iterations/neb0_image05_iter73_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 23:43:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.334 0.591 0.616- 39 1.61 51 1.63 94 1.63 99 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 57 1.61 51 1.62 59 1.63 55 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.355 0.536- 72 1.58 74 1.60 70 1.62 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 0.817 0.659 0.652- 92 1.62 97 1.64 82 1.66 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.857 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.62 62 1.67 47 1.67
30 0.538 0.225 0.651- 95 1.62 78 1.63 96 1.66 76 1.68
31 0.568 0.518 0.706- 95 1.66 92 1.67 100 1.69 94 1.72 101 2.08
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.353 0.435 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 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 0.381 0.687 0.563- 14 1.62 10 1.63
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.61 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 14 1.63 12 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.923 0.539 0.680- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.203 0.557- 17 1.64 21 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.430 0.586- 21 1.62 29 1.62
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.108 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.390 0.151 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 0.720 0.586- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.881 0.980 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.583 0.655- 24 1.62 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.430 0.597 0.673- 10 1.63 31 1.72
95 0.551 0.351 0.695- 30 1.62 31 1.66
96 0.538 0.271 0.583- 110 0.99 30 1.66
97 0.834 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.673- 113 0.98 29 1.62
99 0.180 0.650 0.631- 114 0.98 10 1.64
100 0.674 0.524 0.763- 115 0.98 31 1.69
101 0.439 0.581 0.771- 116 0.99 117 0.99 31 2.08
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.613 0.227 0.561- 96 0.99
111 0.078 0.015 0.619- 45 0.98
112 0.773 0.861 0.695- 97 0.97
113 0.149 0.272 0.674- 98 0.98
114 0.129 0.610 0.663- 99 0.98
115 0.772 0.528 0.755- 100 0.98
116 0.503 0.626 0.798- 101 0.99
117 0.383 0.645 0.748- 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
0.301381800 0.087323390 0.608152010
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342961460 0.345288510 0.536062390
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.334177880 0.591248170 0.616269270
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343688400 0.838905270 0.538799370
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810226700 0.124823200 0.617819740
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835951680 0.354530990 0.536050900
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817124030 0.658967900 0.652396490
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838512960 0.856898260 0.545146450
0.964546680 0.388288530 0.650847860
0.537573240 0.224709950 0.650832680
0.567987000 0.518406220 0.705556450
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300327020 0.184879470 0.551164000
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.353034290 0.434884490 0.594812970
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195665540 0.406115750 0.513717760
0.264636230 0.071637870 0.356300840
0.149901100 0.070848320 0.636785600
0.011309780 0.146078830 0.336132900
0.896506720 0.232347720 0.658899210
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381352430 0.687268300 0.562641540
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.373990190 0.943574930 0.591592740
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184717630 0.861828830 0.519544950
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923487270 0.538592390 0.680055990
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782780320 0.202635400 0.556782110
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921423860 0.430076730 0.586150070
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.704138920 0.437322900 0.514449480
0.756106810 0.098888730 0.359836870
0.664538240 0.108209030 0.653018800
0.505562790 0.187344010 0.337930610
0.390027010 0.151055300 0.661642920
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.835066070 0.719506260 0.586405550
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880658040 0.979868530 0.595100360
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690611420 0.906726240 0.519261160
0.773522520 0.623413830 0.359786520
0.669914500 0.582802350 0.654597480
0.517488120 0.682834440 0.334225970
0.430233910 0.597075650 0.673427900
0.550721400 0.350956430 0.695178910
0.538311810 0.270648980 0.582800170
0.834365570 0.782679880 0.699623620
0.120912650 0.368016810 0.673285680
0.180478180 0.650266630 0.631252860
0.674126930 0.523777950 0.762681230
0.439200960 0.580807550 0.771219820
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
0.612557690 0.226823080 0.560650560
0.078445980 0.014562320 0.618931760
0.773011940 0.860823310 0.695170720
0.148711190 0.271504770 0.673895020
0.128606050 0.610127120 0.662773760
0.772446320 0.528268410 0.754601130
0.503394310 0.625538520 0.798088960
0.383000740 0.645178130 0.748219580
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
0.30138180 0.08732339 0.60815201
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34296146 0.34528851 0.53606239
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33417788 0.59124817 0.61626927
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34368840 0.83890527 0.53879937
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81022670 0.12482320 0.61781974
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83595168 0.35453099 0.53605090
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81712403 0.65896790 0.65239649
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83851296 0.85689826 0.54514645
0.96454668 0.38828853 0.65084786
0.53757324 0.22470995 0.65083268
0.56798700 0.51840622 0.70555645
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30032702 0.18487947 0.55116400
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35303429 0.43488449 0.59481297
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19566554 0.40611575 0.51371776
0.26463623 0.07163787 0.35630084
0.14990110 0.07084832 0.63678560
0.01130978 0.14607883 0.33613290
0.89650672 0.23234772 0.65889921
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38135243 0.68726830 0.56264154
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37399019 0.94357493 0.59159274
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18471763 0.86182883 0.51954495
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92348727 0.53859239 0.68005599
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78278032 0.20263540 0.55678211
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92142386 0.43007673 0.58615007
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70413892 0.43732290 0.51444948
0.75610681 0.09888873 0.35983687
0.66453824 0.10820903 0.65301880
0.50556279 0.18734401 0.33793061
0.39002701 0.15105530 0.66164292
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83506607 0.71950626 0.58640555
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88065804 0.97986853 0.59510036
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69061142 0.90672624 0.51926116
0.77352252 0.62341383 0.35978652
0.66991450 0.58280235 0.65459748
0.51748812 0.68283444 0.33422597
0.43023391 0.59707565 0.67342790
0.55072140 0.35095643 0.69517891
0.53831181 0.27064898 0.58280017
0.83436557 0.78267988 0.69962362
0.12091265 0.36801681 0.67328568
0.18047818 0.65026663 0.63125286
0.67412693 0.52377795 0.76268123
0.43920096 0.58080755 0.77121982
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
0.61255769 0.22682308 0.56065056
0.07844598 0.01456232 0.61893176
0.77301194 0.86082331 0.69517072
0.14871119 0.27150477 0.67389502
0.12860605 0.61012712 0.66277376
0.77244632 0.52826841 0.75460113
0.50339431 0.62553852 0.79808896
0.38300074 0.64517813 0.74821958
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93676070 0.85090706 14.24759068
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34192621 3.36460173 12.55869813
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.25633620 5.76131137 14.43775925
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34900975 8.17456140 12.62281922
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89510824 1.21631720 14.47408317
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14578067 3.45466342 12.55842895
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96231803 6.42119409 15.28413620
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17073861 8.34989085 12.77151658
9.39885150 3.78360769 15.24785539
5.23828567 2.18964566 15.24749976
5.53464708 5.05151610 16.52955073
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92648259 1.80152472 12.91249382
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.44007909 4.23765363 13.93508792
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90662763 3.95732183 12.03521529
2.57870011 0.69806233 8.34730206
1.46068429 0.69036870 14.91840927
0.11020612 1.42343886 7.87481402
8.73584836 2.26407053 15.43647984
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71602011 6.69696224 13.18138595
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64428009 9.19449606 13.85964540
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79994770 8.39793590 12.17173283
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.99875547 5.24821660 15.93213412
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62766193 1.97454418 13.04411310
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97864895 4.19080528 13.73213627
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.86135496 4.26141428 12.05235779
7.36774671 0.96360343 8.43014304
6.47547326 1.05442342 15.29871548
4.92636561 1.82553998 7.91693019
3.80054799 1.47193118 15.50075860
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13715101 7.01109924 13.73812158
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58141375 9.54815251 13.94182080
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72953867 8.83543063 12.16508429
7.53745096 6.07474385 8.42896346
6.52786126 5.67901260 15.33570029
5.04256984 6.65375729 7.83013907
4.19233689 5.81809620 15.77685334
5.36640555 3.41983176 16.28642905
5.24548254 2.63729027 13.65365589
8.13032511 7.62668321 16.39055829
1.17821155 3.58607356 15.77352146
1.75863714 6.33640613 14.78879000
6.56890853 5.10385995 17.86785180
4.27971470 5.65957463 18.06789115
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
5.96895815 2.21023667 13.13474191
0.76440273 0.14189991 14.50013522
7.53247571 8.38813780 16.28623717
1.44908942 2.64562936 15.78779688
1.25317851 5.94527390 15.52725156
7.52696412 5.14761643 17.67855380
4.90523524 6.09544751 18.69737277
3.73208177 6.28682216 17.52904889
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4227001E+04 (-0.2387574E+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 = 46180.62133110
-Hartree energ DENC = -76289.34644918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21545911
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00853994
eigenvalues EBANDS = -1937.55760827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.00118911 eV
energy without entropy = 4226.99264916 energy(sigma->0) = 4226.99834246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4655486E+04 (-0.4559191E+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 = 46180.62133110
-Hartree energ DENC = -76289.34644918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21545911
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01932005
eigenvalues EBANDS = -6593.05485828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.48528080 eV
energy without entropy = -428.50460085 energy(sigma->0) = -428.49172082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139881E+03 (-0.5117329E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -76289.34644918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21545911
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05293051
eigenvalues EBANDS = -7107.07652528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.47333733 eV
energy without entropy = -942.52626784 energy(sigma->0) = -942.49098084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1232217E+02 (-0.1227631E+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 = 46180.62133110
-Hartree energ DENC = -76289.34644918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21545911
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05580428
eigenvalues EBANDS = -7119.40157297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.79551125 eV
energy without entropy = -954.85131553 energy(sigma->0) = -954.81411268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3995340E+00 (-0.3990156E+00)
number of electron 560.0000024 magnetization
augmentation part 51.8849849 magnetization
Broyden mixing:
rms(total) = 0.81123E+01 rms(broyden)= 0.81067E+01
rms(prec ) = 0.84244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -76289.34644918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21545911
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05501888
eigenvalues EBANDS = -7119.80032154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19504522 eV
energy without entropy = -955.25006410 energy(sigma->0) = -955.21338485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080145E+03 (-0.4697814E+02)
number of electron 560.0000022 magnetization
augmentation part 42.2527399 magnetization
Broyden mixing:
rms(total) = 0.37468E+01 rms(broyden)= 0.37445E+01
rms(prec ) = 0.37804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -77608.14225613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.94753101
PAW double counting = 45837.55301450 -45440.88223165
entropy T*S EENTRO = 0.08229550
eigenvalues EBANDS = -5753.07744717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18059186 eV
energy without entropy = -847.26288736 energy(sigma->0) = -847.20802369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5011040E+00 (-0.1472349E+01)
number of electron 560.0000021 magnetization
augmentation part 41.5610879 magnetization
Broyden mixing:
rms(total) = 0.14646E+01 rms(broyden)= 0.14643E+01
rms(prec ) = 0.14949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.2748 1.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -77826.03068087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08427551
PAW double counting = 65353.02345900 -64956.03046877
entropy T*S EENTRO = 0.09175492
eigenvalues EBANDS = -5546.15632977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67948789 eV
energy without entropy = -846.77124282 energy(sigma->0) = -846.71007287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.3746146E+00 (-0.1588321E+00)
number of electron 560.0000019 magnetization
augmentation part 41.7772017 magnetization
Broyden mixing:
rms(total) = 0.61574E+00 rms(broyden)= 0.61569E+00
rms(prec ) = 0.63450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
1.0597 1.0597 2.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -77939.20396446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95032070
PAW double counting = 75241.54259424 -74844.57247613
entropy T*S EENTRO = 0.01799084
eigenvalues EBANDS = -5436.37784059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30487330 eV
energy without entropy = -846.32286414 energy(sigma->0) = -846.31087025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9253918E-01 (-0.6400742E-01)
number of electron 560.0000019 magnetization
augmentation part 41.7239910 magnetization
Broyden mixing:
rms(total) = 0.11542E+00 rms(broyden)= 0.11537E+00
rms(prec ) = 0.12977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
2.4820 1.2892 0.9934 1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78064.62321784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26230341
PAW double counting = 82588.68896017 -82192.24084051
entropy T*S EENTRO = 0.01782990
eigenvalues EBANDS = -5315.65587134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21233411 eV
energy without entropy = -846.23016402 energy(sigma->0) = -846.21827742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1386445E-01 (-0.1574234E-01)
number of electron 560.0000020 magnetization
augmentation part 41.6654619 magnetization
Broyden mixing:
rms(total) = 0.77814E-01 rms(broyden)= 0.77722E-01
rms(prec ) = 0.88885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
2.5366 1.4268 0.9443 0.9443 1.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78103.63821903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39878409
PAW double counting = 82824.15751821 -82427.74573976
entropy T*S EENTRO = 0.03458476
eigenvalues EBANDS = -5277.74390002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19846966 eV
energy without entropy = -846.23305442 energy(sigma->0) = -846.20999791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.1193144E-01 (-0.2237396E-02)
number of electron 560.0000020 magnetization
augmentation part 41.6854164 magnetization
Broyden mixing:
rms(total) = 0.48293E-01 rms(broyden)= 0.48227E-01
rms(prec ) = 0.60189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4393
2.4305 2.0358 1.0351 1.0351 1.0495 1.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78119.25503843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52596896
PAW double counting = 82655.45921780 -82258.95251684
entropy T*S EENTRO = 0.04659732
eigenvalues EBANDS = -5262.34926912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18653822 eV
energy without entropy = -846.23313554 energy(sigma->0) = -846.20207066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.2561340E-02 (-0.1780717E-02)
number of electron 560.0000018 magnetization
augmentation part 41.6713811 magnetization
Broyden mixing:
rms(total) = 0.76332E-01 rms(broyden)= 0.75979E-01
rms(prec ) = 0.87118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
2.5010 1.9514 1.0201 1.0201 1.0561 1.0561 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78142.61096670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74411206
PAW double counting = 82287.79496400 -81891.24997682
entropy T*S EENTRO = 0.04857594
eigenvalues EBANDS = -5239.24918744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18397688 eV
energy without entropy = -846.23255281 energy(sigma->0) = -846.20016886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.7219604E-02 (-0.9482881E-03)
number of electron 560.0000019 magnetization
augmentation part 41.6731995 magnetization
Broyden mixing:
rms(total) = 0.33195E-01 rms(broyden)= 0.33048E-01
rms(prec ) = 0.41766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.4993 2.2284 1.0524 1.0524 1.0216 1.0216 0.4710 0.4710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78144.18965361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76076187
PAW double counting = 82304.27942781 -81907.72436235
entropy T*S EENTRO = 0.05063843
eigenvalues EBANDS = -5237.69207151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17675727 eV
energy without entropy = -846.22739570 energy(sigma->0) = -846.19363675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.1591811E-02 (-0.5046715E-03)
number of electron 560.0000019 magnetization
augmentation part 41.6773049 magnetization
Broyden mixing:
rms(total) = 0.18576E-01 rms(broyden)= 0.18551E-01
rms(prec ) = 0.27311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
2.8268 2.5124 1.0118 1.0118 1.1721 1.1721 0.9502 0.7186 0.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78154.82264379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80373565
PAW double counting = 82216.59361757 -81820.00092878
entropy T*S EENTRO = 0.05246758
eigenvalues EBANDS = -5227.13991579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17516546 eV
energy without entropy = -846.22763304 energy(sigma->0) = -846.19265466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2348420E-03 (-0.3457390E-03)
number of electron 560.0000019 magnetization
augmentation part 41.6814911 magnetization
Broyden mixing:
rms(total) = 0.12383E-01 rms(broyden)= 0.12342E-01
rms(prec ) = 0.18057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
3.0793 2.5662 1.7474 1.0852 1.0852 0.9899 0.9899 0.9989 0.7875 0.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78169.45160048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85715996
PAW double counting = 82146.37986974 -81749.74896903
entropy T*S EENTRO = 0.05549683
eigenvalues EBANDS = -5212.60585941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17540030 eV
energy without entropy = -846.23089713 energy(sigma->0) = -846.19389925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3831043E-02 (-0.2892144E-03)
number of electron 560.0000019 magnetization
augmentation part 41.6797462 magnetization
Broyden mixing:
rms(total) = 0.95328E-02 rms(broyden)= 0.94811E-02
rms(prec ) = 0.13079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
3.4559 2.5972 1.6759 1.1438 1.1438 1.0860 1.0254 1.0254 0.8025 0.6813
0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78182.34461076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90985500
PAW double counting = 82179.55114926 -81782.92172372
entropy T*S EENTRO = 0.06064873
eigenvalues EBANDS = -5199.77305196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17923135 eV
energy without entropy = -846.23988008 energy(sigma->0) = -846.19944759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1582866E-02 (-0.1807781E-03)
number of electron 560.0000019 magnetization
augmentation part 41.6774103 magnetization
Broyden mixing:
rms(total) = 0.99795E-02 rms(broyden)= 0.99391E-02
rms(prec ) = 0.14325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
3.5029 2.6025 1.6711 1.1380 1.1380 1.0818 1.0255 1.0255 0.7519 0.5830
0.3936 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78186.43664792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92850554
PAW double counting = 82179.40860902 -81782.78089621
entropy T*S EENTRO = 0.06668233
eigenvalues EBANDS = -5195.70556906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18081421 eV
energy without entropy = -846.24749654 energy(sigma->0) = -846.20304166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4048842E-04 (-0.6407100E-04)
number of electron 560.0000019 magnetization
augmentation part 41.6776751 magnetization
Broyden mixing:
rms(total) = 0.10399E-01 rms(broyden)= 0.10396E-01
rms(prec ) = 0.14758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
3.4515 2.6196 1.6531 1.0269 1.0269 1.2100 1.2100 1.1236 0.7245 0.7245
0.3933 0.1551 0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78186.45038308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92848762
PAW double counting = 82179.37004986 -81782.74225815
entropy T*S EENTRO = 0.06693463
eigenvalues EBANDS = -5195.69218767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18085470 eV
energy without entropy = -846.24778933 energy(sigma->0) = -846.20316625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.1401819E-03 (-0.1740131E-05)
number of electron 560.0000019 magnetization
augmentation part 41.6771827 magnetization
Broyden mixing:
rms(total) = 0.99873E-02 rms(broyden)= 0.99872E-02
rms(prec ) = 0.14401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
3.6128 2.6207 1.6265 1.6265 1.0127 1.0127 1.1245 1.1245 0.8546 0.8546
0.7414 0.3934 0.4365 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78186.70871115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93252560
PAW double counting = 82184.57652453 -81787.95100734
entropy T*S EENTRO = 0.06690193
eigenvalues EBANDS = -5195.43573055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18099488 eV
energy without entropy = -846.24789682 energy(sigma->0) = -846.20329553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1991107E-02 (-0.4748855E-03)
number of electron 560.0000019 magnetization
augmentation part 41.6743749 magnetization
Broyden mixing:
rms(total) = 0.26425E-01 rms(broyden)= 0.26413E-01
rms(prec ) = 0.28182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
3.8275 2.6329 1.7254 1.7254 1.0386 1.0386 1.1072 1.1072 0.8473 0.8473
0.7801 0.3933 0.5251 0.5251 0.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78189.80013109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96080945
PAW double counting = 82191.49352233 -81794.87649851
entropy T*S EENTRO = 0.06258215
eigenvalues EBANDS = -5192.36177240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18298599 eV
energy without entropy = -846.24556814 energy(sigma->0) = -846.20384671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4067176E-03 (-0.4700479E-04)
number of electron 560.0000019 magnetization
augmentation part 41.6737710 magnetization
Broyden mixing:
rms(total) = 0.25536E-01 rms(broyden)= 0.25536E-01
rms(prec ) = 0.27336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
3.8718 2.6311 1.7292 1.7292 1.0375 1.0375 1.1074 1.1074 0.8354 0.8354
0.7968 0.3933 0.4899 0.4899 0.5250 0.5250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78190.59862800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96633366
PAW double counting = 82199.33020600 -81802.71575031
entropy T*S EENTRO = 0.06236869
eigenvalues EBANDS = -5191.56642483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18339271 eV
energy without entropy = -846.24576140 energy(sigma->0) = -846.20418227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1532812E-02 (-0.1268157E-03)
number of electron 560.0000019 magnetization
augmentation part 41.6730839 magnetization
Broyden mixing:
rms(total) = 0.42277E-01 rms(broyden)= 0.42275E-01
rms(prec ) = 0.43888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
3.8748 2.6313 1.7254 1.7254 1.0356 1.0356 1.1083 1.1083 0.8267 0.8267
0.8013 0.7809 0.7809 0.3933 0.5449 0.5449 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78191.60541779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97352182
PAW double counting = 82211.99698666 -81815.38410705
entropy T*S EENTRO = 0.06250848
eigenvalues EBANDS = -5190.56691973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18492552 eV
energy without entropy = -846.24743400 energy(sigma->0) = -846.20576168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6904882E-03 (-0.2843039E-04)
number of electron 560.0000019 magnetization
augmentation part 41.6727111 magnetization
Broyden mixing:
rms(total) = 0.50375E-01 rms(broyden)= 0.50375E-01
rms(prec ) = 0.52081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
3.9082 2.6464 1.4333 1.8623 1.6131 0.5849 0.5849 0.8447 0.8447 1.0438
1.0438 1.1045 1.1045 0.8055 0.8055 0.8074 0.3933 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78191.94211355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97860362
PAW double counting = 82214.27179735 -81817.65952960
entropy T*S EENTRO = 0.06297404
eigenvalues EBANDS = -5190.23584994
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18561601 eV
energy without entropy = -846.24859005 energy(sigma->0) = -846.20660736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.6807906E-03 (-0.7689547E-04)
number of electron 560.0000019 magnetization
augmentation part 41.6740589 magnetization
Broyden mixing:
rms(total) = 0.33807E-01 rms(broyden)= 0.33805E-01
rms(prec ) = 0.35370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
3.9416 3.1140 2.6117 1.5437 1.5437 0.5838 0.5838 1.7347 1.6014 1.0581
1.0581 1.1350 1.1350 0.8522 0.8522 0.8128 0.3933 0.5404 0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78192.22924197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96612594
PAW double counting = 82207.12711472 -81810.51227215
entropy T*S EENTRO = 0.06080994
eigenvalues EBANDS = -5189.93597378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18493522 eV
energy without entropy = -846.24574516 energy(sigma->0) = -846.20520520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3016248E-03 (-0.2281175E-03)
number of electron 560.0000019 magnetization
augmentation part 41.6770253 magnetization
Broyden mixing:
rms(total) = 0.14382E-01 rms(broyden)= 0.14362E-01
rms(prec ) = 0.15573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
3.5634 4.1097 2.5875 1.9144 1.9144 1.6813 1.6813 0.5838 0.5838 1.0418
1.0418 1.1203 1.1203 0.8583 0.8583 0.8207 0.7289 0.3933 0.6075 0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78193.43229125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94403565
PAW double counting = 82204.97873614 -81808.35822743
entropy T*S EENTRO = 0.05649024
eigenvalues EBANDS = -5188.71248228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18523684 eV
energy without entropy = -846.24172708 energy(sigma->0) = -846.20406692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.9344829E-03 (-0.1347726E-03)
number of electron 560.0000019 magnetization
augmentation part 41.6781071 magnetization
Broyden mixing:
rms(total) = 0.10258E-01 rms(broyden)= 0.10236E-01
rms(prec ) = 0.10984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
3.9728 4.2776 2.5766 1.9571 1.9571 1.9797 1.9797 0.5838 0.5838 1.0413
1.0413 1.1066 1.1066 0.9219 0.9219 0.8730 0.8060 0.8060 0.3933 0.5801
0.5801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78194.90522601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93678931
PAW double counting = 82211.77126787 -81815.15056165
entropy T*S EENTRO = 0.05392909
eigenvalues EBANDS = -5187.23087203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18617133 eV
energy without entropy = -846.24010041 energy(sigma->0) = -846.20414769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5437417E-03 (-0.1675925E-03)
number of electron 560.0000019 magnetization
augmentation part 41.6790045 magnetization
Broyden mixing:
rms(total) = 0.25749E-01 rms(broyden)= 0.25745E-01
rms(prec ) = 0.26260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
4.1242 4.0367 2.5843 2.5843 2.5636 2.0854 2.0854 0.5838 0.5838 1.0199
1.0199 1.1284 1.1284 1.0340 1.0340 0.8868 0.8214 0.8214 0.6974 0.3933
0.5799 0.5799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78195.60325741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92955735
PAW double counting = 82202.27956358 -81805.65562446
entropy T*S EENTRO = 0.05264914
eigenvalues EBANDS = -5186.52810536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18671507 eV
energy without entropy = -846.23936421 energy(sigma->0) = -846.20426478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) :-0.8269717E-03 (-0.1517674E-04)
number of electron 560.0000019 magnetization
augmentation part 41.6790832 magnetization
Broyden mixing:
rms(total) = 0.23771E-01 rms(broyden)= 0.23764E-01
rms(prec ) = 0.24222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
4.1495 4.8803 3.8743 2.6050 2.5820 1.7840 1.7840 0.5838 0.5838 1.2306
1.2306 1.0329 1.0329 1.0559 1.0559 0.9419 0.9419 0.7659 0.7614 0.7614
0.3933 0.5845 0.5845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78197.70547729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93059626
PAW double counting = 82204.08429406 -81807.45941427
entropy T*S EENTRO = 0.04968852
eigenvalues EBANDS = -5184.42573141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18754204 eV
energy without entropy = -846.23723056 energy(sigma->0) = -846.20410488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1208254E-03 (-0.1131700E-03)
number of electron 560.0000019 magnetization
augmentation part 41.6774377 magnetization
Broyden mixing:
rms(total) = 0.89375E-02 rms(broyden)= 0.89296E-02
rms(prec ) = 0.91855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
5.5133 4.1943 3.7763 2.6004 2.6004 1.8106 1.8106 0.5838 0.5838 1.4147
1.4147 1.0352 1.0352 1.1123 1.1123 0.9510 0.9510 0.3933 0.7741 0.7741
0.7394 0.7394 0.5811 0.5811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78199.52880490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94273534
PAW double counting = 82209.70852000 -81813.08628611
entropy T*S EENTRO = 0.04839655
eigenvalues EBANDS = -5182.61072584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18766287 eV
energy without entropy = -846.23605941 energy(sigma->0) = -846.20379505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2662896E-04 (-0.4245351E-04)
number of electron 560.0000019 magnetization
augmentation part 41.6781501 magnetization
Broyden mixing:
rms(total) = 0.41708E-02 rms(broyden)= 0.41667E-02
rms(prec ) = 0.44083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
5.7517 4.2010 3.0312 3.0312 2.5928 1.9677 1.9677 0.5838 0.5838 1.4219
1.4219 1.3581 1.0274 1.0274 1.0705 0.9496 0.9496 0.7561 0.7561 0.7943
0.7943 0.3933 0.5853 0.5853 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78200.05699275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94351244
PAW double counting = 82210.45018958 -81813.82586236
entropy T*S EENTRO = 0.04780891
eigenvalues EBANDS = -5182.08484740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18768949 eV
energy without entropy = -846.23549840 energy(sigma->0) = -846.20362580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.5022903E-04 (-0.1612744E-04)
number of electron 560.0000019 magnetization
augmentation part 41.6774798 magnetization
Broyden mixing:
rms(total) = 0.51815E-02 rms(broyden)= 0.51802E-02
rms(prec ) = 0.54340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
7.4360 4.2612 3.2090 3.2090 2.6718 2.1292 1.6351 1.6351 0.5838 0.5838
1.4678 1.1276 1.1276 1.0068 1.0068 0.9286 0.9286 0.8590 0.8590 0.8675
0.8675 0.3933 0.7447 0.7447 0.5829 0.5829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78200.41149568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94916163
PAW double counting = 82214.19856694 -81817.57524599
entropy T*S EENTRO = 0.04743457
eigenvalues EBANDS = -5181.73466329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18773972 eV
energy without entropy = -846.23517429 energy(sigma->0) = -846.20355125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3695951E-04 (-0.3207362E-04)
number of electron 560.0000019 magnetization
augmentation part 41.6779400 magnetization
Broyden mixing:
rms(total) = 0.54071E-02 rms(broyden)= 0.54043E-02
rms(prec ) = 0.54889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
7.6361 4.2671 3.3116 3.3116 2.6322 1.6899 1.6899 0.5838 0.5838 1.7120
1.7120 1.0443 1.0443 1.0625 1.0625 1.1062 1.1062 0.8916 0.8916 0.7628
0.7628 0.3933 0.7605 0.7605 0.7193 0.5833 0.5833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78201.01250835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94503322
PAW double counting = 82212.63172509 -81816.00560306
entropy T*S EENTRO = 0.04653081
eigenvalues EBANDS = -5181.13145647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18777668 eV
energy without entropy = -846.23430750 energy(sigma->0) = -846.20328695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4279513E-04 (-0.1008576E-04)
number of electron 560.0000019 magnetization
augmentation part 41.6783316 magnetization
Broyden mixing:
rms(total) = 0.72546E-02 rms(broyden)= 0.72540E-02
rms(prec ) = 0.74031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
7.6388 4.2632 3.3699 3.3699 2.6752 1.8211 1.8211 1.9985 0.5838 0.5838
1.2461 1.2461 1.1578 1.1578 1.0480 1.0480 1.1122 0.7387 0.7387 0.8821
0.8821 0.3933 0.5839 0.5839 0.7544 0.7544 0.6691 0.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78201.03439643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94313133
PAW double counting = 82212.40908280 -81815.78289398
entropy T*S EENTRO = 0.04641284
eigenvalues EBANDS = -5181.10765812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18781948 eV
energy without entropy = -846.23423231 energy(sigma->0) = -846.20329042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.1489009E-04 (-0.1495582E-04)
number of electron 560.0000019 magnetization
augmentation part 41.6779460 magnetization
Broyden mixing:
rms(total) = 0.16098E-02 rms(broyden)= 0.16075E-02
rms(prec ) = 0.16923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5957
7.9037 4.2655 3.7945 3.7945 2.5772 2.1529 1.9168 1.9168 0.5838 0.5838
1.3365 1.3365 1.0433 1.0433 1.1102 1.1102 1.1111 0.7438 0.7438 0.8244
0.8244 0.8941 0.8941 0.3933 0.5832 0.5832 0.7480 0.7480 0.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78201.20445398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94669176
PAW double counting = 82217.02775092 -81820.40267685
entropy T*S EENTRO = 0.04613438
eigenvalues EBANDS = -5180.93975291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18780459 eV
energy without entropy = -846.23393897 energy(sigma->0) = -846.20318271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.1815028E-04 (-0.9735254E-06)
number of electron 560.0000019 magnetization
augmentation part 41.6779733 magnetization
Broyden mixing:
rms(total) = 0.87238E-03 rms(broyden)= 0.87094E-03
rms(prec ) = 0.92914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6091
8.2202 4.2626 3.7389 3.7389 2.4686 1.9143 1.9143 2.0528 2.0528 0.5838
0.5838 1.3974 1.3974 1.0344 1.0344 0.7239 0.7239 1.0179 1.0179 1.0487
1.0487 0.3933 0.8512 0.8512 0.5833 0.5833 0.8048 0.8048 0.7703 0.6540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78201.36990203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94661322
PAW double counting = 82218.82984840 -81822.20401588
entropy T*S EENTRO = 0.04571092
eigenvalues EBANDS = -5180.77457946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18782274 eV
energy without entropy = -846.23353366 energy(sigma->0) = -846.20305971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2831382E-04 (-0.1476474E-04)
number of electron 560.0000019 magnetization
augmentation part 41.6777831 magnetization
Broyden mixing:
rms(total) = 0.38339E-02 rms(broyden)= 0.38330E-02
rms(prec ) = 0.39282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
8.2099 4.2654 4.0085 4.0085 2.4039 2.4039 2.0607 2.0607 0.5838 0.5838
1.6201 1.4049 1.4049 1.0341 1.0341 0.7245 0.7245 1.0882 0.9924 0.9924
0.9968 0.8657 0.8657 0.3933 0.5834 0.5834 0.7742 0.7742 0.7444 0.6397
0.4642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78201.51666498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94923161
PAW double counting = 82221.46895633 -81824.84373068
entropy T*S EENTRO = 0.04540815
eigenvalues EBANDS = -5180.62955357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18785105 eV
energy without entropy = -846.23325920 energy(sigma->0) = -846.20298710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) : 0.1039528E-04 (-0.5290195E-05)
number of electron 560.0000019 magnetization
augmentation part 41.6779955 magnetization
Broyden mixing:
rms(total) = 0.64447E-03 rms(broyden)= 0.64243E-03
rms(prec ) = 0.68499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5786
8.1149 4.2664 4.1599 4.1599 2.5358 2.3163 2.0598 2.0598 0.5838 0.5838
1.6141 1.4223 1.4223 1.0246 1.0246 1.0571 1.0571 0.7524 0.7524 0.9308
0.9308 0.8155 0.8155 0.3933 0.7684 0.7684 0.8341 0.7570 0.7570 0.5832
0.5832 0.6100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78201.49649053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94710994
PAW double counting = 82220.41323118 -81823.78731045
entropy T*S EENTRO = 0.04527718
eigenvalues EBANDS = -5180.64816005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18784066 eV
energy without entropy = -846.23311784 energy(sigma->0) = -846.20293305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1368615E-05 (-0.1123858E-05)
number of electron 560.0000019 magnetization
augmentation part 41.6779955 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46180.62133110
-Hartree energ DENC = -78201.46547029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94611326
PAW double counting = 82219.71930050 -81823.09319602
entropy T*S EENTRO = 0.04524201
eigenvalues EBANDS = -5180.67833356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18784203 eV
energy without entropy = -846.23308403 energy(sigma->0) = -846.20292269
--------------------------------------------------------------------------------------------------------
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 -90.1007 2 -90.1603 3 -89.9060 4 -89.9386 5 -89.7562
6 -90.1419 7 -90.0308 8 -89.9761 9 -90.1000 10 -89.6266
11 -89.9159 12 -90.2021 13 -90.1304 14 -90.0228 15 -90.2624
16 -90.1375 17 -90.9143 18 -89.9551 19 -90.1603 20 -90.1099
21 -90.2015 22 -90.0442 23 -90.0283 24 -90.3037 25 -89.9378
26 -90.3459 27 -90.1058 28 -91.0077 29 -90.4935 30 -90.3341
31 -90.4368 32 -75.4538 33 -76.0972 34 -76.0398 35 -75.6807
36 -76.4776 37 -75.8578 38 -76.0329 39 -75.4364 40 -76.0143
41 -75.9932 42 -76.0191 43 -75.3222 44 -76.0190 45 -76.0320
46 -76.0220 47 -76.4674 48 -75.4827 49 -75.7239 50 -75.9915
51 -75.8049 52 -76.4614 53 -75.9845 54 -76.0501 55 -75.9432
56 -76.0027 57 -76.0831 58 -76.0007 59 -76.1173 60 -75.9397
61 -75.8994 62 -76.2813 63 -75.4916 64 -76.2894 65 -76.0241
66 -76.6591 67 -76.5281 68 -76.2135 69 -75.9957 70 -76.3216
71 -76.0201 72 -76.0776 73 -76.0041 74 -76.2791 75 -76.0990
76 -76.4348 77 -76.1256 78 -76.0119 79 -75.5169 80 -75.8780
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.185 26.772 -0.002 -0.001 -0.001 -0.005 -0.002 -0.002
26.772 37.364 -0.003 -0.002 -0.002 -0.006 -0.003 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.194 0.006 0.075 -0.080 -0.004 -0.033
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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 57755.58382 57499.89160-69075.04246 -1.49786 338.73437 -128.37933
Hartree 67790.00899 67304.58689-56893.20509 50.81721 369.99490 -70.61071
E(xc) -2610.68930 -2609.29842 -2610.78179 0.67917 -0.19286 -0.45495
Local ************************118057.44281 -34.17022 -723.96176 167.09935
n-local -801.88120 -796.58113 -782.59972 -9.83012 -3.51944 1.07692
augment 335.70435 331.44416 330.46194 0.21511 1.25364 1.86152
Kinetic 10535.30587 10466.33551 10448.55995 2.17715 18.25698 28.28039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6094885 -25.8632163 -41.5671534 8.3904306 0.5658225 -1.1267984
in kB -13.4033285 -18.6277652 -29.9383946 6.0431374 0.4075289 -0.8115671
external PRESSURE = -20.6564961 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.110E+03 -.840E+02 0.829E+02 -.142E-12 0.412E-12 0.148E-11 0.110E+03 0.840E+02 -.830E+02 -.722E-02 0.124E-01 0.117E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.014718 0.151348 0.178319
3.61639 1.20186 7.19583 -0.074475 -0.051447 0.031886
2.93676 0.85091 14.24759 -0.039544 0.244724 0.006315
0.95336 3.86737 3.50655 -0.015835 -0.025650 0.096866
0.88511 3.71588 10.83686 -0.025024 0.477533 -0.470455
3.39957 3.60760 5.35624 -0.009145 0.013556 0.029017
3.34193 3.36460 12.55870 -0.200781 0.016437 0.203767
1.23036 6.14443 8.94875 -0.125693 -0.240402 0.344864
3.67381 6.07690 7.18436 -0.033147 0.000088 0.157081
3.25634 5.76131 14.43776 0.086283 -0.152280 0.251160
1.08088 8.72505 3.43409 -0.011185 0.004512 0.085346
0.83505 8.52989 10.86021 0.354762 -0.225933 0.002456
3.47900 8.48857 5.35309 -0.012387 -0.038471 0.034724
3.34901 8.17456 12.62282 0.093078 -0.199360 0.318961
6.06295 1.68164 9.06016 0.031307 -0.033948 -0.128084
8.44711 0.95776 7.22042 0.091279 -0.015830 -0.007595
7.89511 1.21632 14.47408 -0.029946 0.090787 0.098806
5.78885 3.58967 3.47989 0.043881 -0.028229 0.110473
5.82152 4.13223 10.79981 -0.241722 0.862087 -0.074065
8.22723 3.38064 5.37634 0.029295 0.045166 0.029098
8.14578 3.45466 12.55843 0.238139 0.002043 0.160265
6.13485 6.60862 9.02305 -0.060607 -0.079526 0.203050
8.50944 5.88563 7.14719 0.085188 0.039196 0.130105
7.96232 6.42119 15.28414 0.002814 -0.130822 -0.089080
5.86005 8.46696 3.45793 0.045884 0.007425 0.132068
5.72428 9.00627 10.85230 0.330651 -0.677903 0.615111
8.32562 8.27961 5.30484 0.008199 0.000194 0.003151
8.17074 8.34989 12.77152 0.027860 -0.087770 0.125571
9.39885 3.78361 15.24786 0.084613 0.058271 0.118980
5.23829 2.18965 15.24750 -0.079097 -0.014053 0.030401
5.53465 5.05152 16.52955 -0.254260 0.192274 -0.437598
0.67119 0.16173 2.42132 -0.006292 -0.007265 -0.029265
0.76780 0.29346 10.27278 -0.101822 -0.018911 -0.047309
2.91128 2.35946 6.28834 0.003660 0.032603 -0.018818
2.92648 1.80152 12.91249 0.045624 -0.081568 -0.017959
1.47831 2.63152 2.52086 0.014683 0.022869 -0.036268
1.49556 2.70844 9.72226 -0.033638 -0.233809 -0.182414
4.04844 4.78404 6.27610 0.023041 -0.102301 -0.064546
3.44008 4.23765 13.93509 0.053080 0.005255 -0.020223
4.50654 3.02370 4.31286 0.054891 -0.020992 -0.047627
4.34341 3.66693 11.26079 -0.340239 -0.666541 1.066542
2.14386 4.25717 4.55451 -0.065369 0.024345 -0.039164
1.90663 3.95732 12.03522 -0.050640 -0.004089 -0.165293
2.57870 0.69806 8.34730 0.052801 -0.011413 -0.069300
1.46068 0.69037 14.91841 -0.234176 -0.086000 -0.039420
0.11021 1.42344 7.87481 -0.067845 0.010483 -0.078312
8.73585 2.26407 15.43648 -0.060726 -0.069949 0.000838
0.46855 5.08377 2.57039 -0.002247 0.004402 -0.022799
0.66453 5.14960 10.10374 -0.270830 0.203181 -0.512755
2.97805 7.24526 6.28421 -0.015722 0.078560 -0.064641
3.71602 6.69696 13.18139 0.009255 0.208673 -0.201571
1.58928 7.44464 2.49881 0.013987 -0.022885 -0.034747
1.37728 7.59736 9.65529 -0.040750 0.123417 -0.030325
4.08337 9.68223 6.28579 0.021742 -0.053252 -0.030986
3.64428 9.19450 13.85965 0.078235 -0.258548 -0.148019
4.61780 7.90053 4.34818 0.040624 0.003201 -0.032379
4.25961 8.49336 11.33067 0.354481 0.165421 -0.391125
2.24916 9.12422 4.50229 -0.047059 0.027201 -0.031278
1.79995 8.39794 12.17173 -0.110010 0.056880 -0.061504
2.67365 5.63953 8.39714 0.092222 0.026999 -0.126076
0.25361 6.27231 7.66067 -0.041433 0.064458 -0.135873
8.99876 5.24822 15.93213 -0.045751 0.133324 0.040995
5.41072 9.63904 2.44869 0.004706 -0.005689 -0.041186
5.58200 0.79556 10.34351 0.089439 -0.041379 0.214831
7.93904 1.91280 6.00913 -0.033060 0.048520 -0.013588
7.62766 1.97454 13.04411 -0.028243 0.042619 -0.033322
6.31234 2.32119 2.53686 -0.014117 0.008020 -0.033728
6.39338 3.17739 9.61049 0.086967 -0.078011 0.158465
8.53974 4.34863 6.64330 -0.019058 -0.117483 -0.092016
8.97865 4.19081 13.73214 -0.117153 -0.036864 -0.284589
9.47558 3.22251 4.35528 0.082053 -0.024232 -0.058176
9.19630 3.19497 11.41241 0.975837 -0.335759 -1.676057
6.95325 3.96298 4.55802 -0.075712 0.017256 -0.046270
6.86135 4.26141 12.05236 -0.174518 0.056849 -0.131611
7.36775 0.96360 8.43014 -0.074314 0.019572 0.035968
6.47547 1.05442 15.29872 -0.000025 0.019349 -0.032808
4.92637 1.82554 7.91693 0.050427 0.009818 0.038957
3.80055 1.47193 15.50076 0.049223 0.016047 0.039660
5.37401 4.77851 2.47698 -0.009674 0.015886 -0.061769
5.70209 5.65574 10.26315 -0.194033 0.081072 -0.390554
8.02405 6.79255 5.89061 -0.039208 0.064971 -0.052281
8.13715 7.01110 13.73812 0.142122 0.130793 -0.098077
6.35244 7.18407 2.51896 0.011881 -0.000589 -0.038265
6.29235 8.10836 9.62738 -0.007420 0.110836 -0.091622
8.64195 9.21814 6.59683 0.004800 -0.051011 -0.033721
8.58141 9.54815 13.94182 0.048162 -0.041342 -0.073267
9.57290 8.14634 4.28435 0.093303 -0.022159 -0.045010
9.10077 8.08767 11.38626 -0.861237 0.446882 1.899376
7.05564 8.87635 4.48975 -0.091881 0.045762 -0.064692
6.72954 8.83543 12.16508 -0.032059 0.038216 -0.048477
7.53745 6.07474 8.42896 -0.007097 -0.012172 -0.054015
6.52786 5.67901 15.33570 0.193393 -0.090429 -0.152744
5.04257 6.65376 7.83014 -0.018872 0.021408 -0.096932
4.19234 5.81810 15.77685 -0.205333 0.121392 0.166254
5.36641 3.41983 16.28643 0.119548 -0.029844 -0.052640
5.24548 2.63729 13.65366 0.184113 -0.033821 -0.094489
8.13033 7.62668 16.39056 -0.039400 0.005200 -0.053918
1.17821 3.58607 15.77352 0.005216 -0.000624 0.014540
1.75864 6.33641 14.78879 0.034826 -0.065832 0.159816
6.56891 5.10386 17.86785 -0.053341 0.252714 -0.010572
4.27971 5.65957 18.06789 0.236246 -0.195285 0.338625
0.97890 1.10553 2.51757 0.001295 -0.022012 -0.000698
1.91994 2.91559 1.70414 0.005889 -0.014305 0.016588
0.90863 5.97807 2.57133 0.005091 -0.001228 0.005764
2.02044 7.69333 1.66475 -0.002749 -0.009514 0.035464
5.74587 0.83143 2.53578 0.004537 -0.015617 -0.015380
6.68857 2.58671 1.68167 0.003474 -0.009524 0.018746
5.74850 5.70069 2.54215 0.014017 0.010170 0.004757
6.74205 7.43679 1.66582 0.009878 -0.016859 0.028208
5.96896 2.21024 13.13474 -0.104717 0.098847 0.079344
0.76440 0.14190 14.50014 0.109759 0.081367 0.057472
7.53248 8.38814 16.28624 0.101487 -0.040202 0.006631
1.44909 2.64563 15.78780 0.080837 -0.040231 -0.003028
1.25318 5.94527 15.52725 0.136076 0.026822 -0.072762
7.52696 5.14762 17.67855 -0.220337 -0.014392 -0.081714
4.90524 6.09545 18.69737 -0.444467 -0.080616 -0.296658
3.73208 6.28682 17.52905 0.304542 -0.101127 0.387828
-----------------------------------------------------------------------------------
total drift: 0.055794 0.020135 0.034414
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1878420253 eV
energy without entropy= -846.2330840330 energy(sigma->0) = -846.20292269
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.989 0.506 2.127
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
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 0.625 0.980 0.504 2.109
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.624 0.990 0.520 2.133
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.517 2.124
20 0.617 0.981 0.519 2.118
21 0.636 1.029 0.555 2.219
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.942 0.465 2.027
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.980 0.518 2.116
28 0.599 0.888 0.429 1.916
29 0.625 0.963 0.480 2.068
30 0.624 0.965 0.486 2.074
31 0.591 0.879 0.434 1.904
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.978 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.233
39 1.236 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.990 0.006 4.232
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.947 0.006 4.193
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.240 2.951 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.947 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.239 2.954 0.006 4.198
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.007 0.005 4.244
92 1.241 2.978 0.006 4.225
93 1.231 3.007 0.005 4.242
94 1.236 2.972 0.005 4.214
95 1.230 2.988 0.005 4.223
96 1.245 2.979 0.010 4.235
97 1.245 2.950 0.011 4.205
98 1.246 2.958 0.011 4.215
99 1.243 2.956 0.010 4.210
100 1.244 2.945 0.010 4.200
101 1.249 2.949 0.014 4.212
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.156
115 0.152 0.006 0.000 0.158
116 0.147 0.005 0.000 0.153
117 0.144 0.005 0.000 0.150
--------------------------------------------------
tot 108.08 239.21 16.07 363.37
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1105.952
User time (sec): 866.637
System time (sec): 239.315
Elapsed time (sec): 1106.771
Maximum memory used (kb): 952300.
Average memory used (kb): N/A
Minor page faults: 364478
Major page faults: 0
Voluntary context switches: 30293