1.1140 0.6250
0.6250 1.1185 1.1185 1.0678 1.0678 0.1860 0.6577 0.6577 0.7860 0.7860
0.5620 0.5620 0.3692 0.8383 0.7285 0.7285 0.6534 0.5717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78171.67405353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96927931
PAW double counting = 82194.25336605 -81797.60764177
entropy T*S EENTRO = 0.13857976
eigenvalues EBANDS = -5178.87809028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01660453 eV
energy without entropy = -846.15518429 energy(sigma->0) = -846.06279779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7550996E-05 (-0.1647254E-06)
number of electron 560.0000105 magnetization
augmentation part 41.6776915 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.06478493
-Hartree energ DENC = -78171.69805791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96933923
PAW double counting = 82194.11336599 -81797.46762985
entropy T*S EENTRO = 0.13858518
eigenvalues EBANDS = -5178.85417065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01661209 eV
energy without entropy = -846.15519726 energy(sigma->0) = -846.06280715
--------------------------------------------------------------------------------------------------------
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 -90.0461 2 -90.0512 3 -90.1147 4 -89.8325 5 -89.8555
6 -90.0267 7 -90.2121 8 -89.9415 9 -89.9884 10 -89.7987
11 -89.8335 12 -90.2067 13 -90.0239 14 -90.1023 15 -90.1828
16 -90.0085 17 -91.0083 18 -89.8361 19 -90.1446 20 -89.9888
21 -90.2609 22 -89.9584 23 -89.9095 24 -90.4131 25 -89.8376
26 -90.3231 27 -89.9985 28 -91.0568 29 -90.6450 30 -90.4211
31 -90.6398 32 -75.3840 33 -76.0789 34 -75.9173 35 -75.9713
36 -76.3855 37 -75.8698 38 -75.9047 39 -75.6515 40 -75.8998
41 -76.0149 42 -75.9217 43 -75.6026 44 -75.9190 45 -76.2083
46 -75.8924 47 -76.5490 48 -75.3621 49 -75.7984 50 -75.8646
51 -75.9418 52 -76.3758 53 -75.9638 54 -75.9298 55 -76.0628
56 -75.9048 57 -76.0810 58 -75.9171 59 -76.1414 60 -75.8479
61 -75.8003 62 -76.4261 63 -75.3729 64 -76.2480 65 -75.8735
66 -76.7358 67 -76.4171 68 -76.1642 69 -75.8589 70 -76.4197
71 -75.9148 72 -76.1578 73 -75.9098 74 -76.3211 75 -75.9701
76 -76.5559 77 -76.0160 78 -76.1833 79 -75.3670 80 -75.8309
81 -75.8413 82 -76.3469 83 -76.4226 84 -75.9590 85 -75.8996
86 -76.7277 87 -75.9213 88 -76.3008 89 -75.9197 90 -76.2480
91 -75.8752 92 -75.8197 93 -75.8993 94 -75.7221 95 -76.1457
96 -76.3201 97 -76.1754 98 -76.2392 99 -75.8774 100 -75.4762
101 -77.8756 102 -38.8683 103 -40.6204 104 -38.8792 105 -40.6061
106 -38.8508 107 -40.6449 108 -38.8657 109 -40.6536 110 -40.2434
111 -40.1777 112 -40.5050 113 -40.1018 114 -39.9905 115 -39.7716
116 -41.1507 117 -40.9359
E-fermi : -2.2128 XC(G=0): -6.1293 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.6453 2.00000
2 -22.2219 2.00000
3 -21.6491 2.00000
4 -21.6176 2.00000
5 -21.4868 2.00000
6 -21.4443 2.00000
7 -21.3597 2.00000
8 -21.3148 2.00000
9 -21.2608 2.00000
10 -21.2320 2.00000
11 -21.2148 2.00000
12 -21.1879 2.00000
13 -21.1757 2.00000
14 -21.1469 2.00000
15 -21.0248 2.00000
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19 -20.8480 2.00000
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22 -20.6850 2.00000
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24 -20.6648 2.00000
25 -20.6031 2.00000
26 -20.5506 2.00000
27 -20.4564 2.00000
28 -20.4090 2.00000
29 -20.3499 2.00000
30 -20.3134 2.00000
31 -20.2693 2.00000
32 -20.2208 2.00000
33 -20.2075 2.00000
34 -20.1985 2.00000
35 -20.1641 2.00000
36 -20.0984 2.00000
37 -20.0738 2.00000
38 -20.0293 2.00000
39 -20.0142 2.00000
40 -19.9690 2.00000
41 -19.9507 2.00000
42 -19.9225 2.00000
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44 -19.8574 2.00000
45 -19.8204 2.00000
46 -19.7754 2.00000
47 -19.7537 2.00000
48 -19.7271 2.00000
49 -19.7018 2.00000
50 -19.6830 2.00000
51 -19.6656 2.00000
52 -19.6503 2.00000
53 -19.6401 2.00000
54 -19.6081 2.00000
55 -19.6047 2.00000
56 -19.5884 2.00000
57 -19.5829 2.00000
58 -19.5689 2.00000
59 -19.5519 2.00000
60 -19.5461 2.00000
61 -19.5407 2.00000
62 -19.5332 2.00000
63 -19.5274 2.00000
64 -19.5059 2.00000
65 -19.4966 2.00000
66 -19.4782 2.00000
67 -19.4652 2.00000
68 -19.4561 2.00000
69 -19.3875 2.00000
70 -19.1716 2.00000
71 -11.4839 2.00000
72 -11.0876 2.00000
73 -10.9794 2.00000
74 -10.8330 2.00000
75 -10.6927 2.00000
76 -10.6766 2.00000
77 -10.6642 2.00000
78 -10.6145 2.00000
79 -10.5869 2.00000
80 -10.5428 2.00000
81 -10.3434 2.00000
82 -10.2382 2.00000
83 -9.8815 2.00000
84 -9.8651 2.00000
85 -9.8451 2.00000
86 -9.7676 2.00000
87 -9.7276 2.00000
88 -9.6805 2.00000
89 -9.6279 2.00000
90 -9.6124 2.00000
91 -9.4897 2.00000
92 -9.4764 2.00000
93 -9.3136 2.00000
94 -8.9395 2.00000
95 -8.8727 2.00000
96 -8.8162 2.00000
97 -8.7199 2.00000
98 -8.7071 2.00000
99 -8.6498 2.00000
100 -8.6040 2.00000
101 -8.5238 2.00000
102 -8.4894 2.00000
103 -8.4326 2.00000
104 -8.3376 2.00000
105 -8.3217 2.00000
106 -8.2379 2.00000
107 -8.1602 2.00000
108 -8.0877 2.00000
109 -8.0352 2.00000
110 -7.9431 2.00000
111 -7.9316 2.00000
112 -7.9113 2.00000
113 -7.8944 2.00000
114 -7.8681 2.00000
115 -7.7979 2.00000
116 -7.7910 2.00000
117 -7.7551 2.00000
118 -7.7322 2.00000
119 -7.7114 2.00000
120 -7.7009 2.00000
121 -7.6773 2.00000
122 -7.6336 2.00000
123 -7.6060 2.00000
124 -7.5843 2.00000
125 -7.5436 2.00000
126 -7.5199 2.00000
127 -7.4710 2.00000
128 -7.4540 2.00000
129 -7.4311 2.00000
130 -7.3887 2.00000
131 -7.3453 2.00000
132 -7.3128 2.00000
133 -7.2757 2.00000
134 -7.2613 2.00000
135 -7.2401 2.00000
136 -7.1591 2.00000
137 -7.1302 2.00000
138 -7.1003 2.00000
139 -7.0149 2.00000
140 -6.9246 2.00000
141 -6.7516 2.00000
142 -6.5333 2.00000
143 -6.4003 2.00000
144 -6.0433 2.00000
145 -5.8051 2.00000
146 -5.6538 2.00000
147 -5.6248 2.00000
148 -5.5764 2.00000
149 -5.5143 2.00000
150 -5.4822 2.00000
151 -5.4457 2.00000
152 -5.4152 2.00000
153 -5.3634 2.00000
154 -5.3184 2.00000
155 -5.2740 2.00000
156 -5.2625 2.00000
157 -5.2542 2.00000
158 -5.2400 2.00000
159 -5.2226 2.00000
160 -5.1993 2.00000
161 -5.1630 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57692.19170 57493.33338-69036.64878 -11.64480 332.36874 -121.68918
Hartree 67745.58206 67286.82932-56860.90963 39.19092 365.21450 -61.29485
E(xc) -2610.79909 -2609.25024 -2610.73687 0.73203 -0.19625 -0.43065
Local ************************117988.12014 -8.72301 -714.41595 150.97531
n-local -802.10475 -796.76732 -783.11526 -10.31497 -3.58242 0.66064
augment 335.88077 331.29739 330.39989 0.06215 1.42523 1.89724
Kinetic 10538.69235 10463.62167 10448.48446 -0.05575 20.26553 29.49407
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1459748 -25.9327081 -40.8088515 9.2465742 1.0793811 -0.3874264
in kB -13.7897282 -18.6778161 -29.3922340 6.6597678 0.7774152 -0.2790406
external PRESSURE = -20.6199261 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.104E+03 -.882E+02 0.784E+02 0.519E-12 0.853E-13 -.327E-12 0.104E+03 0.883E+02 -.782E+02 -.164E-01 0.733E-02 -.144E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.012673 0.087564 -0.007513
3.61639 1.20186 7.19583 -0.069425 -0.048343 -0.001932
2.94047 0.85573 14.25670 -0.078876 -0.098450 0.053905
0.95336 3.86737 3.50655 -0.036239 0.007663 0.096081
0.88511 3.71588 10.83686 -0.220575 0.403200 -0.812493
3.39957 3.60760 5.35624 0.013140 0.012155 0.054382
3.33505 3.36863 12.56461 0.226680 0.164335 -0.140469
1.23036 6.14443 8.94875 -0.076642 -0.170893 0.125376
3.67381 6.07690 7.18436 -0.008928 0.008685 0.116044
3.23384 5.76300 14.45380 0.205818 -0.054337 0.036942
1.08088 8.72505 3.43409 0.000303 -0.003967 0.099359
0.83505 8.52989 10.86021 0.379814 -0.216827 -0.029329
3.47900 8.48857 5.35309 0.000497 -0.053458 0.084625
3.35298 8.16724 12.63104 0.044587 0.063946 -0.070225
6.06295 1.68164 9.06016 0.065441 -0.071742 -0.254080
8.44711 0.95776 7.22042 0.084627 -0.006728 -0.045099
7.90021 1.21039 14.46772 0.108458 0.014057 -0.007338
5.78885 3.58967 3.47989 0.008945 0.014064 0.070813
5.82152 4.13223 10.79981 -0.280197 0.875850 -0.264375
8.22723 3.38064 5.37634 0.033474 0.018816 0.088655
8.14519 3.44896 12.55590 0.031320 0.025647 0.031834
6.13485 6.60862 9.02305 -0.036947 -0.089001 0.080865
8.50944 5.88563 7.14719 0.042169 0.037920 0.085480
7.94211 6.40832 15.28292 0.131943 0.028742 -0.088332
5.86005 8.46696 3.45793 0.005430 0.022069 0.094970
5.72428 9.00627 10.85230 0.374388 -0.680613 0.516090
8.32562 8.27961 5.30484 0.009395 -0.022120 0.103623
8.16946 8.34096 12.77526 0.038652 0.041127 -0.119788
9.39673 3.78394 15.24950 0.031147 -0.089836 -0.033953
5.24835 2.17241 15.23678 -0.016888 0.087138 0.141669
5.51885 5.02981 16.55331 0.162731 0.063586 -0.085925
0.67119 0.16173 2.42132 -0.004814 -0.013106 -0.040719
0.76780 0.29346 10.27278 -0.097201 -0.034774 0.014891
2.91128 2.35946 6.28834 0.000196 0.031753 -0.011521
2.93114 1.80519 12.91933 -0.023905 -0.024810 0.035613
1.47831 2.63152 2.52086 0.015047 0.001617 -0.048905
1.49556 2.70844 9.72226 -0.033963 -0.141745 -0.049596
4.04844 4.78404 6.27610 0.014680 -0.107617 -0.060766
3.45991 4.25301 13.92918 -0.052140 -0.149545 0.023951
4.50654 3.02370 4.31286 0.058447 -0.025165 -0.044673
4.34341 3.66693 11.26079 -0.551234 -0.720382 1.270696
2.14386 4.25717 4.55451 -0.073498 0.019475 -0.050967
1.90679 3.96059 12.03086 0.000619 -0.009439 0.091264
2.57870 0.69806 8.34730 0.034020 -0.003751 -0.020038
1.45689 0.69718 14.93023 0.088319 -0.051134 -0.143793
0.11021 1.42344 7.87481 -0.027413 0.019301 -0.017866
8.73819 2.25784 15.43392 -0.062907 -0.003170 -0.026268
0.46855 5.08377 2.57039 0.015241 -0.001649 -0.024800
0.66453 5.14960 10.10374 -0.270422 0.137352 -0.387459
2.97805 7.24526 6.28421 -0.020724 0.085161 -0.066070
3.72295 6.70149 13.20523 -0.044578 0.089204 -0.098084
1.58928 7.44464 2.49881 0.011347 -0.016118 -0.043316
1.37728 7.59736 9.65529 -0.046382 0.124491 0.036192
4.08337 9.68223 6.28579 0.018072 -0.055303 -0.032466
3.65554 9.19947 13.85492 -0.075842 -0.026412 -0.006111
4.61780 7.90053 4.34818 0.054670 0.008136 -0.040374
4.25961 8.49336 11.33067 0.242849 0.066454 -0.190786
2.24916 9.12422 4.50229 -0.066967 0.025246 -0.051318
1.80294 8.39918 12.17253 -0.020076 0.006232 0.020398
2.67365 5.63953 8.39714 0.047049 0.021674 -0.062487
0.25361 6.27231 7.66067 -0.003251 0.049108 -0.068476
8.98645 5.25042 15.92081 0.106970 -0.057415 0.058047
5.41072 9.63904 2.44869 0.023690 -0.014569 -0.035368
5.58200 0.79556 10.34351 0.073208 -0.059381 0.276334
7.93904 1.91280 6.00913 -0.028001 0.056696 -0.017919
7.63196 1.96584 13.03453 -0.015636 0.005191 0.041947
6.31234 2.32119 2.53686 -0.010106 -0.008601 -0.038306
6.39338 3.17739 9.61049 0.078746 -0.049167 0.216584
8.53974 4.34863 6.64330 -0.020338 -0.111671 -0.088696
8.97564 4.18229 13.72566 0.008140 0.030869 0.032056
9.47558 3.22251 4.35528 0.092011 -0.019682 -0.078128
9.19630 3.19497 11.41241 1.097664 -0.331934 -1.744455
6.95325 3.96298 4.55802 -0.069472 0.017398 -0.051530
6.85819 4.25781 12.05110 -0.001738 0.009710 0.023937
7.36775 0.96360 8.43014 -0.110296 0.029718 0.085671
6.48190 1.04315 15.28773 0.035825 -0.094293 0.024620
4.92637 1.82554 7.91693 0.055432 0.017635 0.072352
3.81608 1.45429 15.51056 -0.073420 0.037528 -0.055058
5.37401 4.77851 2.47698 0.012550 0.011071 -0.050735
5.70209 5.65574 10.26315 -0.204890 0.042334 -0.319731
8.02405 6.79255 5.89061 -0.025335 0.079013 -0.065537
8.13493 7.00484 13.74406 0.023826 0.030413 -0.116158
6.35244 7.18407 2.51896 0.016284 0.001239 -0.039403
6.29235 8.10836 9.62738 -0.016543 0.138832 -0.028239
8.64195 9.21814 6.59683 0.000366 -0.060747 -0.048655
8.59262 9.54158 13.93245 0.003856 0.062331 0.046491
9.57290 8.14634 4.28435 0.100165 -0.007235 -0.076133
9.10077 8.08767 11.38626 -0.885737 0.388933 1.983683
7.05564 8.87635 4.48975 -0.087485 0.047854 -0.076258
6.73196 8.83879 12.16545 -0.009661 -0.023921 0.021490
7.53745 6.07474 8.42896 -0.024381 -0.009029 -0.007676
6.50693 5.68021 15.37345 -0.067210 -0.070195 -0.264336
5.04257 6.65376 7.83014 -0.017430 0.022272 -0.067953
4.14438 5.81977 15.80961 0.164559 -0.058845 -0.179857
5.37379 3.40285 16.27143 -0.052889 0.111984 -0.031053
5.26353 2.62880 13.65028 -0.086699 0.033896 -0.072039
8.11229 7.61375 16.38154 0.040772 0.061920 0.107376
1.17948 3.57695 15.76984 -0.023281 0.021098 -0.001107
1.72983 6.33308 14.77284 0.098382 -0.044850 0.067645
6.57297 4.99577 17.89638 -0.350575 0.418216 -0.146291
4.28538 5.68065 18.03346 0.422138 0.323400 0.880759
0.97890 1.10553 2.51757 -0.001013 -0.007732 0.007694
1.91994 2.91559 1.70414 0.005498 -0.010254 0.024386
0.90863 5.97807 2.57133 -0.004205 -0.015504 0.013340
2.02044 7.69333 1.66475 -0.000722 -0.009536 0.042373
5.74587 0.83143 2.53578 0.000759 -0.018212 -0.010260
6.68857 2.58671 1.68167 0.000122 -0.004010 0.028062
5.74850 5.70069 2.54215 0.004942 -0.013164 0.009524
6.74205 7.43679 1.66582 0.007844 -0.014260 0.036360
5.98137 2.20500 13.12534 -0.031183 0.034411 0.020283
0.77701 0.14068 14.49818 0.004837 0.047343 0.040144
7.51105 8.36965 16.28221 0.037208 0.075506 0.002554
1.44658 2.63328 15.79376 -0.006625 0.054662 -0.010370
1.21669 5.95563 15.51018 0.067937 -0.002402 0.032361
7.52604 5.16204 17.77424 -0.243887 -0.061067 -0.250596
4.85110 6.15415 18.68989 -0.103126 -0.487081 -0.081843
3.85675 6.36050 17.45646 -0.298654 -0.218049 0.031616
-----------------------------------------------------------------------------------
total drift: 0.077413 0.049435 0.040807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0166120857 eV
energy without entropy= -846.1551972637 energy(sigma->0) = -846.06280715
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.983 0.499 2.113
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.533 2.158
6 0.619 0.975 0.509 2.103
7 0.606 0.930 0.476 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.980 0.504 2.110
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.514 2.114
13 0.619 0.974 0.508 2.102
14 0.624 0.987 0.517 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.040
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.621 0.949 0.473 2.044
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.980 0.518 2.116
28 0.599 0.888 0.429 1.916
29 0.623 0.957 0.475 2.056
30 0.625 0.972 0.493 2.090
31 0.587 0.866 0.424 1.878
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.975 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.254
44 1.235 2.992 0.006 4.232
45 1.240 2.966 0.010 4.215
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
48 1.238 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.237 2.989 0.006 4.232
52 1.238 2.971 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 2.985 0.007 4.233
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.950 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.006 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.008 4.223
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.229 2.969 0.004 4.203
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.239 2.953 0.006 4.198
89 1.233 2.994 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.981 0.006 4.227
93 1.230 3.008 0.005 4.243
94 1.239 2.963 0.005 4.207
95 1.229 2.991 0.005 4.225
96 1.245 2.982 0.010 4.237
97 1.244 2.955 0.011 4.210
98 1.245 2.956 0.011 4.212
99 1.243 2.958 0.010 4.211
100 1.242 2.945 0.010 4.196
101 1.255 2.946 0.015 4.216
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.160
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.149 0.005 0.000 0.155
117 0.146 0.006 0.000 0.152
--------------------------------------------------
tot 108.09 239.20 16.07 363.36
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1089.649
User time (sec): 856.138
System time (sec): 233.511
Elapsed time (sec): 1090.171
Maximum memory used (kb): 949996.
Average memory used (kb): N/A
Minor page faults: 355675
Major page faults: 0
Voluntary context switches: 27591