./iterations/neb0_image05_iter33_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 06:33:24
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.63 45 1.64 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.330 0.592 0.618- 39 1.61 99 1.63 51 1.63 94 1.66
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.62 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.61 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.656 0.652- 92 1.61 97 1.63 82 1.66 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.541 0.222 0.651- 95 1.60 78 1.62 96 1.65 76 1.68
31 0.569 0.515 0.706- 95 1.64 92 1.65 100 1.68 94 1.75
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.188 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.438 0.596- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.379 0.688 0.564- 14 1.62 10 1.63
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 14 1.62 3 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.864 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.539 0.679- 29 1.67 24 1.68
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.61 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.102 0.652- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.662- 30 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.586- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.67 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.666 0.583 0.656- 24 1.61 31 1.65
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.423 0.594 0.677- 10 1.66 31 1.75
95 0.552 0.351 0.693- 30 1.60 31 1.64
96 0.541 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.174 0.646 0.629- 114 0.97 10 1.63
100 0.669 0.501 0.764- 115 0.97 31 1.68
101 0.442 0.615 0.772- 116 1.04 117 1.04
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.97
115 0.765 0.529 0.765- 100 0.97
116 0.503 0.619 0.809- 101 1.04
117 0.407 0.647 0.732- 101 1.04
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
0.303354000 0.088551720 0.608819010
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.344090580 0.348372530 0.537239140
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.330022890 0.592209520 0.617657900
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343550470 0.838662750 0.539175230
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.812042820 0.122220450 0.617038820
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836278300 0.353206610 0.536036900
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.813581820 0.656075580 0.651566310
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.839024930 0.855368210 0.545045600
0.964867180 0.387711480 0.650783030
0.541395300 0.221881690 0.650954250
0.569405370 0.515231850 0.706020980
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302309400 0.187811340 0.552403380
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.358089820 0.438383490 0.595794070
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196187900 0.406557510 0.513927460
0.264636230 0.071637870 0.356300840
0.150603510 0.071745790 0.637114840
0.011309780 0.146078830 0.336132900
0.896010560 0.230911760 0.658385610
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.379229270 0.688282540 0.564482070
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374660910 0.943717140 0.591281100
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184649330 0.864318020 0.519554850
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922047710 0.538943350 0.678909050
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.784085100 0.200588260 0.556006860
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920213240 0.428992510 0.585938260
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703679620 0.436308200 0.514495100
0.756106810 0.098888730 0.359836870
0.665584120 0.102457180 0.651582320
0.505562790 0.187344010 0.337930610
0.394639540 0.148667170 0.662413820
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834097590 0.717847790 0.586037970
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886047260 0.978690660 0.593668010
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691068510 0.907222310 0.519271660
0.773522520 0.623413830 0.359786520
0.665535990 0.583304930 0.655561900
0.517488120 0.682834440 0.334225970
0.423184340 0.593660620 0.677070620
0.551538140 0.350905910 0.693233040
0.541416020 0.268936600 0.583412270
0.828977010 0.778559190 0.698648380
0.121252140 0.366005620 0.673020860
0.174154220 0.645969860 0.628567290
0.669094690 0.500806900 0.764184620
0.441984510 0.614643990 0.772139400
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
0.614411050 0.227565380 0.560217700
0.080708080 0.014457710 0.618977780
0.768806090 0.857275440 0.694918420
0.148649270 0.269096420 0.674534020
0.118351910 0.613892350 0.660370560
0.764537720 0.528588660 0.764631120
0.502628820 0.618867600 0.808515600
0.407190900 0.647071540 0.732314160
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
0.30335400 0.08855172 0.60881901
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34409058 0.34837253 0.53723914
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33002289 0.59220952 0.61765790
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34355047 0.83866275 0.53917523
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81204282 0.12222045 0.61703882
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83627830 0.35320661 0.53603690
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81358182 0.65607558 0.65156631
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83902493 0.85536821 0.54504560
0.96486718 0.38771148 0.65078303
0.54139530 0.22188169 0.65095425
0.56940537 0.51523185 0.70602098
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30230940 0.18781134 0.55240338
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35808982 0.43838349 0.59579407
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19618790 0.40655751 0.51392746
0.26463623 0.07163787 0.35630084
0.15060351 0.07174579 0.63711484
0.01130978 0.14607883 0.33613290
0.89601056 0.23091176 0.65838561
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37922927 0.68828254 0.56448207
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37466091 0.94371714 0.59128110
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18464933 0.86431802 0.51955485
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92204771 0.53894335 0.67890905
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78408510 0.20058826 0.55600686
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92021324 0.42899251 0.58593826
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70367962 0.43630820 0.51449510
0.75610681 0.09888873 0.35983687
0.66558412 0.10245718 0.65158232
0.50556279 0.18734401 0.33793061
0.39463954 0.14866717 0.66241382
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83409759 0.71784779 0.58603797
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88604726 0.97869066 0.59366801
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69106851 0.90722231 0.51927166
0.77352252 0.62341383 0.35978652
0.66553599 0.58330493 0.65556190
0.51748812 0.68283444 0.33422597
0.42318434 0.59366062 0.67707062
0.55153814 0.35090591 0.69323304
0.54141602 0.26893660 0.58341227
0.82897701 0.77855919 0.69864838
0.12125214 0.36600562 0.67302086
0.17415422 0.64596986 0.62856729
0.66909469 0.50080690 0.76418462
0.44198451 0.61464399 0.77213940
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
0.61441105 0.22756538 0.56021770
0.08070808 0.01445771 0.61897778
0.76880609 0.85727544 0.69491842
0.14864927 0.26909642 0.67453402
0.11835191 0.61389235 0.66037056
0.76453772 0.52858866 0.76463112
0.50262882 0.61886760 0.80851560
0.40719090 0.64707154 0.73231416
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95597845 0.86287630 14.26321694
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.35292872 3.39465341 12.58626666
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.21584865 5.77067907 14.47029163
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34766572 8.17219821 12.63162475
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91280509 1.19095518 14.45578802
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14896336 3.44175823 12.55810096
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.92780160 6.39301040 15.26468701
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17572741 8.33498156 12.76915390
9.40197456 3.77798473 15.24633658
5.27552905 2.16208619 15.25034786
5.54846813 5.02058402 16.54043359
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94579953 1.83009380 12.94152962
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48934179 4.27174901 13.95807282
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91171768 3.96162648 12.04012808
2.57870011 0.69806233 8.34730206
1.46752879 0.69911394 14.92612259
0.11020612 1.42343886 7.87481402
8.73101362 2.25007808 15.42444739
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.69533136 6.70684532 13.22450530
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65081580 9.19588180 13.85234440
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79928216 8.42219137 12.17196477
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98472794 5.25163646 15.90526397
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.64037612 1.95459619 13.02595079
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96685228 4.18024030 13.72717406
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85687939 4.25152672 12.05342656
7.36774671 0.96360343 8.43014304
6.48566465 0.99837555 15.26506209
4.92636561 1.82553998 7.91693019
3.84549396 1.44866048 15.51881900
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12771383 6.99493858 13.72951003
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63392804 9.53667497 13.90826416
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73399270 8.84026450 12.16533028
7.53745096 6.07474385 8.42896346
6.48519566 5.68390990 15.35829441
5.04256984 6.65375729 7.83013907
4.12364363 5.78481905 15.86219382
5.37436413 3.41933948 16.24084183
5.27573095 2.62060429 13.66799597
8.07781726 7.58652989 16.36771068
1.18151965 3.56647588 15.76731734
1.69701445 6.29453703 14.72587333
6.51987277 4.88002269 17.90307274
4.30683850 5.98928772 18.08943478
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
5.98701788 2.21746988 13.12460101
0.78644536 0.14088055 14.50121336
7.49149256 8.35356622 16.28032637
1.44848605 2.62216163 15.80276717
1.15325888 5.98196350 15.47095016
7.44990020 5.15073705 17.91353320
4.89777606 6.03044393 18.94164475
3.96779843 6.30527215 17.15642180
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1362 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4239042E+04 (-0.2386044E+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 = 46148.86804610
-Hartree energ DENC = -76258.24633184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20748549
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00355523
eigenvalues EBANDS = -1924.85057596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.04209543 eV
energy without entropy = 4239.03854020 energy(sigma->0) = 4239.04091035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4665329E+04 (-0.4570319E+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 = 46148.86804610
-Hartree energ DENC = -76258.24633184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20748549
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00928091
eigenvalues EBANDS = -6590.18507494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.28667787 eV
energy without entropy = -426.29595878 energy(sigma->0) = -426.28977151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5150698E+03 (-0.5127901E+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 = 46148.86804610
-Hartree energ DENC = -76258.24633184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20748549
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01258610
eigenvalues EBANDS = -7105.25819662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.35649436 eV
energy without entropy = -941.36908045 energy(sigma->0) = -941.36068972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234691E+02 (-0.1230017E+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 = 46148.86804610
-Hartree energ DENC = -76258.24633184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20748549
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01262665
eigenvalues EBANDS = -7117.60514697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.70340416 eV
energy without entropy = -953.71603080 energy(sigma->0) = -953.70761304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4057819E+00 (-0.4052306E+00)
number of electron 560.0000112 magnetization
augmentation part 51.9187876 magnetization
Broyden mixing:
rms(total) = 0.81164E+01 rms(broyden)= 0.81108E+01
rms(prec ) = 0.84286E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -76258.24633184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20748549
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01259684
eigenvalues EBANDS = -7118.01089907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.10918607 eV
energy without entropy = -954.12178291 energy(sigma->0) = -954.11338502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081636E+03 (-0.4704357E+02)
number of electron 560.0000096 magnetization
augmentation part 42.2757000 magnetization
Broyden mixing:
rms(total) = 0.37524E+01 rms(broyden)= 0.37501E+01
rms(prec ) = 0.37853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -77573.02784238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.00463918
PAW double counting = 45849.92389316 -45453.33247679
entropy T*S EENTRO = 0.01160082
eigenvalues EBANDS = -5755.11063785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94560676 eV
energy without entropy = -845.95720758 energy(sigma->0) = -845.94947370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4514428E+00 (-0.1458803E+01)
number of electron 560.0000095 magnetization
augmentation part 41.5860574 magnetization
Broyden mixing:
rms(total) = 0.14556E+01 rms(broyden)= 0.14554E+01
rms(prec ) = 0.14840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.2761 1.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -77789.29090154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05832893
PAW double counting = 65408.64678669 -65011.76505565
entropy T*S EENTRO = 0.01160105
eigenvalues EBANDS = -5549.74014057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.49416400 eV
energy without entropy = -845.50576506 energy(sigma->0) = -845.49803102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3457516E+00 (-0.9707054E-01)
number of electron 560.0000095 magnetization
augmentation part 41.8016158 magnetization
Broyden mixing:
rms(total) = 0.59526E+00 rms(broyden)= 0.59525E+00
rms(prec ) = 0.61318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
1.0863 1.0863 2.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -77894.10906307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94610250
PAW double counting = 75323.61911675 -74926.79472733
entropy T*S EENTRO = 0.01168263
eigenvalues EBANDS = -5448.40674097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14841239 eV
energy without entropy = -845.16009503 energy(sigma->0) = -845.15230660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6705414E-01 (-0.4276343E-01)
number of electron 560.0000094 magnetization
augmentation part 41.7246740 magnetization
Broyden mixing:
rms(total) = 0.86335E-01 rms(broyden)= 0.86290E-01
rms(prec ) = 0.98954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
2.5179 1.0349 1.0349 1.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78029.72948197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87045948
PAW double counting = 83188.25192615 -82792.01125647
entropy T*S EENTRO = 0.01188358
eigenvalues EBANDS = -5318.06010612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08135825 eV
energy without entropy = -845.09324183 energy(sigma->0) = -845.08531945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3857756E-02 (-0.6694071E-02)
number of electron 560.0000094 magnetization
augmentation part 41.6856870 magnetization
Broyden mixing:
rms(total) = 0.57494E-01 rms(broyden)= 0.57465E-01
rms(prec ) = 0.68226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
2.5566 1.6641 1.0241 1.0241 0.6948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78056.46034703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38952450
PAW double counting = 82726.50364174 -82330.22186163
entropy T*S EENTRO = 0.01207935
eigenvalues EBANDS = -5291.88575452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07750050 eV
energy without entropy = -845.08957984 energy(sigma->0) = -845.08152695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6144731E-02 (-0.7058823E-03)
number of electron 560.0000094 magnetization
augmentation part 41.6976444 magnetization
Broyden mixing:
rms(total) = 0.31530E-01 rms(broyden)= 0.31526E-01
rms(prec ) = 0.43282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.4981 2.2821 1.0293 1.0293 1.0125 1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78071.67727648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53032357
PAW double counting = 82513.13352493 -82116.76632584
entropy T*S EENTRO = 0.01238077
eigenvalues EBANDS = -5276.88919981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07135577 eV
energy without entropy = -845.08373654 energy(sigma->0) = -845.07548269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6007371E-02 (-0.6821376E-03)
number of electron 560.0000094 magnetization
augmentation part 41.6980562 magnetization
Broyden mixing:
rms(total) = 0.12467E-01 rms(broyden)= 0.12453E-01
rms(prec ) = 0.23971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
2.9659 2.5061 1.1614 1.1614 0.9393 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78093.98002693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68641086
PAW double counting = 82194.34390161 -81797.90736889
entropy T*S EENTRO = 0.01341571
eigenvalues EBANDS = -5254.80689786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06534839 eV
energy without entropy = -845.07876411 energy(sigma->0) = -845.06982030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.7177505E-03 (-0.5453767E-03)
number of electron 560.0000095 magnetization
augmentation part 41.7037215 magnetization
Broyden mixing:
rms(total) = 0.14999E-01 rms(broyden)= 0.14981E-01
rms(prec ) = 0.20405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
3.1027 2.5317 1.1136 1.1136 1.2223 1.1289 0.9349 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78112.44882906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77830958
PAW double counting = 82108.54044811 -81712.05456501
entropy T*S EENTRO = 0.01572750
eigenvalues EBANDS = -5236.48093885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06463064 eV
energy without entropy = -845.08035814 energy(sigma->0) = -845.06987314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2203848E-02 (-0.4416701E-03)
number of electron 560.0000095 magnetization
augmentation part 41.7018560 magnetization
Broyden mixing:
rms(total) = 0.14378E-01 rms(broyden)= 0.14296E-01
rms(prec ) = 0.18934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
3.1028 2.5387 1.1610 1.1610 1.1494 1.1494 0.9092 0.9092 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78123.60466387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81326015
PAW double counting = 82159.60747883 -81763.12647453
entropy T*S EENTRO = 0.02053585
eigenvalues EBANDS = -5225.36218802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06683449 eV
energy without entropy = -845.08737034 energy(sigma->0) = -845.07367977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7675839E-04 (-0.1470463E-03)
number of electron 560.0000095 magnetization
augmentation part 41.7021390 magnetization
Broyden mixing:
rms(total) = 0.15171E-01 rms(broyden)= 0.15166E-01
rms(prec ) = 0.19696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
3.1145 2.5398 1.1351 1.1351 1.1857 1.1413 0.8994 0.8994 0.2134 0.0298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78123.68518593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81343176
PAW double counting = 82160.13682405 -81763.65583371
entropy T*S EENTRO = 0.02065732
eigenvalues EBANDS = -5225.28202184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06691125 eV
energy without entropy = -845.08756857 energy(sigma->0) = -845.07379702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.6294522E-04 (-0.1485195E-05)
number of electron 560.0000095 magnetization
augmentation part 41.7020484 magnetization
Broyden mixing:
rms(total) = 0.15006E-01 rms(broyden)= 0.15006E-01
rms(prec ) = 0.19598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
3.1642 1.1758 2.4992 1.0915 1.0915 1.3298 1.1122 0.9722 0.9722 0.8951
0.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78123.91753080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81472169
PAW double counting = 82160.93379761 -81764.45249291
entropy T*S EENTRO = 0.02080831
eigenvalues EBANDS = -5225.05136930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06684830 eV
energy without entropy = -845.08765662 energy(sigma->0) = -845.07378441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1553720E-02 (-0.1242662E-03)
number of electron 560.0000095 magnetization
augmentation part 41.7026250 magnetization
Broyden mixing:
rms(total) = 0.24159E-01 rms(broyden)= 0.24149E-01
rms(prec ) = 0.27009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
1.5805 3.1222 2.5200 1.2231 1.2231 1.1993 1.1993 0.9993 0.9993 0.8854
0.6338 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78123.35531330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81309743
PAW double counting = 82142.25224989 -81745.77662005
entropy T*S EENTRO = 0.01873675
eigenvalues EBANDS = -5225.60576985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06840202 eV
energy without entropy = -845.08713878 energy(sigma->0) = -845.07464761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1423344E-02 (-0.4593535E-04)
number of electron 560.0000095 magnetization
augmentation part 41.7020722 magnetization
Broyden mixing:
rms(total) = 0.33608E-01 rms(broyden)= 0.33603E-01
rms(prec ) = 0.35775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
2.0739 3.2259 2.5298 1.6814 1.6814 1.2015 1.2015 1.0637 1.0637 0.8862
0.9277 0.9277 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78122.85458590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80369747
PAW double counting = 82106.55220778 -81710.08088123
entropy T*S EENTRO = 0.01720108
eigenvalues EBANDS = -5226.09268167
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06982537 eV
energy without entropy = -845.08702645 energy(sigma->0) = -845.07555906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.6887467E-02 (-0.2132081E-03)
number of electron 560.0000094 magnetization
augmentation part 41.7035945 magnetization
Broyden mixing:
rms(total) = 0.66525E-01 rms(broyden)= 0.66516E-01
rms(prec ) = 0.68076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
4.5874 2.4682 2.7642 2.5007 1.4407 1.4407 1.0623 1.0623 1.1165 1.1165
0.9985 0.9221 0.7008 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78125.47779156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77604492
PAW double counting = 82018.70928829 -81622.24545663
entropy T*S EENTRO = 0.01400661
eigenvalues EBANDS = -5223.43802156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07671284 eV
energy without entropy = -845.09071944 energy(sigma->0) = -845.08138171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7930794E-02 (-0.5243185E-03)
number of electron 560.0000094 magnetization
augmentation part 41.7036381 magnetization
Broyden mixing:
rms(total) = 0.10146E+00 rms(broyden)= 0.10145E+00
rms(prec ) = 0.10354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
4.5530 2.5335 2.7393 2.5242 1.4671 1.4671 1.1026 1.1026 1.0875 1.0875
0.9733 0.9491 0.6441 0.2275 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78125.92133026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76039343
PAW double counting = 81941.79304178 -81545.34343646
entropy T*S EENTRO = 0.01230355
eigenvalues EBANDS = -5222.97083277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08464363 eV
energy without entropy = -845.09694719 energy(sigma->0) = -845.08874482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1221469E-02 (-0.1588794E-03)
number of electron 560.0000094 magnetization
augmentation part 41.7033092 magnetization
Broyden mixing:
rms(total) = 0.10421E+00 rms(broyden)= 0.10421E+00
rms(prec ) = 0.10646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
4.5566 2.5332 2.7418 2.5242 1.4643 1.4643 1.1015 1.1015 1.0894 1.0894
0.9764 0.9460 0.6400 0.2391 0.0784 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78125.09277468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75628868
PAW double counting = 81926.41709279 -81529.96858904
entropy T*S EENTRO = 0.01213469
eigenvalues EBANDS = -5223.79523463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08586510 eV
energy without entropy = -845.09799978 energy(sigma->0) = -845.08990999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3549548E-04 (-0.7064546E-05)
number of electron 560.0000094 magnetization
augmentation part 41.7032187 magnetization
Broyden mixing:
rms(total) = 0.10310E+00 rms(broyden)= 0.10310E+00
rms(prec ) = 0.10534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
4.6370 2.5020 2.7657 2.4905 1.4663 1.4663 1.0928 1.0928 1.0957 1.0957
0.9616 0.9458 0.6694 0.3404 0.3404 0.3071 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78125.18614900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75694025
PAW double counting = 81927.24579876 -81530.79732164
entropy T*S EENTRO = 0.01214975
eigenvalues EBANDS = -5223.70253582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08590059 eV
energy without entropy = -845.09805034 energy(sigma->0) = -845.08995051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) : 0.4892349E-03 (-0.2473951E-05)
number of electron 560.0000094 magnetization
augmentation part 41.7028786 magnetization
Broyden mixing:
rms(total) = 0.10061E+00 rms(broyden)= 0.10061E+00
rms(prec ) = 0.10280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
4.9306 2.1057 2.7813 2.4967 1.1752 1.4641 1.4641 1.0950 1.0950 1.0755
1.0755 0.9407 0.9407 0.6379 0.6379 0.5286 0.5286 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78125.87466523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76192302
PAW double counting = 81935.82122915 -81539.37146254
entropy T*S EENTRO = 0.01225537
eigenvalues EBANDS = -5223.01990822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08541136 eV
energy without entropy = -845.09766673 energy(sigma->0) = -845.08949648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3804469E-02 (-0.2219206E-03)
number of electron 560.0000094 magnetization
augmentation part 41.7006614 magnetization
Broyden mixing:
rms(total) = 0.77021E-01 rms(broyden)= 0.77019E-01
rms(prec ) = 0.78841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
5.7127 1.9933 1.9933 2.8615 2.4608 1.3188 1.3188 1.4530 0.9747 0.9747
1.1032 0.9985 0.9985 0.9098 0.8348 0.8348 0.6346 0.6346 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78131.66083110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79958096
PAW double counting = 82018.33635804 -81621.87670721
entropy T*S EENTRO = 0.01425968
eigenvalues EBANDS = -5217.27948435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08160689 eV
energy without entropy = -845.09586657 energy(sigma->0) = -845.08636012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2912113E-02 (-0.2818476E-03)
number of electron 560.0000095 magnetization
augmentation part 41.6992502 magnetization
Broyden mixing:
rms(total) = 0.53378E-01 rms(broyden)= 0.53353E-01
rms(prec ) = 0.55217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
5.7885 2.1102 2.1102 2.8544 2.4661 1.5328 1.1875 1.1875 1.0476 1.0476
1.1011 1.0061 1.0061 0.8929 0.8453 0.8453 0.6672 0.6672 0.3464 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78137.37256783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82444376
PAW double counting = 82086.82372871 -81690.35720195
entropy T*S EENTRO = 0.01977300
eigenvalues EBANDS = -5211.60208756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07869478 eV
energy without entropy = -845.09846778 energy(sigma->0) = -845.08528578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.1486603E-02 (-0.1263150E-03)
number of electron 560.0000095 magnetization
augmentation part 41.6988294 magnetization
Broyden mixing:
rms(total) = 0.46833E-01 rms(broyden)= 0.46811E-01
rms(prec ) = 0.49268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
5.8185 2.0400 2.0400 2.8446 2.4554 1.3042 1.3042 1.5242 1.1656 1.1656
1.1140 1.0045 1.0045 0.8570 0.8570 0.7517 0.7517 0.6303 0.6303 0.4009
0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78139.40258778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83247301
PAW double counting = 82114.26723891 -81717.79806147
entropy T*S EENTRO = 0.02330542
eigenvalues EBANDS = -5209.58479336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07720817 eV
energy without entropy = -845.10051359 energy(sigma->0) = -845.08497665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.4449852E-03 (-0.3067519E-04)
number of electron 560.0000095 magnetization
augmentation part 41.6985697 magnetization
Broyden mixing:
rms(total) = 0.44744E-01 rms(broyden)= 0.44743E-01
rms(prec ) = 0.47127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
5.8847 2.8466 1.7954 2.4767 1.4621 1.4621 1.5476 1.5476 1.3422 1.1561
1.1561 1.1479 1.0126 1.0126 0.8848 0.8848 0.8614 0.6133 0.6133 0.5913
0.5913 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78139.90444819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83594207
PAW double counting = 82120.27074184 -81723.80219760
entropy T*S EENTRO = 0.02331224
eigenvalues EBANDS = -5209.08533064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07676319 eV
energy without entropy = -845.10007543 energy(sigma->0) = -845.08453394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4038
total energy-change (2. order) :-0.1720508E-02 (-0.5534858E-04)
number of electron 560.0000095 magnetization
augmentation part 41.6991734 magnetization
Broyden mixing:
rms(total) = 0.52084E-01 rms(broyden)= 0.52052E-01
rms(prec ) = 0.53339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
6.1040 2.3403 2.8245 2.4869 1.4121 1.4121 1.6846 1.6846 1.1226 1.1226
1.2552 1.1396 1.0174 1.0174 0.8648 0.8648 0.8151 0.8151 0.6081 0.6081
0.6080 0.6080 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78136.83384451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81709352
PAW double counting = 82079.86482181 -81683.40344030
entropy T*S EENTRO = 0.01719943
eigenvalues EBANDS = -5212.12553073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07848370 eV
energy without entropy = -845.09568312 energy(sigma->0) = -845.08421684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1187930E-02 (-0.7867674E-04)
number of electron 560.0000094 magnetization
augmentation part 41.7001813 magnetization
Broyden mixing:
rms(total) = 0.57019E-01 rms(broyden)= 0.57010E-01
rms(prec ) = 0.58185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
6.0753 2.4341 2.8264 2.4903 1.4299 1.4299 1.7084 1.7084 1.0616 1.0616
1.1911 1.1911 1.0334 1.0334 0.8591 0.8591 0.7787 0.7787 0.7260 0.7260
0.6083 0.6083 0.5256 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78135.18804736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80845552
PAW double counting = 82057.64726736 -81661.18832767
entropy T*S EENTRO = 0.01467795
eigenvalues EBANDS = -5213.75891452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07967163 eV
energy without entropy = -845.09434958 energy(sigma->0) = -845.08456428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1764556E-03 (-0.4255063E-04)
number of electron 560.0000094 magnetization
augmentation part 41.6999587 magnetization
Broyden mixing:
rms(total) = 0.54246E-01 rms(broyden)= 0.54245E-01
rms(prec ) = 0.55369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
6.0949 2.3834 2.8314 2.4893 1.4244 1.4244 1.6809 1.6809 1.2822 1.0650
1.0650 1.1354 1.0221 1.0221 0.8382 0.8382 0.8002 0.8002 0.7464 0.7464
0.6078 0.6078 0.5263 0.1939 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78135.23551494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81198250
PAW double counting = 82064.30580249 -81667.84676811
entropy T*S EENTRO = 0.01457142
eigenvalues EBANDS = -5213.71513854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07984808 eV
energy without entropy = -845.09441950 energy(sigma->0) = -845.08470522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1490745E-04 (-0.5949575E-06)
number of electron 560.0000094 magnetization
augmentation part 41.6999682 magnetization
Broyden mixing:
rms(total) = 0.54159E-01 rms(broyden)= 0.54159E-01
rms(prec ) = 0.55279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
6.1603 2.4168 2.8380 2.4872 1.4440 1.4440 1.6968 1.6968 1.3855 1.0590
1.0590 1.1036 1.0361 1.0361 0.8830 0.8830 0.7790 0.7790 0.7321 0.7321
0.6063 0.6063 0.5169 0.4185 0.4185 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78135.26749928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81194131
PAW double counting = 82064.14128114 -81667.68221282
entropy T*S EENTRO = 0.01460886
eigenvalues EBANDS = -5213.68319929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07986299 eV
energy without entropy = -845.09447185 energy(sigma->0) = -845.08473261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) : 0.1326823E-03 (-0.3444540E-05)
number of electron 560.0000094 magnetization
augmentation part 41.6998498 magnetization
Broyden mixing:
rms(total) = 0.51593E-01 rms(broyden)= 0.51593E-01
rms(prec ) = 0.52663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
6.4321 2.6965 2.8302 2.4796 1.4055 1.4055 1.7428 1.7428 1.1253 1.1253
1.1212 1.1212 1.1719 1.1719 1.0688 1.0688 0.6092 0.6092 0.8130 0.8130
0.9348 0.9348 0.8723 0.6686 0.6686 0.5112 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78135.69018765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81343783
PAW double counting = 82068.77260782 -81672.31287019
entropy T*S EENTRO = 0.01475204
eigenvalues EBANDS = -5213.26268725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07973031 eV
energy without entropy = -845.09448235 energy(sigma->0) = -845.08464766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) :-0.2925667E-03 (-0.2793616E-04)
number of electron 560.0000094 magnetization
augmentation part 41.6996118 magnetization
Broyden mixing:
rms(total) = 0.48917E-01 rms(broyden)= 0.48916E-01
rms(prec ) = 0.49904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4124
6.4427 2.8507 2.7819 2.4614 2.4614 2.4888 1.3577 1.3577 1.4059 1.4059
1.1184 1.1184 0.7688 0.7688 0.6099 0.6099 1.1126 1.1126 0.9815 0.9815
0.8492 0.8492 0.8154 0.8154 0.7249 0.7249 0.4947 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78134.97784756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81252508
PAW double counting = 82072.64737085 -81676.18672711
entropy T*S EENTRO = 0.01346083
eigenvalues EBANDS = -5213.97402206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08002288 eV
energy without entropy = -845.09348370 energy(sigma->0) = -845.08450982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) :-0.1245184E-02 (-0.6843977E-04)
number of electron 560.0000094 magnetization
augmentation part 41.6999137 magnetization
Broyden mixing:
rms(total) = 0.53898E-01 rms(broyden)= 0.53897E-01
rms(prec ) = 0.55008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3867
6.4518 2.8810 2.6307 2.6307 2.7905 2.4792 1.3509 1.3509 1.4289 1.4289
1.1358 1.1358 1.1315 1.1315 0.9811 0.9811 0.8507 0.8507 0.8385 0.8385
0.6983 0.6983 0.6096 0.6096 0.6937 0.6937 0.0784 0.4555 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78132.02528189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80210522
PAW double counting = 82050.89372919 -81654.43576638
entropy T*S EENTRO = 0.01210709
eigenvalues EBANDS = -5216.91337838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08126806 eV
energy without entropy = -845.09337515 energy(sigma->0) = -845.08530376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1924078E-03 (-0.6569320E-04)
number of electron 560.0000094 magnetization
augmentation part 41.7003917 magnetization
Broyden mixing:
rms(total) = 0.53160E-01 rms(broyden)= 0.53160E-01
rms(prec ) = 0.54262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
6.4665 2.8784 2.5565 2.5565 2.7967 2.4775 1.3516 1.3516 1.4406 1.4406
1.1304 1.1304 1.1364 1.1364 0.9781 0.9781 0.8615 0.8615 0.8539 0.8089
0.7008 0.7008 0.6094 0.6094 0.6848 0.6848 0.0219 0.0784 0.4282 0.4282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78131.86323484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80166974
PAW double counting = 82049.28883901 -81652.83103389
entropy T*S EENTRO = 0.01207331
eigenvalues EBANDS = -5217.07499090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08146047 eV
energy without entropy = -845.09353378 energy(sigma->0) = -845.08548490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1221721E-05 (-0.1321698E-05)
number of electron 560.0000094 magnetization
augmentation part 41.7003917 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.86804610
-Hartree energ DENC = -78131.82754767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80229349
PAW double counting = 82051.73397879 -81655.27602360
entropy T*S EENTRO = 0.01205166
eigenvalues EBANDS = -5217.11143146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08146169 eV
energy without entropy = -845.09351335 energy(sigma->0) = -845.08547891
--------------------------------------------------------------------------------------------------------
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 -90.2090 2 -90.2517 3 -90.0378 4 -90.0050 5 -89.9618
6 -90.2260 7 -90.2369 8 -90.1101 9 -90.2016 10 -89.9143
11 -89.9832 12 -90.2890 13 -90.2154 14 -90.1378 15 -90.3482
16 -90.2310 17 -90.9864 18 -90.0199 19 -90.2375 20 -90.1954
21 -90.2689 22 -90.1443 23 -90.1331 24 -90.3340 25 -90.0039
26 -90.4218 27 -90.1931 28 -91.0499 29 -90.6042 30 -90.3188
31 -90.4763 32 -75.5275 33 -76.1808 34 -76.1250 35 -75.8233
36 -76.5555 37 -75.9985 38 -76.1205 39 -75.6810 40 -76.0921
41 -76.0716 42 -76.0994 43 -75.5590 44 -76.1175 45 -76.0823
46 -76.1225 47 -76.4843 48 -75.5522 49 -75.8934 50 -76.0799
51 -75.9622 52 -76.5366 53 -76.1047 54 -76.1337 55 -75.9927
56 -76.0825 57 -76.1555 58 -76.0830 59 -76.1946 60 -76.0527
61 -76.0155 62 -76.3182 63 -75.5623 64 -76.3679 65 -76.1092
66 -76.7081 67 -76.6065 68 -76.3003 69 -76.0887 70 -76.4066
71 -76.0982 72 -76.2056 73 -76.0869 74 -76.3434 75 -76.1887
76 -76.4913 77 -76.2110 78 -76.0353 79 -75.5867 80 -75.9799
81 -76.0722 82 -76.3429 83 -76.6033 84 -76.1190 85 -76.1304
86 -76.7290 87 -76.0779 88 -76.3732 89 -76.0720 90 -76.2764
91 -76.1048 92 -75.8349 93 -76.1204 94 -76.0310 95 -76.0876
96 -76.2223 97 -76.0807 98 -76.1519 99 -75.8525 100 -75.4701
101 -75.8104 102 -38.9968 103 -40.7412 104 -39.0350 105 -40.7142
106 -39.0102 107 -40.7812 108 -39.0422 109 -40.7797 110 -40.2187
111 -40.1047 112 -40.3995 113 -40.0074 114 -39.9486 115 -39.7969
116 -39.5607 117 -39.2273
E-fermi : -1.7888 XC(G=0): -6.1422 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1932 2.00000
2 -21.7787 2.00000
3 -21.6173 2.00000
4 -21.5779 2.00000
5 -21.5061 2.00000
6 -21.4343 2.00000
7 -21.4259 2.00000
8 -21.3991 2.00000
9 -21.3905 2.00000
10 -21.3881 2.00000
11 -21.3863 2.00000
12 -21.3041 2.00000
13 -21.1893 2.00000
14 -21.1818 2.00000
15 -21.0435 2.00000
16 -20.9770 2.00000
17 -20.9430 2.00000
18 -20.9207 2.00000
19 -20.9082 2.00000
20 -20.8804 2.00000
21 -20.8689 2.00000
22 -20.8374 2.00000
23 -20.7734 2.00000
24 -20.7147 2.00000
25 -20.5786 2.00000
26 -20.4865 2.00000
27 -20.4642 2.00000
28 -20.4303 2.00000
29 -20.3990 2.00000
30 -20.3904 2.00000
31 -20.3854 2.00000
32 -20.3526 2.00000
33 -20.2376 2.00000
34 -20.1969 2.00000
35 -20.1687 2.00000
36 -20.1623 2.00000
37 -20.1103 2.00000
38 -20.0861 2.00000
39 -20.0590 2.00000
40 -20.0400 2.00000
41 -19.9896 2.00000
42 -19.9604 2.00000
43 -19.9379 2.00000
44 -19.8925 2.00000
45 -19.8765 2.00000
46 -19.8643 2.00000
47 -19.8423 2.00000
48 -19.8355 2.00000
49 -19.8182 2.00000
50 -19.8131 2.00000
51 -19.8044 2.00000
52 -19.7936 2.00000
53 -19.7908 2.00000
54 -19.7706 2.00000
55 -19.7555 2.00000
56 -19.7429 2.00000
57 -19.7328 2.00000
58 -19.7276 2.00000
59 -19.7140 2.00000
60 -19.7054 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57645.84424 57523.85738-69021.02204 -30.20433 360.24746 -92.82525
Hartree 67698.56873 67313.96337-56861.43654 19.87018 395.86483 -52.43092
E(xc) -2610.70716 -2609.31837 -2610.20513 0.69791 -0.14105 -0.25895
Local ************************117986.91498 29.76745 -773.80428 115.56312
n-local -802.31245 -795.19240 -782.51689 -10.11242 -3.98523 0.37273
augment 336.39777 332.14991 329.76304 0.02653 1.46981 1.80671
Kinetic 10541.60507 10475.40885 10431.50495 -0.24242 22.24270 25.21212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4895880 -23.1269934 -43.4004331 9.8029033 1.8942546 -2.5604417
in kB -13.3169711 -16.6570235 -31.2587990 7.0604591 1.3643210 -1.8441367
external PRESSURE = -20.4109312 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.114E+03 -.790E+02 0.650E+02 -.355E-12 -.242E-12 0.183E-11 0.114E+03 0.789E+02 -.667E+02 0.260E+00 0.151E+00 0.173E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.002629 0.077797 0.169553
3.61639 1.20186 7.19583 -0.063731 -0.051283 0.018945
2.95598 0.86288 14.26322 -0.020457 -0.078348 0.161356
0.95336 3.86737 3.50655 -0.009461 -0.033376 0.039311
0.88511 3.71588 10.83686 0.050824 0.449342 -0.356113
3.39957 3.60760 5.35624 -0.009670 0.009306 -0.004712
3.35293 3.39465 12.58627 -0.055317 -0.161338 -0.125868
1.23036 6.14443 8.94875 -0.099637 -0.191667 0.284128
3.67381 6.07690 7.18436 -0.017707 0.003485 0.124521
3.21585 5.77068 14.47029 0.278711 -0.118812 0.365456
1.08088 8.72505 3.43409 0.001348 -0.008385 0.024859
0.83505 8.52989 10.86021 0.298569 -0.153595 0.025541
3.47900 8.48857 5.35309 -0.010829 -0.032153 0.004795
3.34767 8.17220 12.63162 0.009251 0.034635 -0.009377
6.06295 1.68164 9.06016 0.025875 -0.043280 -0.109336
8.44711 0.95776 7.22042 0.072698 -0.017108 -0.014806
7.91281 1.19096 14.45579 0.020730 0.059525 0.041307
5.78885 3.58967 3.47989 0.045139 -0.035773 0.052542
5.82152 4.13223 10.79981 -0.228888 0.814037 -0.100625
8.22723 3.38064 5.37634 0.022667 0.042027 -0.007035
8.14896 3.44176 12.55810 -0.189436 0.010081 0.033543
6.13485 6.60862 9.02305 -0.058542 -0.052867 0.199219
8.50944 5.88563 7.14719 0.056790 0.034654 0.104654
7.92780 6.39301 15.26469 0.218462 0.014316 0.009499
5.86005 8.46696 3.45793 0.045343 -0.001043 0.069910
5.72428 9.00627 10.85230 0.396677 -0.660807 0.700292
8.32562 8.27961 5.30484 0.002567 0.009365 -0.025737
8.17573 8.33498 12.76915 -0.057804 0.093335 -0.007187
9.40197 3.77798 15.24634 -0.094571 -0.083787 0.090317
5.27553 2.16209 15.25035 -0.076559 -0.114619 -0.088789
5.54847 5.02058 16.54043 -0.240204 0.224376 0.622067
0.67119 0.16173 2.42132 -0.002666 -0.009860 0.002501
0.76780 0.29346 10.27278 -0.112313 0.019337 -0.099092
2.91128 2.35946 6.28834 -0.000374 0.029847 -0.009067
2.94580 1.83009 12.94153 -0.009196 -0.035098 0.009649
1.47831 2.63152 2.52086 0.017388 0.051152 -0.023279
1.49556 2.70844 9.72226 -0.027394 -0.160697 -0.116728
4.04844 4.78404 6.27610 0.022071 -0.094263 -0.049766
3.48934 4.27175 13.95807 -0.065326 -0.428773 -0.362875
4.50654 3.02370 4.31286 0.047518 -0.017777 -0.028453
4.34341 3.66693 11.26079 -0.481886 -0.632427 1.303283
2.14386 4.25717 4.55451 -0.058763 0.021558 -0.021437
1.91172 3.96163 12.04013 -0.043442 0.044206 -0.087835
2.57870 0.69806 8.34730 0.042937 -0.004714 -0.060880
1.46753 0.69911 14.92612 0.178369 0.039538 -0.047059
0.11021 1.42344 7.87481 -0.053118 0.022893 -0.070185
8.73101 2.25008 15.42445 0.007039 0.063945 -0.014639
0.46855 5.08377 2.57039 0.004262 -0.000585 0.006748
0.66453 5.14960 10.10374 -0.251230 0.163314 -0.453323
2.97805 7.24526 6.28421 -0.020144 0.068781 -0.050022
3.69533 6.70685 13.22451 0.166581 0.197469 -0.257880
1.58928 7.44464 2.49881 0.014785 0.008758 -0.020002
1.37728 7.59736 9.65529 -0.026745 0.093465 -0.016514
4.08337 9.68223 6.28579 0.020963 -0.052083 -0.023331
3.65082 9.19588 13.85234 -0.023817 0.179302 0.098872
4.61780 7.90053 4.34818 0.033313 0.005064 -0.013455
4.25961 8.49336 11.33067 0.210503 -0.009730 -0.179499
2.24916 9.12422 4.50229 -0.042059 0.022651 -0.014455
1.79928 8.42219 12.17196 0.054090 -0.103744 0.005241
2.67365 5.63953 8.39714 0.070906 0.018991 -0.100488
0.25361 6.27231 7.66067 -0.025871 0.058731 -0.112398
8.98473 5.25164 15.90526 0.125733 -0.172978 0.018676
5.41072 9.63904 2.44869 0.013914 -0.008995 -0.005736
5.58200 0.79556 10.34351 0.081253 -0.038742 0.197452
7.93904 1.91280 6.00913 -0.030897 0.044939 -0.005878
7.64038 1.95460 13.02595 -0.025682 0.003031 0.020080
6.31234 2.32119 2.53686 -0.012158 0.036879 -0.023574
6.39338 3.17739 9.61049 0.079267 -0.075460 0.140053
8.53974 4.34863 6.64330 -0.013036 -0.107820 -0.075274
8.96685 4.18024 13.72717 0.067258 0.034104 -0.023870
9.47558 3.22251 4.35528 0.073315 -0.024364 -0.038493
9.19630 3.19497 11.41241 1.216787 -0.319498 -1.870104
6.95325 3.96298 4.55802 -0.065864 0.014094 -0.027428
6.85688 4.25153 12.05343 0.034222 -0.023431 -0.024928
7.36775 0.96360 8.43014 -0.067630 0.020185 0.031425
6.48566 0.99838 15.26506 0.210902 0.078544 0.063240
4.92637 1.82554 7.91693 0.046096 0.011746 0.035683
3.84549 1.44866 15.51882 -0.364789 -0.138741 -0.088507
5.37401 4.77851 2.47698 -0.000061 0.012638 -0.028699
5.70209 5.65574 10.26315 -0.190655 0.088037 -0.374389
8.02405 6.79255 5.89061 -0.035072 0.057011 -0.039289
8.12771 6.99494 13.72951 0.019938 0.065696 -0.152964
6.35244 7.18407 2.51896 0.015348 0.029659 -0.027339
6.29235 8.10836 9.62738 -0.004818 0.092739 -0.102582
8.64195 9.21814 6.59683 0.008758 -0.050897 -0.026181
8.63393 9.53667 13.90826 -0.169247 0.062902 0.092139
9.57290 8.14634 4.28435 0.082860 -0.023544 -0.025689
9.10077 8.08767 11.38626 -0.752902 0.320554 1.752602
7.05564 8.87635 4.48975 -0.081807 0.040781 -0.046512
6.73399 8.84026 12.16533 0.009594 -0.038326 -0.023810
7.53745 6.07474 8.42896 0.000556 -0.016556 -0.051617
6.48520 5.68391 15.35829 0.159859 0.041832 -0.411176
5.04257 6.65376 7.83014 -0.021019 0.017070 -0.092491
4.12364 5.78482 15.86219 -0.461126 0.264402 -0.207484
5.37436 3.41934 16.24084 -0.038172 -0.437088 -0.062677
5.27573 2.62060 13.66800 -0.058831 0.202499 -0.260830
8.07782 7.58653 16.36771 0.151348 0.228625 0.214889
1.18152 3.56648 15.76732 -0.012655 -0.002055 -0.015876
1.69701 6.29454 14.72587 0.010251 0.129115 0.220232
6.51987 4.88002 17.90307 -0.004509 0.234932 0.165171
4.30684 5.98929 18.08943 1.471082 -1.769135 2.112883
0.97890 1.10553 2.51757 -0.000943 -0.025406 -0.009140
1.91994 2.91559 1.70414 -0.003968 -0.024083 0.023921
0.90863 5.97807 2.57133 0.002545 -0.004929 -0.002750
2.02044 7.69333 1.66475 -0.011938 -0.019074 0.040825
5.74587 0.83143 2.53578 0.000629 -0.022820 -0.023902
6.68857 2.58671 1.68167 -0.005890 -0.019489 0.029290
5.74850 5.70069 2.54215 0.009345 0.002390 -0.003280
6.74205 7.43679 1.66582 -0.000580 -0.025431 0.038778
5.98702 2.21747 13.12460 0.009756 -0.049041 0.017722
0.78645 0.14088 14.50121 -0.000008 0.006685 -0.011527
7.49149 8.35357 16.28033 -0.027466 0.082783 0.008155
1.44849 2.62216 15.80277 -0.038541 0.074829 -0.016722
1.15326 5.98196 15.47095 0.098644 -0.041200 0.102360
7.44990 5.15074 17.91353 0.037360 0.070986 -0.306967
4.89778 6.03044 18.94164 -1.460601 0.710328 -2.663692
3.96780 6.30527 17.15642 -0.037601 0.801803 0.359940
-----------------------------------------------------------------------------------
total drift: 0.089017 0.058349 0.037482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.0814616895 eV
energy without entropy= -845.0935133516 energy(sigma->0) = -845.08547891
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.980 0.497 2.107
4 0.627 0.982 0.503 2.112
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.470 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.625 0.979 0.502 2.106
11 0.627 0.983 0.505 2.114
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.509 2.102
14 0.624 0.988 0.518 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.124
17 0.619 0.944 0.469 2.031
18 0.629 0.982 0.501 2.111
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.134
24 0.621 0.954 0.479 2.055
25 0.629 0.982 0.500 2.111
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.599 0.892 0.432 1.924
29 0.623 0.954 0.472 2.049
30 0.625 0.978 0.499 2.102
31 0.595 0.883 0.437 1.914
32 1.239 2.974 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.979 0.006 4.220
36 1.238 2.975 0.010 4.223
37 1.234 2.999 0.006 4.238
38 1.232 2.995 0.005 4.233
39 1.237 3.005 0.006 4.248
40 1.235 2.990 0.006 4.231
41 1.234 2.974 0.005 4.214
42 1.234 2.992 0.005 4.231
43 1.237 3.004 0.006 4.246
44 1.235 2.991 0.006 4.232
45 1.239 2.967 0.010 4.215
46 1.230 3.004 0.005 4.239
47 1.236 2.959 0.006 4.200
48 1.239 2.973 0.009 4.221
49 1.232 3.000 0.005 4.237
50 1.235 2.987 0.006 4.228
51 1.235 2.992 0.006 4.233
52 1.238 2.974 0.010 4.223
53 1.233 3.003 0.005 4.241
54 1.233 2.992 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
58 1.234 2.993 0.005 4.231
59 1.233 2.992 0.005 4.231
60 1.236 2.988 0.006 4.230
61 1.233 3.000 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.973 0.009 4.222
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.239 2.976 0.010 4.224
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.234
74 1.237 2.995 0.006 4.239
75 1.232 3.004 0.005 4.241
76 1.241 2.949 0.007 4.196
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.239 2.974 0.009 4.223
80 1.234 3.000 0.006 4.240
81 1.235 2.994 0.006 4.234
82 1.229 2.971 0.004 4.204
83 1.239 2.975 0.010 4.224
84 1.234 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.945 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.007 0.005 4.244
92 1.240 2.994 0.006 4.239
93 1.231 3.007 0.005 4.242
94 1.235 2.971 0.005 4.212
95 1.229 3.005 0.005 4.239
96 1.244 2.988 0.010 4.242
97 1.243 2.962 0.011 4.217
98 1.245 2.955 0.011 4.211
99 1.241 2.965 0.010 4.216
100 1.243 2.956 0.010 4.209
101 1.227 2.945 0.007 4.179
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 0.144
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.127 0.004 0.000 0.132
117 0.120 0.006 0.000 0.126
--------------------------------------------------
tot 108.01 239.27 16.07 363.35
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1075.880
User time (sec): 851.249
System time (sec): 224.631
Elapsed time (sec): 1076.552
Maximum memory used (kb): 952252.
Average memory used (kb): N/A
Minor page faults: 350504
Major page faults: 0
Voluntary context switches: 27898