iterations/neb0_image05_iter27_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 04:29:47
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 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 0.349 0.537- 39 1.63 43 1.65 35 1.67 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 0.329 0.593 0.619- 39 1.62 94 1.64 99 1.64 51 1.65
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.655 0.651- 92 1.62 97 1.64 82 1.66 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.220 0.651- 95 1.62 78 1.62 96 1.65 76 1.69
31 0.571 0.516 0.707- 92 1.65 95 1.65 100 1.69 94 1.84
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 0.187 0.552- 3 1.65 7 1.67
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 0.439 0.596- 10 1.62 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 1.65
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
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 0.378 0.688 0.564- 14 1.62 10 1.65
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 14 1.63 12 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.924 0.539 0.679- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.099 0.651- 17 1.65 30 1.69
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.586- 28 1.66 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 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.665 0.581 0.655- 24 1.62 31 1.65
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.417 0.600 0.678- 10 1.64 31 1.84
95 0.555 0.350 0.694- 30 1.62 31 1.65
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.171 0.646 0.627- 114 0.97 10 1.64
100 0.674 0.495 0.764- 115 0.98 31 1.69
101 0.444 0.624 0.774- 116 0.91 117 1.07
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.768 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 0.770 0.527 0.766- 100 0.98
116 0.497 0.614 0.806- 101 0.91
117 0.404 0.648 0.732- 101 1.07
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
0.302999540 0.087810370 0.608936080
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.344433630 0.349266570 0.537405240
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.329472420 0.593442360 0.618563000
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343364830 0.838707590 0.538939620
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.812967350 0.121779020 0.616828390
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835795620 0.353208650 0.535931440
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.813232180 0.655492320 0.651415850
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838845420 0.855994340 0.544737230
0.965104560 0.387435820 0.650721460
0.542062230 0.220393080 0.651121800
0.570771900 0.515582380 0.706940750
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302352050 0.187479100 0.552171070
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357659460 0.439031240 0.595713900
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195962630 0.406607550 0.513948710
0.264636230 0.071637870 0.356300840
0.150707450 0.071909700 0.637274140
0.011309780 0.146078830 0.336132900
0.896255800 0.230824100 0.658325370
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.377908180 0.687935990 0.563791350
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374725370 0.943999710 0.591418930
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184641640 0.864827770 0.519673420
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923826210 0.539412960 0.679022660
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783998210 0.200413030 0.555980120
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920198700 0.428843980 0.585956880
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703667960 0.436146770 0.514513780
0.756106810 0.098888730 0.359836870
0.666498260 0.099403650 0.651226360
0.505562790 0.187344010 0.337930610
0.394112620 0.148344100 0.662342890
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834151920 0.717774710 0.585969220
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886399740 0.978535430 0.593587260
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690996890 0.907221940 0.519258580
0.773522520 0.623413830 0.359786520
0.664816600 0.580738190 0.655109500
0.517488120 0.682834440 0.334225970
0.416757640 0.599565300 0.678122540
0.555407240 0.350062530 0.693741550
0.541552310 0.268934050 0.583431050
0.829369220 0.778944600 0.698695280
0.121229570 0.365761350 0.673007230
0.171174990 0.645805660 0.627401720
0.674370910 0.494960970 0.764260760
0.443682890 0.624239240 0.774013420
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
0.614819190 0.227847170 0.560054970
0.080915380 0.014469290 0.618960870
0.768455600 0.857388770 0.694927590
0.148580740 0.269201190 0.674592070
0.118123570 0.613840000 0.660049260
0.769565790 0.527159520 0.766406190
0.497414870 0.614185750 0.805715420
0.404160840 0.647940920 0.732381990
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
0.30299954 0.08781037 0.60893608
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34443363 0.34926657 0.53740524
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32947242 0.59344236 0.61856300
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34336483 0.83870759 0.53893962
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81296735 0.12177902 0.61682839
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83579562 0.35320865 0.53593144
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81323218 0.65549232 0.65141585
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83884542 0.85599434 0.54473723
0.96510456 0.38743582 0.65072146
0.54206223 0.22039308 0.65112180
0.57077190 0.51558238 0.70694075
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30235205 0.18747910 0.55217107
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35765946 0.43903124 0.59571390
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19596263 0.40660755 0.51394871
0.26463623 0.07163787 0.35630084
0.15070745 0.07190970 0.63727414
0.01130978 0.14607883 0.33613290
0.89625580 0.23082410 0.65832537
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37790818 0.68793599 0.56379135
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37472537 0.94399971 0.59141893
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18464164 0.86482777 0.51967342
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92382621 0.53941296 0.67902266
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78399821 0.20041303 0.55598012
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92019870 0.42884398 0.58595688
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70366796 0.43614677 0.51451378
0.75610681 0.09888873 0.35983687
0.66649826 0.09940365 0.65122636
0.50556279 0.18734401 0.33793061
0.39411262 0.14834410 0.66234289
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83415192 0.71777471 0.58596922
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88639974 0.97853543 0.59358726
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69099689 0.90722194 0.51925858
0.77352252 0.62341383 0.35978652
0.66481660 0.58073819 0.65510950
0.51748812 0.68283444 0.33422597
0.41675764 0.59956530 0.67812254
0.55540724 0.35006253 0.69374155
0.54155231 0.26893405 0.58343105
0.82936922 0.77894460 0.69869528
0.12122957 0.36576135 0.67300723
0.17117499 0.64580566 0.62740172
0.67437091 0.49496097 0.76426076
0.44368289 0.62423924 0.77401342
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
0.61481919 0.22784717 0.56005497
0.08091538 0.01446929 0.61896087
0.76845560 0.85738877 0.69492759
0.14858074 0.26920119 0.67459207
0.11812357 0.61384000 0.66004926
0.76956579 0.52715952 0.76640619
0.49741487 0.61418575 0.80571542
0.40416084 0.64794092 0.73238199
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95252448 0.85565234 14.26595962
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.35627151 3.40336522 12.59015799
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.21048469 5.78269226 14.49149602
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34585678 8.17263514 12.62610496
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92181401 1.18665374 14.45085814
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14425998 3.44177811 12.55563028
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.92439460 6.38732692 15.26116208
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17397820 8.34108277 12.76192951
9.40428767 3.77529861 15.24489413
5.28202783 2.14758070 15.25427317
5.56178404 5.02399970 16.56198167
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94621513 1.82685634 12.93608713
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48514823 4.27806089 13.95619462
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90952257 3.96211408 12.04062591
2.57870011 0.69806233 8.34730206
1.46854162 0.70071113 14.92985462
0.11020612 1.42343886 7.87481402
8.73340332 2.24922389 15.42303610
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.68245824 6.70346843 13.20832333
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65144392 9.19863525 13.85557344
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79920723 8.42715854 12.17474259
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00205821 5.25621249 15.90792559
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63952944 1.95288870 13.02532434
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96671060 4.17879297 13.72761028
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85676578 4.24995369 12.05386419
7.36774671 0.96360343 8.43014304
6.49457232 0.96862097 15.25672277
4.92636561 1.82553998 7.91693019
3.84035949 1.44551238 15.51715728
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12824324 6.99422646 13.72789938
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63736271 9.53516236 13.90637238
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73329482 8.84026089 12.16502385
7.53745096 6.07474385 8.42896346
6.47818569 5.65889876 15.34769573
5.04256984 6.65375729 7.83013907
4.06101981 5.84235614 15.88683787
5.41206588 3.41112131 16.25275504
5.27705901 2.62057944 13.66843594
8.08163908 7.59028544 16.36880944
1.18129972 3.56409564 15.76699802
1.66798388 6.29293701 14.69856673
6.57128595 4.82305808 17.90485652
4.32338806 6.08278691 18.13333872
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
5.99099493 2.22021574 13.12078862
0.78846536 0.14099339 14.50081719
7.48807727 8.35467054 16.28054120
1.44781828 2.62318254 15.80412715
1.15103387 5.98145339 15.46342285
7.49889532 5.13681105 17.95511897
4.84696967 5.98482249 18.87604303
3.93827256 6.31374367 17.15801090
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4235702E+04 (-0.2385928E+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 = 46058.68832814
-Hartree energ DENC = -76171.35171696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96890294
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01348351
eigenvalues EBANDS = -1924.67728077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.70163328 eV
energy without entropy = 4235.68814977 energy(sigma->0) = 4235.69713877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4660696E+04 (-0.4564940E+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 = 46058.68832814
-Hartree energ DENC = -76171.35171696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96890294
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01558069
eigenvalues EBANDS = -6585.37513044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.99411922 eV
energy without entropy = -425.00969991 energy(sigma->0) = -424.99931278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5160193E+03 (-0.5137113E+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 = 46058.68832814
-Hartree energ DENC = -76171.35171696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96890294
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01417799
eigenvalues EBANDS = -7101.39299348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.01338496 eV
energy without entropy = -941.02756294 energy(sigma->0) = -941.01811095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241685E+02 (-0.1236926E+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 = 46058.68832814
-Hartree energ DENC = -76171.35171696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96890294
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01423093
eigenvalues EBANDS = -7113.80990005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.43023858 eV
energy without entropy = -953.44446951 energy(sigma->0) = -953.43498223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4089666E+00 (-0.4084014E+00)
number of electron 560.0000063 magnetization
augmentation part 51.9242059 magnetization
Broyden mixing:
rms(total) = 0.81035E+01 rms(broyden)= 0.80978E+01
rms(prec ) = 0.84163E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -76171.35171696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96890294
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01415611
eigenvalues EBANDS = -7114.21879186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.83920522 eV
energy without entropy = -953.85336133 energy(sigma->0) = -953.84392392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081915E+03 (-0.4709597E+02)
number of electron 560.0000058 magnetization
augmentation part 42.2654168 magnetization
Broyden mixing:
rms(total) = 0.37498E+01 rms(broyden)= 0.37475E+01
rms(prec ) = 0.37825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
1.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -77484.59004185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79791923
PAW double counting = 45767.01712030 -45370.40537448
entropy T*S EENTRO = 0.01186867
eigenvalues EBANDS = -5752.88466713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64767611 eV
energy without entropy = -845.65954478 energy(sigma->0) = -845.65163234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4196978E+00 (-0.1449593E+01)
number of electron 560.0000059 magnetization
augmentation part 41.5847444 magnetization
Broyden mixing:
rms(total) = 0.14545E+01 rms(broyden)= 0.14543E+01
rms(prec ) = 0.14828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
1.2726 1.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -77698.42879753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.75373778
PAW double counting = 65205.69160043 -64808.75973526
entropy T*S EENTRO = 0.01167224
eigenvalues EBANDS = -5549.90195508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.22797829 eV
energy without entropy = -845.23965053 energy(sigma->0) = -845.23186904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3375936E+00 (-0.9588656E-01)
number of electron 560.0000058 magnetization
augmentation part 41.7962852 magnetization
Broyden mixing:
rms(total) = 0.59880E+00 rms(broyden)= 0.59878E+00
rms(prec ) = 0.61663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
1.0853 1.0853 2.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -77802.49700363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.63440389
PAW double counting = 75012.67260875 -74615.80525320
entropy T*S EENTRO = 0.01358672
eigenvalues EBANDS = -5449.31422633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.89038467 eV
energy without entropy = -844.90397138 energy(sigma->0) = -844.89491357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.6312395E-01 (-0.4279047E-01)
number of electron 560.0000059 magnetization
augmentation part 41.7211707 magnetization
Broyden mixing:
rms(total) = 0.86477E-01 rms(broyden)= 0.86416E-01
rms(prec ) = 0.99767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
2.5172 1.3464 1.0308 1.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -77937.69501382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54261422
PAW double counting = 82839.95870151 -82443.67640346
entropy T*S EENTRO = 0.01966842
eigenvalues EBANDS = -5319.38232671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.82726071 eV
energy without entropy = -844.84692914 energy(sigma->0) = -844.83381685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.8734033E-02 (-0.7135784E-02)
number of electron 560.0000060 magnetization
augmentation part 41.6826555 magnetization
Broyden mixing:
rms(total) = 0.66119E-01 rms(broyden)= 0.66007E-01
rms(prec ) = 0.79662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
2.5430 1.5004 1.0099 1.0099 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -77964.99507633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05280163
PAW double counting = 82424.24633991 -82027.92729308
entropy T*S EENTRO = 0.03133313
eigenvalues EBANDS = -5292.63213107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81852668 eV
energy without entropy = -844.84985981 energy(sigma->0) = -844.82897106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.4281512E-02 (-0.1430858E-02)
number of electron 560.0000056 magnetization
augmentation part 41.6961232 magnetization
Broyden mixing:
rms(total) = 0.77572E-01 rms(broyden)= 0.77158E-01
rms(prec ) = 0.87822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
2.5465 1.7443 1.0313 1.0313 0.4668 0.4668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -77978.07935450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14825649
PAW double counting = 82274.71345167 -81878.33098574
entropy T*S EENTRO = 0.03729369
eigenvalues EBANDS = -5279.70840591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81424517 eV
energy without entropy = -844.85153886 energy(sigma->0) = -844.82667640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.7232657E-02 (-0.9356174E-03)
number of electron 560.0000059 magnetization
augmentation part 41.6928873 magnetization
Broyden mixing:
rms(total) = 0.32619E-01 rms(broyden)= 0.32130E-01
rms(prec ) = 0.45467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
2.5272 2.2193 1.0466 1.0466 0.9243 0.9243 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -77985.98566196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24800605
PAW double counting = 82112.61040597 -81716.19514549
entropy T*S EENTRO = 0.03688391
eigenvalues EBANDS = -5271.92700012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.80701251 eV
energy without entropy = -844.84389642 energy(sigma->0) = -844.81930715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7493773E-02 (-0.7993469E-03)
number of electron 560.0000058 magnetization
augmentation part 41.6933249 magnetization
Broyden mixing:
rms(total) = 0.27537E-01 rms(broyden)= 0.27336E-01
rms(prec ) = 0.40032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
2.5263 2.2896 1.0492 1.0492 0.9425 0.9425 0.3859 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78005.01659732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37753095
PAW double counting = 81895.37429383 -81498.90097371
entropy T*S EENTRO = 0.05439450
eigenvalues EBANDS = -5253.09366613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.79951874 eV
energy without entropy = -844.85391324 energy(sigma->0) = -844.81765024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2991165E-02 (-0.4370917E-03)
number of electron 560.0000057 magnetization
augmentation part 41.6937409 magnetization
Broyden mixing:
rms(total) = 0.36291E-01 rms(broyden)= 0.36216E-01
rms(prec ) = 0.51539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
2.5863 2.3845 1.1263 1.1263 0.9972 0.7937 0.7937 0.4855 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78006.92598566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38495969
PAW double counting = 81890.66093813 -81494.18158546
entropy T*S EENTRO = 0.06623639
eigenvalues EBANDS = -5251.20658978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.79652757 eV
energy without entropy = -844.86276396 energy(sigma->0) = -844.81860637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3608634E-02 (-0.8882638E-04)
number of electron 560.0000057 magnetization
augmentation part 41.6966721 magnetization
Broyden mixing:
rms(total) = 0.26344E-01 rms(broyden)= 0.26175E-01
rms(prec ) = 0.34578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
2.7246 2.4572 0.6019 1.1451 1.1451 0.9676 0.8097 0.8097 0.5125 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78013.29846262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41307827
PAW double counting = 81841.59512699 -81445.09668887
entropy T*S EENTRO = 0.04638538
eigenvalues EBANDS = -5244.86507451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.80013621 eV
energy without entropy = -844.84652159 energy(sigma->0) = -844.81559800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1291896E-02 (-0.2591028E-03)
number of electron 560.0000058 magnetization
augmentation part 41.6976675 magnetization
Broyden mixing:
rms(total) = 0.21154E-01 rms(broyden)= 0.21102E-01
rms(prec ) = 0.27441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
2.8382 2.5284 0.6588 1.0059 1.0059 1.1152 1.1152 0.7799 0.7799 0.8539
0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78019.08787974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44518986
PAW double counting = 81827.05323296 -81430.54112689
entropy T*S EENTRO = 0.03957000
eigenvalues EBANDS = -5239.11591343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.80142810 eV
energy without entropy = -844.84099811 energy(sigma->0) = -844.81461810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) :-0.2183523E-02 (-0.1741420E-03)
number of electron 560.0000058 magnetization
augmentation part 41.6954569 magnetization
Broyden mixing:
rms(total) = 0.13291E-01 rms(broyden)= 0.13229E-01
rms(prec ) = 0.18144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
2.8358 2.4944 2.4944 0.6666 1.0792 1.0792 1.0550 1.0550 0.7672 0.7672
0.7603 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78027.19105918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48517161
PAW double counting = 81831.14007149 -81434.62035494
entropy T*S EENTRO = 0.03256345
eigenvalues EBANDS = -5231.05550319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.80361163 eV
energy without entropy = -844.83617508 energy(sigma->0) = -844.81446611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) :-0.6252972E-02 (-0.3427658E-03)
number of electron 560.0000059 magnetization
augmentation part 41.6960918 magnetization
Broyden mixing:
rms(total) = 0.16721E-01 rms(broyden)= 0.16575E-01
rms(prec ) = 0.19334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
3.6702 2.6764 2.3869 0.6682 1.1115 1.1115 1.1212 1.1212 1.0069 0.7678
0.7678 0.6482 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78039.72453456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51518006
PAW double counting = 81934.54026185 -81538.01726403
entropy T*S EENTRO = 0.02764917
eigenvalues EBANDS = -5218.55665622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.80986460 eV
energy without entropy = -844.83751377 energy(sigma->0) = -844.81908099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2694178E-02 (-0.3574474E-03)
number of electron 560.0000059 magnetization
augmentation part 41.6943768 magnetization
Broyden mixing:
rms(total) = 0.14610E-01 rms(broyden)= 0.14603E-01
rms(prec ) = 0.16270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
3.9277 2.7199 2.4280 0.6687 1.1345 1.1345 1.1074 1.1074 1.0325 0.7675
0.7675 0.2811 0.5784 0.5784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78045.28868857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53879933
PAW double counting = 81922.51089913 -81525.99174085
entropy T*S EENTRO = 0.02687308
eigenvalues EBANDS = -5213.01420003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81255878 eV
energy without entropy = -844.83943185 energy(sigma->0) = -844.82151647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1314164E-02 (-0.3742914E-04)
number of electron 560.0000059 magnetization
augmentation part 41.6947214 magnetization
Broyden mixing:
rms(total) = 0.13743E-01 rms(broyden)= 0.13742E-01
rms(prec ) = 0.15425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
4.5725 2.7194 2.4496 0.6691 1.3548 1.3548 0.9264 0.9264 1.1082 1.0173
1.0173 0.7462 0.7462 0.6623 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78046.82008799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53599595
PAW double counting = 81922.50004859 -81525.98209980
entropy T*S EENTRO = 0.02634442
eigenvalues EBANDS = -5211.47957324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81387294 eV
energy without entropy = -844.84021736 energy(sigma->0) = -844.82265442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.2539056E-02 (-0.4464194E-04)
number of electron 560.0000059 magnetization
augmentation part 41.6953216 magnetization
Broyden mixing:
rms(total) = 0.13744E-01 rms(broyden)= 0.13742E-01
rms(prec ) = 0.15673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
4.8308 2.7073 2.4939 0.6692 1.4508 1.4508 1.0282 1.0282 1.0728 1.0728
0.9185 0.7745 0.7745 0.2811 0.5907 0.5907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78049.88755781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53510720
PAW double counting = 81917.81485452 -81521.29859087
entropy T*S EENTRO = 0.02554576
eigenvalues EBANDS = -5208.41126994
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81641200 eV
energy without entropy = -844.84195775 energy(sigma->0) = -844.82492725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1270567E-02 (-0.6287151E-04)
number of electron 560.0000059 magnetization
augmentation part 41.6953144 magnetization
Broyden mixing:
rms(total) = 0.15072E-01 rms(broyden)= 0.15071E-01
rms(prec ) = 0.17444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
4.8411 2.7143 2.4957 0.6692 1.4478 1.4478 1.0294 1.0294 1.0735 1.0735
0.9223 0.7728 0.7728 0.2811 0.5790 0.5790 0.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78050.74684675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53596307
PAW double counting = 81916.15186870 -81519.63695300
entropy T*S EENTRO = 0.02523816
eigenvalues EBANDS = -5207.55245188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81768256 eV
energy without entropy = -844.84292073 energy(sigma->0) = -844.82609528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4656853E-03 (-0.7159651E-04)
number of electron 560.0000059 magnetization
augmentation part 41.6952858 magnetization
Broyden mixing:
rms(total) = 0.16968E-01 rms(broyden)= 0.16968E-01
rms(prec ) = 0.19526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
4.7297 2.7969 2.4531 1.7333 0.6654 0.6591 1.0259 1.0259 1.1905 1.1905
0.9690 0.9690 0.7559 0.7559 0.2811 0.5987 0.5987 0.5156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78050.93085409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53618620
PAW double counting = 81915.69273770 -81519.17827367
entropy T*S EENTRO = 0.02516106
eigenvalues EBANDS = -5207.36860457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81814825 eV
energy without entropy = -844.84330931 energy(sigma->0) = -844.82653527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1549643E-03 (-0.1256191E-04)
number of electron 560.0000058 magnetization
augmentation part 41.6952054 magnetization
Broyden mixing:
rms(total) = 0.16753E-01 rms(broyden)= 0.16753E-01
rms(prec ) = 0.19123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
4.7674 2.7935 2.4511 1.7631 1.0017 0.6694 1.1837 1.1837 1.0267 1.0267
0.9562 0.9562 0.7578 0.7578 0.6132 0.5996 0.5996 0.2811 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78050.96127774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53590312
PAW double counting = 81912.69308100 -81516.18031527
entropy T*S EENTRO = 0.02522086
eigenvalues EBANDS = -5207.33610438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81799329 eV
energy without entropy = -844.84321414 energy(sigma->0) = -844.82640024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4047
total energy-change (2. order) : 0.1078373E-02 (-0.2543139E-04)
number of electron 560.0000058 magnetization
augmentation part 41.6951697 magnetization
Broyden mixing:
rms(total) = 0.15013E-01 rms(broyden)= 0.15010E-01
rms(prec ) = 0.16819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
5.3716 3.8007 2.5648 2.5648 2.1651 0.6694 1.0991 1.0991 0.8979 0.8979
1.1048 1.1048 1.0186 0.8476 0.8476 0.7896 0.7143 0.7143 0.2811 0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78050.61822680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53506615
PAW double counting = 81910.38876048 -81513.87732145
entropy T*S EENTRO = 0.02568829
eigenvalues EBANDS = -5207.67638072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81691491 eV
energy without entropy = -844.84260321 energy(sigma->0) = -844.82547768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.1578987E-02 (-0.1529973E-03)
number of electron 560.0000058 magnetization
augmentation part 41.6950109 magnetization
Broyden mixing:
rms(total) = 0.13551E-01 rms(broyden)= 0.13541E-01
rms(prec ) = 0.14623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
5.5945 4.5118 2.7158 2.4797 2.0888 0.6693 0.9598 0.9598 1.1425 1.1425
1.0910 1.0910 1.0349 0.8971 0.8971 0.7447 0.7447 0.7230 0.7230 0.2811
0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78049.98818377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53463312
PAW double counting = 81910.36967021 -81513.85911077
entropy T*S EENTRO = 0.02903106
eigenvalues EBANDS = -5208.30687491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81533593 eV
energy without entropy = -844.84436698 energy(sigma->0) = -844.82501295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.4476661E-03 (-0.3118626E-03)
number of electron 560.0000058 magnetization
augmentation part 41.6951288 magnetization
Broyden mixing:
rms(total) = 0.12845E-01 rms(broyden)= 0.12830E-01
rms(prec ) = 0.13965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
5.6110 4.6126 2.7096 2.4464 2.0727 0.6693 0.9409 0.9409 1.1730 1.1730
1.0950 1.0950 1.0382 0.8827 0.8827 0.7425 0.7425 0.7280 0.6804 0.2811
0.3459 0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78049.68332076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53352432
PAW double counting = 81915.36894571 -81518.85679520
entropy T*S EENTRO = 0.03380638
eigenvalues EBANDS = -5208.61654783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81488826 eV
energy without entropy = -844.84869464 energy(sigma->0) = -844.82615705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5520210E-04 (-0.1951881E-03)
number of electron 560.0000058 magnetization
augmentation part 41.6949660 magnetization
Broyden mixing:
rms(total) = 0.10045E-01 rms(broyden)= 0.10039E-01
rms(prec ) = 0.11392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3675
5.6304 4.5504 2.7084 2.4343 2.1196 0.6693 0.9382 0.9382 1.1767 1.1767
1.0893 1.0893 1.0341 0.8868 0.8868 0.7416 0.7416 0.7358 0.6633 0.2811
0.3943 0.3943 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78049.56897414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53377592
PAW double counting = 81914.52897190 -81518.01651220
entropy T*S EENTRO = 0.03503098
eigenvalues EBANDS = -5208.73273505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81494346 eV
energy without entropy = -844.84997444 energy(sigma->0) = -844.82662045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1249847E-03 (-0.8189906E-05)
number of electron 560.0000058 magnetization
augmentation part 41.6949368 magnetization
Broyden mixing:
rms(total) = 0.87084E-02 rms(broyden)= 0.87080E-02
rms(prec ) = 0.99614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
5.6148 4.6237 2.6874 2.4247 2.1693 0.6693 1.1743 1.1743 0.9392 0.9392
1.0903 1.0903 1.0357 0.8815 0.8815 0.7354 0.7354 0.7526 0.2811 0.6077
0.5422 0.3902 0.3817 0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78049.66660702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53394393
PAW double counting = 81913.80011757 -81517.28791420
entropy T*S EENTRO = 0.03416529
eigenvalues EBANDS = -5208.63427315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81506845 eV
energy without entropy = -844.84923373 energy(sigma->0) = -844.82645688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.1108104E-03 ( 0.2060158E-06)
number of electron 560.0000058 magnetization
augmentation part 41.6949416 magnetization
Broyden mixing:
rms(total) = 0.96317E-02 rms(broyden)= 0.96306E-02
rms(prec ) = 0.11114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
5.6143 3.8419 2.6831 1.4180 2.3338 2.3338 0.6693 0.9641 0.9641 1.1686
1.1686 1.0886 1.0886 1.0321 0.8989 0.8989 0.7459 0.7459 0.6683 0.6586
0.6586 0.2811 0.5606 0.5606 0.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78049.61119930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53388676
PAW double counting = 81912.29783025 -81515.78543316
entropy T*S EENTRO = 0.03533160
eigenvalues EBANDS = -5208.69087292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81495764 eV
energy without entropy = -844.85028923 energy(sigma->0) = -844.82673484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1208518E-03 ( 0.5854719E-06)
number of electron 560.0000058 magnetization
augmentation part 41.6949528 magnetization
Broyden mixing:
rms(total) = 0.87267E-02 rms(broyden)= 0.87259E-02
rms(prec ) = 0.10001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
6.0291 2.6947 2.6947 2.8453 2.4904 1.9531 1.9531 0.6693 0.9342 0.9342
1.0406 1.0406 1.0570 1.0570 1.1356 1.1356 0.9231 0.7975 0.7975 0.7562
0.7562 0.8107 0.7008 0.7008 0.2811 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78049.68672487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53402777
PAW double counting = 81912.59518589 -81516.08274520
entropy T*S EENTRO = 0.03428130
eigenvalues EBANDS = -5208.61460250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81507849 eV
energy without entropy = -844.84935978 energy(sigma->0) = -844.82650559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.5609507E-03 (-0.6378884E-05)
number of electron 560.0000058 magnetization
augmentation part 41.6948575 magnetization
Broyden mixing:
rms(total) = 0.66013E-02 rms(broyden)= 0.65952E-02
rms(prec ) = 0.76839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4511
6.7481 2.9156 2.9156 2.9159 2.4250 2.4250 0.6693 1.8414 1.0019 1.0019
1.2054 1.2054 0.8892 0.8892 1.1992 1.0741 1.0741 0.8005 0.8005 0.2811
0.7536 0.7536 0.7926 0.7926 0.7139 0.7139 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78050.02872357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53480039
PAW double counting = 81912.55991811 -81516.04588152
entropy T*S EENTRO = 0.03250706
eigenvalues EBANDS = -5208.27375904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81563944 eV
energy without entropy = -844.84814650 energy(sigma->0) = -844.82647513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) :-0.8045775E-03 ( 0.2422220E-04)
number of electron 560.0000058 magnetization
augmentation part 41.6946486 magnetization
Broyden mixing:
rms(total) = 0.49250E-02 rms(broyden)= 0.48931E-02
rms(prec ) = 0.56666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
7.2645 2.9233 2.9233 3.0820 2.3760 2.2986 2.2986 0.6693 1.0295 1.0295
1.2889 1.2889 0.8228 0.8228 1.0586 1.0586 0.2811 0.8627 0.8627 0.8774
0.8774 0.8274 0.8274 0.7006 0.7006 0.7148 0.7148 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78050.76924037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53671877
PAW double counting = 81910.61328481 -81514.09994097
entropy T*S EENTRO = 0.02815735
eigenvalues EBANDS = -5207.53092273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81644402 eV
energy without entropy = -844.84460137 energy(sigma->0) = -844.82582980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.8953136E-03 (-0.1084054E-03)
number of electron 560.0000058 magnetization
augmentation part 41.6944502 magnetization
Broyden mixing:
rms(total) = 0.68801E-02 rms(broyden)= 0.68709E-02
rms(prec ) = 0.83370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
7.2701 2.9316 2.9316 3.0912 2.4364 2.4364 2.0388 0.6693 1.0470 1.0470
1.3021 1.3021 0.7855 0.7855 1.0577 1.0577 0.8669 0.8669 0.8939 0.8939
0.8000 0.8000 0.7071 0.7071 0.6943 0.6943 0.2811 0.3819 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78051.35183499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53692306
PAW double counting = 81912.56910113 -81516.05619787
entropy T*S EENTRO = 0.02615371
eigenvalues EBANDS = -5206.94698351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81733933 eV
energy without entropy = -844.84349304 energy(sigma->0) = -844.82605723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3569910E-03 (-0.1809239E-03)
number of electron 560.0000058 magnetization
augmentation part 41.6946281 magnetization
Broyden mixing:
rms(total) = 0.10067E-01 rms(broyden)= 0.10065E-01
rms(prec ) = 0.11697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
7.3288 2.9371 2.9371 3.0341 2.4215 2.4215 1.9728 0.6693 1.3090 1.3090
1.0208 1.0208 0.8242 0.8242 1.0636 1.0636 0.8794 0.8794 0.7180 0.7180
0.8615 0.8615 0.8007 0.8007 0.6964 0.6964 0.2811 0.3819 0.2196 0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78051.45232649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53680797
PAW double counting = 81912.93369315 -81516.42074734
entropy T*S EENTRO = 0.02597303
eigenvalues EBANDS = -5206.84659577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81769632 eV
energy without entropy = -844.84366935 energy(sigma->0) = -844.82635400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1066700E-04 (-0.1186746E-04)
number of electron 560.0000058 magnetization
augmentation part 41.6946482 magnetization
Broyden mixing:
rms(total) = 0.10594E-01 rms(broyden)= 0.10594E-01
rms(prec ) = 0.12172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
7.3455 2.9463 2.9463 3.0288 2.4052 2.4052 1.9564 0.6693 1.2945 1.2945
1.0230 1.0230 0.8342 0.8342 1.0636 1.0636 0.8741 0.8741 0.8664 0.8664
0.8089 0.8089 0.6981 0.6981 0.7051 0.7051 0.2811 0.3819 0.2444 0.2444
0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78051.46254114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53694861
PAW double counting = 81913.25817105 -81516.74530424
entropy T*S EENTRO = 0.02598617
eigenvalues EBANDS = -5206.83644523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81768565 eV
energy without entropy = -844.84367182 energy(sigma->0) = -844.82634771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.1188875E-04 (-0.1833870E-06)
number of electron 560.0000058 magnetization
augmentation part 41.6946534 magnetization
Broyden mixing:
rms(total) = 0.10546E-01 rms(broyden)= 0.10546E-01
rms(prec ) = 0.12123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
7.3732 2.9753 2.9753 3.0934 2.4574 2.4223 0.6693 1.7256 1.3300 1.3300
1.0236 1.0236 0.7959 0.7959 1.0637 1.0637 0.8569 0.8569 0.7508 0.7508
0.8859 0.8859 0.8063 0.8063 0.7024 0.7024 0.2811 0.4526 0.4526 0.3819
0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78051.46112836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53693982
PAW double counting = 81913.34484850 -81516.83199194
entropy T*S EENTRO = 0.02599388
eigenvalues EBANDS = -5206.83783480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81767377 eV
energy without entropy = -844.84366764 energy(sigma->0) = -844.82633839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2138536E-04 (-0.6625654E-06)
number of electron 560.0000058 magnetization
augmentation part 41.6946863 magnetization
Broyden mixing:
rms(total) = 0.10066E-01 rms(broyden)= 0.10066E-01
rms(prec ) = 0.11699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
7.4608 3.0466 3.0466 3.1104 2.4875 2.3113 1.9124 0.6693 0.9167 0.9167
1.3367 1.3367 0.9912 0.9912 1.0565 1.0565 0.7278 0.7278 0.9644 0.9644
0.7490 0.7490 0.8375 0.8375 0.8127 0.8127 0.7049 0.7049 0.2811 0.5213
0.5213 0.3841 0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78051.50654428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53695644
PAW double counting = 81914.40758898 -81517.89465741
entropy T*S EENTRO = 0.02596250
eigenvalues EBANDS = -5206.79250052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81769515 eV
energy without entropy = -844.84365765 energy(sigma->0) = -844.82634932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4173
total energy-change (2. order) :-0.1294301E-02 (-0.3321825E-04)
number of electron 560.0000058 magnetization
augmentation part 41.6946902 magnetization
Broyden mixing:
rms(total) = 0.10615E-01 rms(broyden)= 0.10612E-01
rms(prec ) = 0.13213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
7.5134 3.0236 3.0236 3.1414 2.4835 2.3767 2.3767 0.6693 1.1693 1.1693
1.0235 1.0235 1.2161 1.2161 0.8118 0.8118 0.9505 0.9505 1.0088 1.0088
0.9267 0.9267 0.7906 0.7906 0.7048 0.7048 0.6572 0.6572 0.2811 0.5123
0.5123 0.3820 0.4101 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78052.07076755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53851425
PAW double counting = 81922.39388249 -81525.88054766
entropy T*S EENTRO = 0.02529760
eigenvalues EBANDS = -5206.23086772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81898945 eV
energy without entropy = -844.84428705 energy(sigma->0) = -844.82742198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) :-0.1239197E-02 (-0.6417300E-04)
number of electron 560.0000058 magnetization
augmentation part 41.6946272 magnetization
Broyden mixing:
rms(total) = 0.12775E-01 rms(broyden)= 0.12773E-01
rms(prec ) = 0.16125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
7.5798 2.9336 2.9336 3.3160 2.5984 2.4311 0.6693 1.7201 0.7390 1.0314
1.0314 1.0136 1.0136 1.1496 1.1496 1.2836 0.8655 0.8655 1.0819 1.0819
0.6327 0.6327 0.9596 0.9596 0.7670 0.7670 0.8164 0.6940 0.6940 0.2811
0.5899 0.5899 0.5124 0.5124 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78052.43294502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53944812
PAW double counting = 81924.77088311 -81528.25759809
entropy T*S EENTRO = 0.02503944
eigenvalues EBANDS = -5205.87055536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.82022865 eV
energy without entropy = -844.84526809 energy(sigma->0) = -844.82857513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.9781759E-03 (-0.3517359E-04)
number of electron 560.0000058 magnetization
augmentation part 41.6946598 magnetization
Broyden mixing:
rms(total) = 0.12303E-01 rms(broyden)= 0.12302E-01
rms(prec ) = 0.15100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
7.6114 2.7756 2.7756 3.3917 2.6486 2.4860 1.3788 0.6693 1.4812 1.4812
1.0188 1.0188 1.1928 1.1928 1.1332 1.1332 0.9921 0.9921 0.9007 0.9007
0.6456 0.6456 0.8942 0.8942 0.8299 0.7448 0.7448 0.7116 0.6716 0.6716
0.2811 0.5669 0.5669 0.3821 0.4544 0.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78052.14942378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53921081
PAW double counting = 81923.96885510 -81527.45546424
entropy T*S EENTRO = 0.02523276
eigenvalues EBANDS = -5206.15316025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81925047 eV
energy without entropy = -844.84448323 energy(sigma->0) = -844.82766139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.9873594E-03 (-0.2869606E-04)
number of electron 560.0000058 magnetization
augmentation part 41.6947787 magnetization
Broyden mixing:
rms(total) = 0.10503E-01 rms(broyden)= 0.10502E-01
rms(prec ) = 0.12729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
7.7027 3.5878 3.5742 2.1086 2.1086 2.6811 2.4700 0.6693 1.4592 1.4116
1.4116 1.0546 1.0546 1.1707 1.1707 1.0422 1.0422 1.0569 1.0569 0.8346
0.8346 0.6261 0.6261 0.8114 0.8114 0.7722 0.7722 0.7044 0.7044 0.6969
0.6969 0.2811 0.4708 0.4708 0.3821 0.4518 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78051.80635275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53852487
PAW double counting = 81923.50734717 -81526.99365673
entropy T*S EENTRO = 0.02557761
eigenvalues EBANDS = -5206.49520241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81826311 eV
energy without entropy = -844.84384072 energy(sigma->0) = -844.82678898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4119
total energy-change (2. order) : 0.1044618E-02 (-0.5085087E-04)
number of electron 560.0000058 magnetization
augmentation part 41.6947647 magnetization
Broyden mixing:
rms(total) = 0.91176E-02 rms(broyden)= 0.91149E-02
rms(prec ) = 0.10568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
7.7699 4.7086 3.8513 2.0063 2.0063 2.6038 2.4065 0.6693 1.7669 1.1499
1.1499 1.2161 1.2161 1.4167 1.4167 0.8397 0.8397 1.0229 1.0229 1.1574
0.6303 0.6303 1.0515 0.7625 0.7625 0.8007 0.8007 0.7501 0.7501 0.7674
0.6915 0.6915 0.2811 0.5190 0.5190 0.3821 0.4099 0.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78051.29535217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53838085
PAW double counting = 81922.54961326 -81526.03558607
entropy T*S EENTRO = 0.02649015
eigenvalues EBANDS = -5207.00626366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81721850 eV
energy without entropy = -844.84370864 energy(sigma->0) = -844.82604855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4092
total energy-change (2. order) : 0.6981652E-03 (-0.7613606E-04)
number of electron 560.0000058 magnetization
augmentation part 41.6946578 magnetization
Broyden mixing:
rms(total) = 0.85982E-02 rms(broyden)= 0.85939E-02
rms(prec ) = 0.95599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
7.7639 5.0972 3.8961 1.9836 1.9836 2.4517 2.4517 2.1481 0.6693 1.1746
1.1746 1.2907 1.2907 1.3456 1.3456 1.2486 0.8519 0.8519 0.9966 0.9966
1.0419 0.6364 0.6364 0.7688 0.7688 0.7838 0.7838 0.7530 0.7445 0.7445
0.6795 0.6795 0.2811 0.5870 0.5255 0.5255 0.3821 0.4235 0.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78050.78346520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53816453
PAW double counting = 81923.07603314 -81526.56161649
entropy T*S EENTRO = 0.02840038
eigenvalues EBANDS = -5207.51953584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81652033 eV
energy without entropy = -844.84492071 energy(sigma->0) = -844.82598713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1891828E-03 (-0.1056765E-03)
number of electron 560.0000058 magnetization
augmentation part 41.6946463 magnetization
Broyden mixing:
rms(total) = 0.73812E-02 rms(broyden)= 0.73780E-02
rms(prec ) = 0.82095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
7.7619 5.0993 3.8971 1.9836 1.9836 2.4562 2.4562 2.1200 0.6693 1.1734
1.1734 1.2937 1.2937 1.3465 1.3465 1.2563 0.8507 0.8507 0.9955 0.9955
1.0439 0.6365 0.6365 0.7668 0.7668 0.7844 0.7844 0.7537 0.7431 0.7431
0.6781 0.6781 0.2811 0.5260 0.5260 0.5756 0.0274 0.3821 0.4237 0.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78050.55810418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53793085
PAW double counting = 81924.36760233 -81527.85289480
entropy T*S EENTRO = 0.02987611
eigenvalues EBANDS = -5207.74624060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81633115 eV
energy without entropy = -844.84620726 energy(sigma->0) = -844.82628985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4571273E-04 (-0.4871103E-04)
number of electron 560.0000058 magnetization
augmentation part 41.6945675 magnetization
Broyden mixing:
rms(total) = 0.55358E-02 rms(broyden)= 0.55344E-02
rms(prec ) = 0.64430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
7.7647 5.1008 3.8845 1.9833 1.9833 2.5345 2.3848 2.0238 0.6693 1.5319
1.1691 1.1691 1.2894 1.2894 1.2406 1.2406 0.8499 0.8499 0.9950 0.9950
1.0457 0.6360 0.6360 0.7692 0.7692 0.7889 0.7889 0.7506 0.7359 0.7359
0.6912 0.6912 0.0991 0.2811 0.5834 0.5248 0.5248 0.0614 0.3821 0.4234
0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78050.55806180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53794973
PAW double counting = 81924.40080953 -81527.88611069
entropy T*S EENTRO = 0.02988220
eigenvalues EBANDS = -5207.74634497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81637686 eV
energy without entropy = -844.84625906 energy(sigma->0) = -844.82633759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8657880E-06 (-0.5336314E-06)
number of electron 560.0000058 magnetization
augmentation part 41.6945675 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46058.68832814
-Hartree energ DENC = -78050.55825876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53795709
PAW double counting = 81924.39235552 -81527.87765612
entropy T*S EENTRO = 0.02988273
eigenvalues EBANDS = -5207.74615733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81637773 eV
energy without entropy = -844.84626045 energy(sigma->0) = -844.82633864
--------------------------------------------------------------------------------------------------------
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 -90.1566 2 -90.2137 3 -89.9644 4 -89.9794 5 -89.8657
6 -90.1927 7 -90.1536 8 -90.0578 9 -90.1634 10 -89.9608
11 -89.9581 12 -90.2606 13 -90.1827 14 -90.0758 15 -90.3148
16 -90.1947 17 -90.9713 18 -89.9937 19 -90.2077 20 -90.1635
21 -90.2452 22 -90.1140 23 -90.0953 24 -90.4578 25 -89.9773
26 -90.4074 27 -90.1614 28 -91.0506 29 -90.5989 30 -90.4427
31 -90.9151 32 -75.4974 33 -76.1364 34 -76.0926 35 -75.6535
36 -76.5106 37 -75.9301 38 -76.0894 39 -75.6657 40 -76.0607
41 -76.0249 42 -76.0671 43 -75.4222 44 -76.0740 45 -76.0855
46 -76.0817 47 -76.4971 48 -75.5211 49 -75.8233 50 -76.0494
51 -75.8817 52 -76.4905 53 -76.0707 54 -76.1029 55 -75.9555
56 -76.0521 57 -76.1401 58 -76.0510 59 -76.1547 60 -76.0113
61 -75.9763 62 -76.3100 63 -75.5267 64 -76.3355 65 -76.0793
66 -76.6974 67 -76.5595 68 -76.2689 69 -76.0577 70 -76.3842
71 -76.0709 72 -76.1516 73 -76.0533 74 -76.3591 75 -76.1555
76 -76.4954 77 -76.1786 78 -76.0734 79 -75.5507 80 -75.9547
81 -76.0422 82 -76.3194 83 -76.5536 84 -76.0947 85 -76.1000
86 -76.7355 87 -76.0535 88 -76.3700 89 -76.0405 90 -76.3010
91 -76.0719 92 -76.0468 93 -76.0889 94 -76.3331 95 -76.2087
96 -76.1925 97 -76.0981 98 -76.1770 99 -75.8006 100 -75.6676
101 -75.9384 102 -38.9830 103 -40.7315 104 -39.0203 105 -40.7032
106 -38.9949 107 -40.7713 108 -39.0273 109 -40.7677 110 -40.1517
111 -40.0710 112 -40.3843 113 -40.0533 114 -39.8867 115 -39.9113
116 -41.1603 117 -39.2133
E-fermi : -2.0321 XC(G=0): -6.1380 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1739 2.00000
2 -21.7457 2.00000
3 -21.5865 2.00000
4 -21.5482 2.00000
5 -21.4962 2.00000
6 -21.4224 2.00000
7 -21.4036 2.00000
8 -21.3764 2.00000
9 -21.3634 2.00000
10 -21.3564 2.00000
11 -21.3538 2.00000
12 -21.2736 2.00000
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14 -21.1539 2.00000
15 -21.0613 2.00000
16 -20.9537 2.00000
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20 -20.8569 2.00000
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23 -20.7802 2.00000
24 -20.7011 2.00000
25 -20.5550 2.00000
26 -20.4809 2.00000
27 -20.4432 2.00000
28 -20.3936 2.00000
29 -20.3797 2.00000
30 -20.3648 2.00000
31 -20.3582 2.00000
32 -20.3472 2.00000
33 -20.3312 2.00000
34 -20.2034 2.00000
35 -20.1679 2.00000
36 -20.1334 2.00000
37 -20.1044 2.00000
38 -20.0797 2.00000
39 -20.0550 2.00000
40 -20.0246 2.00000
41 -19.9720 2.00000
42 -19.9432 2.00000
43 -19.9157 2.00000
44 -19.8852 2.00000
45 -19.8598 2.00000
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47 -19.8234 2.00000
48 -19.8064 2.00000
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50 -19.7775 2.00000
51 -19.7705 2.00000
52 -19.7679 2.00000
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55 -19.7340 2.00000
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91 -9.5920 2.00000
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93 -9.2822 2.00000
94 -8.9646 2.00000
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97 -8.8519 2.00000
98 -8.7852 2.00000
99 -8.7393 2.00000
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101 -8.6291 2.00000
102 -8.5802 2.00000
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106 -8.2367 2.00000
107 -8.1424 2.00000
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110 -8.0570 2.00000
111 -8.0357 2.00000
112 -8.0079 2.00000
113 -7.9685 2.00000
114 -7.9344 2.00000
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118 -7.8442 2.00000
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122 -7.7049 2.00000
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139 -6.9273 2.00000
140 -6.8408 2.00000
141 -6.6944 2.00000
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145 -5.7261 2.00000
146 -5.7096 2.00000
147 -5.6447 2.00000
148 -5.5784 2.00000
149 -5.5117 2.00000
150 -5.4820 2.00000
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154 -5.3939 2.00000
155 -5.3830 2.00000
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157 -5.3255 2.00000
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159 -5.2741 2.00000
160 -5.2500 2.00000
161 -5.2094 2.00000
162 -5.1911 2.00000
163 -5.1737 2.00000
164 -5.1698 2.00000
165 -5.1438 2.00000
166 -5.0613 2.00000
167 -5.0565 2.00000
168 -5.0143 2.00000
169 -4.9826 2.00000
170 -4.9649 2.00000
171 -4.9401 2.00000
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173 -4.8951 2.00000
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177 -4.7960 2.00000
178 -4.7725 2.00000
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180 -4.7264 2.00000
181 -4.6916 2.00000
182 -4.6766 2.00000
183 -4.6564 2.00000
184 -4.6395 2.00000
185 -4.6027 2.00000
186 -4.5979 2.00000
187 -4.5933 2.00000
188 -4.5715 2.00000
189 -4.5553 2.00000
190 -4.5072 2.00000
191 -4.4881 2.00000
192 -4.4787 2.00000
193 -4.4556 2.00000
194 -4.4183 2.00000
195 -4.3968 2.00000
196 -4.3741 2.00000
197 -4.3659 2.00000
198 -4.3212 2.00000
199 -4.2889 2.00000
200 -4.2677 2.00000
201 -4.2386 2.00000
202 -4.2135 2.00000
203 -4.2016 2.00000
204 -4.1921 2.00000
205 -4.1738 2.00000
206 -4.1714 2.00000
207 -4.1381 2.00000
208 -4.1106 2.00000
209 -4.0864 2.00000
210 -4.0563 2.00000
211 -4.0545 2.00000
212 -4.0153 2.00000
213 -3.9657 2.00000
214 -3.9469 2.00000
215 -3.9326 2.00000
216 -3.8986 2.00000
217 -3.8944 2.00000
218 -3.8614 2.00000
219 -3.8400 2.00000
220 -3.8285 2.00000
221 -3.7926 2.00000
222 -3.7598 2.00000
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224 -3.7016 2.00000
225 -3.6815 2.00000
226 -3.6634 2.00000
227 -3.6351 2.00000
228 -3.6318 2.00000
229 -3.6076 2.00000
230 -3.5960 2.00000
231 -3.5799 2.00000
232 -3.5392 2.00000
233 -3.5158 2.00000
234 -3.4875 2.00000
235 -3.4746 2.00000
236 -3.4584 2.00000
237 -3.4396 2.00000
238 -3.4378 2.00000
239 -3.4275 2.00000
240 -3.3835 2.00000
241 -3.3481 2.00000
242 -3.3442 2.00000
243 -3.3340 2.00000
244 -3.2879 2.00000
245 -3.2526 2.00000
246 -3.2334 2.00000
247 -3.2130 2.00000
248 -3.1969 2.00000
249 -3.1716 2.00000
250 -3.1472 2.00000
251 -3.1219 2.00000
252 -3.1151 2.00000
253 -3.0865 2.00000
254 -3.0733 2.00000
255 -3.0494 2.00000
256 -3.0296 2.00000
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soft charge-density along one line, 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 57567.07780 57479.03325-68987.61123 -36.22119 358.30233 -80.34504
Hartree 67615.03819 67271.11437-56836.05475 13.94966 390.73993 -54.11099
E(xc) -2610.39640 -2608.92524 -2609.85834 0.69298 -0.15744 -0.19242
Local ************************117932.64720 40.23900 -766.99345 109.60206
n-local -803.15931 -797.04972 -783.30143 -10.14699 -3.68115 -0.14764
augment 336.34291 332.28878 329.56421 0.18355 1.48748 1.64157
Kinetic 10539.23005 10474.87643 10428.12919 1.45331 21.77641 23.71920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7975618 -27.7305976 -42.8879668 10.1503148 1.4741103 0.1667543
in kB -14.9792700 -19.9727310 -30.8896994 7.3106794 1.0617156 0.1201034
external PRESSURE = -21.9472335 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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-----------------------------------------------------------------------------------------------
-.106E+03 -.775E+02 0.566E+02 -.576E-12 -.341E-12 0.600E-11 0.107E+03 0.776E+02 -.590E+02 0.111E-01 -.601E-01 0.249E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.012040 0.118363 0.194515
3.61639 1.20186 7.19583 -0.072250 -0.050157 0.030101
2.95252 0.85565 14.26596 0.002631 0.284344 -0.213843
0.95336 3.86737 3.50655 -0.013172 -0.027235 0.067336
0.88511 3.71588 10.83686 0.108432 0.452410 -0.305412
3.39957 3.60760 5.35624 -0.009654 0.008308 0.011281
3.35627 3.40337 12.59016 -0.308895 -0.481545 -0.270116
1.23036 6.14443 8.94875 -0.109043 -0.232975 0.311200
3.67381 6.07690 7.18436 -0.029732 -0.001801 0.136163
3.21048 5.78269 14.49150 -0.424395 -0.109790 -1.022622
1.08088 8.72505 3.43409 -0.005449 -0.000603 0.050867
0.83505 8.52989 10.86021 0.363742 -0.128302 0.039630
3.47900 8.48857 5.35309 -0.010261 -0.033778 0.017252
3.34586 8.17264 12.62610 0.031223 0.129063 0.240064
6.06295 1.68164 9.06016 0.019477 -0.040005 -0.118131
8.44711 0.95776 7.22042 0.087537 -0.013430 -0.010613
7.92181 1.18665 14.45086 -0.078424 0.109239 0.101210
5.78885 3.58967 3.47989 0.042435 -0.030157 0.079954
5.82152 4.13223 10.79981 -0.297945 0.813622 -0.128051
8.22723 3.38064 5.37634 0.026533 0.041273 0.008045
8.14426 3.44178 12.55563 0.111854 -0.038605 0.094992
6.13485 6.60862 9.02305 -0.060475 -0.070508 0.189086
8.50944 5.88563 7.14719 0.072613 0.033291 0.110747
7.92439 6.38733 15.26116 0.413278 0.149140 0.108807
5.86005 8.46696 3.45793 0.043257 0.006131 0.095965
5.72428 9.00627 10.85230 0.334777 -0.638332 0.645759
8.32562 8.27961 5.30484 0.006235 0.006596 -0.015904
8.17398 8.34108 12.76193 0.042068 -0.137786 0.217756
9.40429 3.77530 15.24489 -0.102143 0.031446 0.048108
5.28203 2.14758 15.25427 -0.055568 -0.107303 -0.236199
5.56178 5.02400 16.56198 -0.124811 0.026577 0.302695
0.67119 0.16173 2.42132 -0.004107 -0.008615 -0.009078
0.76780 0.29346 10.27278 -0.125796 0.000250 -0.100766
2.91128 2.35946 6.28834 0.003133 0.032341 -0.015217
2.94622 1.82686 12.93609 0.054194 0.043755 0.196772
1.47831 2.63152 2.52086 0.012285 0.028803 -0.024673
1.49556 2.70844 9.72226 -0.038711 -0.189937 -0.148952
4.04844 4.78404 6.27610 0.022406 -0.095962 -0.055218
3.48515 4.27806 13.95619 0.058921 0.074630 0.172331
4.50654 3.02370 4.31286 0.050078 -0.019346 -0.036393
4.34341 3.66693 11.26079 -0.415444 -0.596362 1.303749
2.14386 4.25717 4.55451 -0.061747 0.023626 -0.029012
1.90952 3.96211 12.04063 0.043528 0.037444 -0.054022
2.57870 0.69806 8.34730 0.050467 -0.009637 -0.071371
1.46854 0.70071 14.92985 -0.030311 -0.069604 -0.043931
0.11021 1.42344 7.87481 -0.066489 0.015625 -0.080548
8.73340 2.24922 15.42304 -0.045434 -0.000054 -0.009491
0.46855 5.08377 2.57039 -0.000226 0.000251 -0.007223
0.66453 5.14960 10.10374 -0.262345 0.190631 -0.490302
2.97805 7.24526 6.28421 -0.016431 0.072780 -0.055557
3.68246 6.70347 13.20832 0.153189 -0.049086 0.193174
1.58928 7.44464 2.49881 0.009732 -0.013629 -0.019091
1.37728 7.59736 9.65529 -0.028465 0.111055 0.004098
4.08337 9.68223 6.28579 0.021228 -0.054982 -0.028131
3.65144 9.19864 13.85557 0.014258 -0.171822 -0.094224
4.61780 7.90053 4.34818 0.035550 0.004055 -0.019831
4.25961 8.49336 11.33067 0.284273 0.030927 -0.261461
2.24916 9.12422 4.50229 -0.044806 0.024843 -0.021484
1.79921 8.42716 12.17474 -0.076383 -0.070753 -0.102255
2.67365 5.63953 8.39714 0.081330 0.027538 -0.114584
0.25361 6.27231 7.66067 -0.034403 0.063654 -0.120844
9.00206 5.25621 15.90793 -0.168383 -0.125413 -0.066816
5.41072 9.63904 2.44869 0.009135 -0.008617 -0.021198
5.58200 0.79556 10.34351 0.091652 -0.051110 0.204625
7.93904 1.91280 6.00913 -0.031611 0.047485 -0.009136
7.63953 1.95289 13.02532 -0.013906 0.022200 -0.003003
6.31234 2.32119 2.53686 -0.014829 0.014315 -0.022540
6.39338 3.17739 9.61049 0.085778 -0.071640 0.147318
8.53974 4.34863 6.64330 -0.016543 -0.109648 -0.082599
8.96671 4.17879 13.72761 -0.026656 0.011941 -0.057531
9.47558 3.22251 4.35528 0.075787 -0.023647 -0.046293
9.19630 3.19497 11.41241 1.122934 -0.317453 -1.817440
6.95325 3.96298 4.55802 -0.067937 0.016193 -0.033413
6.85677 4.24995 12.05386 -0.084996 0.054412 -0.062604
7.36775 0.96360 8.43014 -0.069684 0.018337 0.032946
6.49457 0.96862 15.25672 -0.023544 0.361460 0.119373
4.92637 1.82554 7.91693 0.050354 0.009677 0.036378
3.84036 1.44551 15.51716 -0.033332 0.046787 0.092393
5.37401 4.77851 2.47698 -0.006432 0.011986 -0.046473
5.70209 5.65574 10.26315 -0.172737 0.089275 -0.371276
8.02405 6.79255 5.89061 -0.036275 0.060846 -0.043117
8.12824 6.99423 13.72790 -0.061070 0.130876 -0.155552
6.35244 7.18407 2.51896 0.011681 0.006202 -0.024479
6.29235 8.10836 9.62738 -0.000372 0.100789 -0.087918
8.64195 9.21814 6.59683 0.005665 -0.053006 -0.031594
8.63736 9.53516 13.90637 -0.092275 -0.013830 0.012330
9.57290 8.14634 4.28435 0.086070 -0.021649 -0.032600
9.10077 8.08767 11.38626 -0.750282 0.326317 1.704823
7.05564 8.87635 4.48975 -0.083432 0.042283 -0.051827
6.73329 8.84026 12.16502 -0.047674 -0.001679 -0.046623
7.53745 6.07474 8.42896 -0.005222 -0.012754 -0.049703
6.47819 5.65890 15.34770 0.071640 0.267269 -0.195288
5.04257 6.65376 7.83014 -0.016017 0.019680 -0.089059
4.06102 5.84236 15.88684 0.771658 -0.240988 0.890116
5.41207 3.41112 16.25276 -0.362672 -0.271237 -0.137646
5.27706 2.62058 13.66844 0.035311 0.108624 -0.053128
8.08164 7.59029 16.36881 -0.033529 0.008785 0.040796
1.18130 3.56410 15.76700 0.025903 0.102432 0.023309
1.66798 6.29294 14.69857 0.298903 0.015960 0.290867
6.57129 4.82306 17.90486 -0.046622 0.500230 0.077556
4.32339 6.08279 18.13334 -1.677638 -0.978202 -3.339976
0.97890 1.10553 2.51757 0.000425 -0.024147 -0.005717
1.91994 2.91559 1.70414 0.005042 -0.016742 0.011395
0.90863 5.97807 2.57133 0.005257 -0.001009 0.000476
2.02044 7.69333 1.66475 -0.002798 -0.012088 0.026684
5.74587 0.83143 2.53578 0.003030 -0.018112 -0.020245
6.68857 2.58671 1.68167 0.001854 -0.012150 0.014592
5.74850 5.70069 2.54215 0.012838 0.009832 0.000165
6.74205 7.43679 1.66582 0.007408 -0.017920 0.022384
5.99099 2.22022 13.12079 -0.078244 -0.018170 0.100787
0.78847 0.14099 14.50082 0.057458 0.058547 0.041706
7.48808 8.35467 16.28054 0.017835 0.024409 0.002972
1.44782 2.62318 15.80413 0.008788 -0.063320 -0.024356
1.15103 5.98145 15.46342 0.020590 0.001502 0.083772
7.49890 5.13681 17.95512 -0.516405 0.050350 -0.381801
4.84697 5.98482 18.87604 1.897720 0.261924 2.435804
3.93827 6.31374 17.15801 0.101012 0.183693 0.360285
-----------------------------------------------------------------------------------
total drift: 0.069219 0.069938 0.058429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.8163777265 eV
energy without entropy= -844.8462604541 energy(sigma->0) = -844.82633864
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.983 0.499 2.112
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.604 0.921 0.467 1.993
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.972 0.494 2.090
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.624 0.989 0.519 2.132
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.470 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.941 0.465 2.024
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.980 0.518 2.116
28 0.600 0.892 0.433 1.925
29 0.623 0.955 0.472 2.050
30 0.622 0.961 0.482 2.065
31 0.593 0.851 0.404 1.847
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 4.228
35 1.236 2.969 0.006 4.211
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.005 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.215
42 1.234 2.992 0.005 4.231
43 1.236 3.002 0.006 4.245
44 1.235 2.991 0.006 4.232
45 1.239 2.969 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.200
48 1.239 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.987 0.006 4.229
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.993 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.944 0.006 4.191
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.234
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.241
76 1.241 2.942 0.006 4.190
77 1.231 3.005 0.005 4.241
78 1.242 2.973 0.007 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.967 0.004 4.200
83 1.238 2.973 0.010 4.221
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.947 0.005 4.186
87 1.229 3.010 0.004 4.243
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.983 0.006 4.229
93 1.231 3.007 0.005 4.242
94 1.237 2.956 0.005 4.198
95 1.229 2.992 0.005 4.226
96 1.244 2.981 0.010 4.236
97 1.244 2.954 0.011 4.208
98 1.245 2.959 0.011 4.215
99 1.244 2.958 0.010 4.212
100 1.241 2.940 0.009 4.190
101 1.222 3.003 0.008 4.233
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.149 0.006 0.000 0.155
116 0.164 0.008 0.001 0.172
117 0.111 0.006 0.000 0.117
--------------------------------------------------
tot 108.03 239.17 16.00 363.19
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1108.657
User time (sec): 850.852
System time (sec): 257.805
Elapsed time (sec): 1110.172
Maximum memory used (kb): 959184.
Average memory used (kb): N/A
Minor page faults: 401340
Major page faults: 0
Voluntary context switches: 34398