./iterations/neb0_image05_iter26_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 04:09:10
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 0.594 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 1.63 96 1.66 76 1.69
31 0.571 0.516 0.707- 92 1.64 95 1.65 100 1.68 94 1.85
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 0.667 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 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 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 0.580 0.655- 24 1.62 31 1.64
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.416 0.600 0.678- 10 1.64 31 1.85
95 0.556 0.350 0.694- 30 1.62 31 1.65
96 0.542 0.269 0.583- 110 0.99 30 1.66
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 0.675 0.495 0.764- 115 0.98 31 1.68
101 0.444 0.625 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 0.99
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
0.302937960 0.087761680 0.608919210
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.344425060 0.349288690 0.537415840
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.329350450 0.593550770 0.618578600
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343370880 0.838687240 0.538935330
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813067180 0.121754940 0.616807490
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835742480 0.353211810 0.535926390
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.813134260 0.655395320 0.651404590
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838826240 0.856038670 0.544724130
0.965086730 0.387418330 0.650731910
0.542128760 0.220464320 0.651183050
0.571391520 0.515522690 0.707119680
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302363020 0.187450700 0.552166550
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357633850 0.439079340 0.595718390
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195954040 0.406622210 0.513947570
0.264636230 0.071637870 0.356300840
0.150707870 0.071909850 0.637282790
0.011309780 0.146078830 0.336132900
0.896279580 0.230821050 0.658317700
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.377826240 0.687944680 0.563752310
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374727940 0.944013650 0.591430560
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184637300 0.864855430 0.519680360
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.924000740 0.539426510 0.679026430
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783987090 0.200387970 0.555982050
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920216430 0.428842980 0.585960640
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703657640 0.436134640 0.514508180
0.756106810 0.098888730 0.359836870
0.666580430 0.099153650 0.651201930
0.505562790 0.187344010 0.337930610
0.394051900 0.148292670 0.662341600
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834187740 0.717792960 0.585952670
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886407150 0.978546260 0.593586150
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690980520 0.907223990 0.519251280
0.773522520 0.623413830 0.359786520
0.664554500 0.580442000 0.655172940
0.517488120 0.682834440 0.334225970
0.416313400 0.600009490 0.678256670
0.555643610 0.350152600 0.693770120
0.541546980 0.268939480 0.583423390
0.829439270 0.778998640 0.698714500
0.121219910 0.365762980 0.673002420
0.171030870 0.645768820 0.627348840
0.674694210 0.494685350 0.764130540
0.443709970 0.624789740 0.773959950
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
0.614859010 0.227863150 0.560036410
0.080938230 0.014481990 0.618962050
0.768419090 0.857418310 0.694927140
0.148576730 0.269196110 0.674595120
0.118115430 0.613846610 0.660018260
0.769616850 0.526981330 0.766473080
0.497089180 0.613899060 0.805517970
0.404116220 0.647902380 0.732459030
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
0.30293796 0.08776168 0.60891921
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34442506 0.34928869 0.53741584
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32935045 0.59355077 0.61857860
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34337088 0.83868724 0.53893533
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81306718 0.12175494 0.61680749
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83574248 0.35321181 0.53592639
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81313426 0.65539532 0.65140459
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83882624 0.85603867 0.54472413
0.96508673 0.38741833 0.65073191
0.54212876 0.22046432 0.65118305
0.57139152 0.51552269 0.70711968
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30236302 0.18745070 0.55216655
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35763385 0.43907934 0.59571839
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19595404 0.40662221 0.51394757
0.26463623 0.07163787 0.35630084
0.15070787 0.07190985 0.63728279
0.01130978 0.14607883 0.33613290
0.89627958 0.23082105 0.65831770
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37782624 0.68794468 0.56375231
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37472794 0.94401365 0.59143056
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18463730 0.86485543 0.51968036
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92400074 0.53942651 0.67902643
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78398709 0.20038797 0.55598205
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92021643 0.42884298 0.58596064
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70365764 0.43613464 0.51450818
0.75610681 0.09888873 0.35983687
0.66658043 0.09915365 0.65120193
0.50556279 0.18734401 0.33793061
0.39405190 0.14829267 0.66234160
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83418774 0.71779296 0.58595267
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88640715 0.97854626 0.59358615
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69098052 0.90722399 0.51925128
0.77352252 0.62341383 0.35978652
0.66455450 0.58044200 0.65517294
0.51748812 0.68283444 0.33422597
0.41631340 0.60000949 0.67825667
0.55564361 0.35015260 0.69377012
0.54154698 0.26893948 0.58342339
0.82943927 0.77899864 0.69871450
0.12121991 0.36576298 0.67300242
0.17103087 0.64576882 0.62734884
0.67469421 0.49468535 0.76413054
0.44370997 0.62478974 0.77395995
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
0.61485901 0.22786315 0.56003641
0.08093823 0.01448199 0.61896205
0.76841909 0.85741831 0.69492714
0.14857673 0.26919611 0.67459512
0.11811543 0.61384661 0.66001826
0.76961685 0.52698133 0.76647308
0.49708918 0.61389906 0.80551797
0.40411622 0.64790238 0.73245903
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95192442 0.85517789 14.26556440
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.35618800 3.40358077 12.59040633
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.20929618 5.78374864 14.49186150
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34591573 8.17243685 12.62600445
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92278678 1.18641910 14.45036850
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14374216 3.44180890 12.55551197
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.92344043 6.38638172 15.26089829
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17379131 8.34151473 12.76162261
9.40411392 3.77512818 15.24513895
5.28267612 2.14827488 15.25570812
5.56782182 5.02341806 16.56617358
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94632202 1.82657961 12.93598124
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48489868 4.27852959 13.95629981
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90943887 3.96225693 12.04059921
2.57870011 0.69806233 8.34730206
1.46854571 0.70071259 14.93005727
0.11020612 1.42343886 7.87481402
8.73363504 2.24919417 15.42285641
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.68165979 6.70355310 13.20740872
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65146896 9.19877109 13.85584590
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79916494 8.42742806 12.17490518
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00375889 5.25634453 15.90801391
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63942108 1.95264450 13.02536955
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96688336 4.17878323 13.72769837
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85666521 4.24983550 12.05373300
7.36774671 0.96360343 8.43014304
6.49537302 0.96618489 15.25615043
4.92636561 1.82553998 7.91693019
3.83976781 1.44501123 15.51712706
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12859228 6.99440430 13.72751165
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63743492 9.53526789 13.90634637
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73313530 8.84028087 12.16485283
7.53745096 6.07474385 8.42896346
6.47563171 5.65601259 15.34918198
5.04256984 6.65375729 7.83013907
4.05669099 5.84668447 15.88998022
5.41436914 3.41199898 16.25342436
5.27700707 2.62063235 13.66825649
8.08232167 7.59081203 16.36925972
1.18120559 3.56411152 15.76688533
1.66657953 6.29257803 14.69732787
6.57443628 4.82037235 17.90180577
4.32365193 6.08815116 18.13208604
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
5.99138295 2.22037145 13.12035380
0.78868801 0.14111714 14.50084484
7.48772151 8.35495839 16.28053066
1.44777920 2.62313304 15.80419860
1.15095455 5.98151780 15.46269659
7.49939286 5.13507471 17.95668605
4.84379604 5.98202889 18.87141724
3.93783776 6.31336812 17.15981577
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 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) : 0.4235706E+04 (-0.2385940E+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 = 46055.07135841
-Hartree energ DENC = -76167.58971114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96941786
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01396831
eigenvalues EBANDS = -1924.81887590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.70607395 eV
energy without entropy = 4235.69210564 energy(sigma->0) = 4235.70141785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4660712E+04 (-0.4564897E+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 = 46055.07135841
-Hartree energ DENC = -76167.58971114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96941786
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01596879
eigenvalues EBANDS = -6585.53265362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.00570330 eV
energy without entropy = -425.02167208 energy(sigma->0) = -425.01102623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159960E+03 (-0.5136870E+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 = 46055.07135841
-Hartree energ DENC = -76167.58971114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96941786
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01632595
eigenvalues EBANDS = -7101.52899248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.00168500 eV
energy without entropy = -941.01801095 energy(sigma->0) = -941.00712698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241556E+02 (-0.1236795E+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 = 46055.07135841
-Hartree energ DENC = -76167.58971114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96941786
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01637580
eigenvalues EBANDS = -7113.94460488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.41724755 eV
energy without entropy = -953.43362335 energy(sigma->0) = -953.42270615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4089360E+00 (-0.4083712E+00)
number of electron 560.0000070 magnetization
augmentation part 51.9258504 magnetization
Broyden mixing:
rms(total) = 0.81033E+01 rms(broyden)= 0.80976E+01
rms(prec ) = 0.84161E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -76167.58971114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96941786
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01624620
eigenvalues EBANDS = -7114.35341126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.82618352 eV
energy without entropy = -953.84242972 energy(sigma->0) = -953.83159892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082076E+03 (-0.4709962E+02)
number of electron 560.0000063 magnetization
augmentation part 42.2662618 magnetization
Broyden mixing:
rms(total) = 0.37503E+01 rms(broyden)= 0.37479E+01
rms(prec ) = 0.37829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
1.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -77481.18427401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.80459140
PAW double counting = 45764.10615663 -45367.49592779
entropy T*S EENTRO = 0.01231989
eigenvalues EBANDS = -5752.65002620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61863069 eV
energy without entropy = -845.63095058 energy(sigma->0) = -845.62273732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4202807E+00 (-0.1449873E+01)
number of electron 560.0000064 magnetization
augmentation part 41.5854490 magnetization
Broyden mixing:
rms(total) = 0.14544E+01 rms(broyden)= 0.14541E+01
rms(prec ) = 0.14827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
1.2722 1.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -77695.11953093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.76005742
PAW double counting = 65200.75799403 -64803.82757444
entropy T*S EENTRO = 0.01181326
eigenvalues EBANDS = -5549.56963872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.19834998 eV
energy without entropy = -845.21016324 energy(sigma->0) = -845.20228773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3384219E+00 (-0.9574949E-01)
number of electron 560.0000064 magnetization
augmentation part 41.7968507 magnetization
Broyden mixing:
rms(total) = 0.59923E+00 rms(broyden)= 0.59922E+00
rms(prec ) = 0.61713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0853 1.0853 2.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -77799.27797483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.63904535
PAW double counting = 74997.99604349 -74601.12995007
entropy T*S EENTRO = 0.01570403
eigenvalues EBANDS = -5448.89132547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.85992809 eV
energy without entropy = -844.87563213 energy(sigma->0) = -844.86516277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.6750051E-01 (-0.4305080E-01)
number of electron 560.0000065 magnetization
augmentation part 41.7223145 magnetization
Broyden mixing:
rms(total) = 0.92532E-01 rms(broyden)= 0.92396E-01
rms(prec ) = 0.10796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
2.5160 1.2673 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -77935.35946913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55237780
PAW double counting = 82831.79586931 -82435.51534373
entropy T*S EENTRO = 0.03050441
eigenvalues EBANDS = -5318.08489565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.79242758 eV
energy without entropy = -844.82293199 energy(sigma->0) = -844.80259572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.6900016E-03 (-0.8452652E-02)
number of electron 560.0000061 magnetization
augmentation part 41.6846851 magnetization
Broyden mixing:
rms(total) = 0.11271E+00 rms(broyden)= 0.11223E+00
rms(prec ) = 0.12526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
2.5220 1.5169 1.0336 1.0336 0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -77962.35354107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01024913
PAW double counting = 82453.29886094 -82056.98610593
entropy T*S EENTRO = 0.04155784
eigenvalues EBANDS = -5291.59266790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.79311758 eV
energy without entropy = -844.83467542 energy(sigma->0) = -844.80697019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.1566419E-01 (-0.2235310E-02)
number of electron 560.0000065 magnetization
augmentation part 41.6887776 magnetization
Broyden mixing:
rms(total) = 0.50934E-01 rms(broyden)= 0.50405E-01
rms(prec ) = 0.63280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
2.5476 1.7396 1.0297 1.0297 0.5954 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -77970.59143744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14538326
PAW double counting = 82262.67795220 -81866.31867067
entropy T*S EENTRO = 0.04442094
eigenvalues EBANDS = -5283.52363108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.77745339 eV
energy without entropy = -844.82187433 energy(sigma->0) = -844.79226037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7923417E-02 (-0.7625241E-03)
number of electron 560.0000062 magnetization
augmentation part 41.6924000 magnetization
Broyden mixing:
rms(total) = 0.54076E-01 rms(broyden)= 0.53874E-01
rms(prec ) = 0.69775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
2.5398 1.7641 1.0310 1.0310 0.5805 0.5805 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -77982.98778570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24896522
PAW double counting = 82108.95488405 -81712.53978858
entropy T*S EENTRO = 0.06757456
eigenvalues EBANDS = -5271.30190893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76952998 eV
energy without entropy = -844.83710454 energy(sigma->0) = -844.79205483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6138453E-02 (-0.3902889E-03)
number of electron 560.0000062 magnetization
augmentation part 41.6920862 magnetization
Broyden mixing:
rms(total) = 0.55327E-01 rms(broyden)= 0.55279E-01
rms(prec ) = 0.74137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1182
2.5366 1.8001 1.0122 1.0122 0.8556 0.8556 0.5819 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -77984.05904817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25697116
PAW double counting = 82090.16309256 -81693.74364335
entropy T*S EENTRO = 0.07955376
eigenvalues EBANDS = -5270.24884689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76339152 eV
energy without entropy = -844.84294529 energy(sigma->0) = -844.78990945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) :-0.6971501E-02 (-0.1873543E-05)
number of electron 560.0000064 magnetization
augmentation part 41.6940857 magnetization
Broyden mixing:
rms(total) = 0.32897E-01 rms(broyden)= 0.32501E-01
rms(prec ) = 0.44878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
2.5611 2.2222 0.7621 1.0326 1.0326 0.9778 0.9778 0.5226 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -77988.06214772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28464021
PAW double counting = 82022.81422981 -81626.38621555
entropy T*S EENTRO = 0.04640913
eigenvalues EBANDS = -5266.25580830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.77036303 eV
energy without entropy = -844.81677216 energy(sigma->0) = -844.78583274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.2637451E-03 (-0.7890587E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6960371 magnetization
Broyden mixing:
rms(total) = 0.24866E-01 rms(broyden)= 0.24750E-01
rms(prec ) = 0.33006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
2.6030 2.3635 0.8185 1.0669 1.0669 0.8350 0.8350 0.8272 0.8272 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78002.32431625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38592548
PAW double counting = 81876.25970871 -81479.78585431
entropy T*S EENTRO = 0.03646713
eigenvalues EBANDS = -5252.13108694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.77062677 eV
energy without entropy = -844.80709390 energy(sigma->0) = -844.78278248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) :-0.7881715E-03 (-0.4399010E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6973011 magnetization
Broyden mixing:
rms(total) = 0.20891E-01 rms(broyden)= 0.20841E-01
rms(prec ) = 0.27450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
2.6141 2.4972 0.8312 1.1385 1.1385 1.0746 1.0746 0.9774 0.9774 0.6028
0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78011.05168651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43329379
PAW double counting = 81841.76622567 -81445.27290953
entropy T*S EENTRO = 0.02960306
eigenvalues EBANDS = -5243.46447082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.77141494 eV
energy without entropy = -844.80101800 energy(sigma->0) = -844.78128263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) :-0.2143834E-02 (-0.1752400E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6964545 magnetization
Broyden mixing:
rms(total) = 0.15094E-01 rms(broyden)= 0.15076E-01
rms(prec ) = 0.20360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
3.0357 2.4807 0.8359 1.4923 1.0011 1.0011 1.3158 1.1160 1.1160 0.9304
0.6326 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78021.67829548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48052038
PAW double counting = 81844.07454360 -81447.57089828
entropy T*S EENTRO = 0.02634055
eigenvalues EBANDS = -5232.89429896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.77355878 eV
energy without entropy = -844.79989933 energy(sigma->0) = -844.78233896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) :-0.6475919E-02 (-0.4946624E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6957165 magnetization
Broyden mixing:
rms(total) = 0.18227E-01 rms(broyden)= 0.18215E-01
rms(prec ) = 0.22085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
3.5163 2.5371 0.8377 1.7791 1.2017 1.2017 1.2811 1.0687 1.0687 0.9279
0.9279 0.6321 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78034.96992554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52841979
PAW double counting = 81875.56004955 -81479.04521337
entropy T*S EENTRO = 0.02519856
eigenvalues EBANDS = -5219.66709309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78003470 eV
energy without entropy = -844.80523326 energy(sigma->0) = -844.78843422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) :-0.8318647E-02 (-0.7451282E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6955244 magnetization
Broyden mixing:
rms(total) = 0.27456E-01 rms(broyden)= 0.27450E-01
rms(prec ) = 0.32185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
3.5648 2.5469 0.8382 1.6043 1.6043 1.1616 1.1616 1.0771 1.0771 0.8718
0.8718 0.6353 0.2880 0.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78042.75680199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54103321
PAW double counting = 81879.81976038 -81483.30405557
entropy T*S EENTRO = 0.02477027
eigenvalues EBANDS = -5211.90158903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78835334 eV
energy without entropy = -844.81312361 energy(sigma->0) = -844.79661010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4134277E-02 (-0.9372875E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6959701 magnetization
Broyden mixing:
rms(total) = 0.35538E-01 rms(broyden)= 0.35534E-01
rms(prec ) = 0.40787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
3.6297 2.5502 0.8384 1.5347 1.5347 1.1768 1.1768 1.0865 1.0865 0.8877
0.8877 0.6345 0.2880 0.3862 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78044.27603475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54363175
PAW double counting = 81878.37300124 -81481.85982735
entropy T*S EENTRO = 0.02460501
eigenvalues EBANDS = -5210.38639292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.79248762 eV
energy without entropy = -844.81709263 energy(sigma->0) = -844.80068929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1430769E-03 (-0.1829066E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6959510 magnetization
Broyden mixing:
rms(total) = 0.38091E-01 rms(broyden)= 0.38091E-01
rms(prec ) = 0.43179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1243
3.6378 2.5568 0.8382 1.5414 1.5414 1.1831 1.1831 1.0893 1.0893 0.8808
0.8808 0.6393 0.2880 0.3180 0.1610 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78044.27644278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54372109
PAW double counting = 81878.29635350 -81481.78310084
entropy T*S EENTRO = 0.02460483
eigenvalues EBANDS = -5210.38629590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.79263070 eV
energy without entropy = -844.81723553 energy(sigma->0) = -844.80083231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.2050892E-04 (-0.1834244E-05)
number of electron 560.0000064 magnetization
augmentation part 41.6959924 magnetization
Broyden mixing:
rms(total) = 0.38036E-01 rms(broyden)= 0.38036E-01
rms(prec ) = 0.43133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
3.8465 1.9689 2.6110 0.8401 2.0341 1.2118 1.2118 1.0554 1.0554 1.1356
1.1356 1.1795 0.8567 0.8567 0.6278 0.2880 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78044.36069453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54314903
PAW double counting = 81877.65414952 -81481.14024831
entropy T*S EENTRO = 0.02461146
eigenvalues EBANDS = -5210.30210676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.79261019 eV
energy without entropy = -844.81722165 energy(sigma->0) = -844.80081401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4650
total energy-change (2. order) : 0.7747575E-02 (-0.3730186E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6962780 magnetization
Broyden mixing:
rms(total) = 0.29272E-01 rms(broyden)= 0.29266E-01
rms(prec ) = 0.32490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
3.4370 3.9864 2.5910 2.1873 0.8399 1.2445 1.2445 1.0575 1.0575 1.1133
1.1133 1.0800 0.8157 0.8157 0.7561 0.6252 0.2880 0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78044.47026513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54667429
PAW double counting = 81900.00902281 -81503.47820687
entropy T*S EENTRO = 0.02548194
eigenvalues EBANDS = -5210.20609907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78486261 eV
energy without entropy = -844.81034455 energy(sigma->0) = -844.79335659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4263
total energy-change (2. order) : 0.2884093E-02 (-0.7296994E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6957185 magnetization
Broyden mixing:
rms(total) = 0.24531E-01 rms(broyden)= 0.24525E-01
rms(prec ) = 0.26453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
3.0026 3.9599 2.6250 2.2061 0.8399 1.2517 1.2517 1.0855 1.0855 1.0438
0.9481 0.9481 0.7859 0.7859 0.6253 0.2880 0.7290 0.7290 0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78043.47864298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55033111
PAW double counting = 81905.29802772 -81508.76306940
entropy T*S EENTRO = 0.02700401
eigenvalues EBANDS = -5211.20415838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78197852 eV
energy without entropy = -844.80898253 energy(sigma->0) = -844.79097985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1115449E-02 (-0.3789441E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6957469 magnetization
Broyden mixing:
rms(total) = 0.19982E-01 rms(broyden)= 0.19978E-01
rms(prec ) = 0.21856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
3.1169 3.9848 2.6378 2.2443 0.8399 1.2770 1.2770 0.7351 0.7351 0.9981
0.9981 1.0636 1.0636 0.9888 0.8320 0.8320 0.2880 0.6246 0.5465 0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78043.64060159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54684039
PAW double counting = 81902.79953196 -81506.26865859
entropy T*S EENTRO = 0.02635536
eigenvalues EBANDS = -5211.03509090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78309397 eV
energy without entropy = -844.80944933 energy(sigma->0) = -844.79187909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.6417801E-04 (-0.4466968E-04)
number of electron 560.0000064 magnetization
augmentation part 41.6958425 magnetization
Broyden mixing:
rms(total) = 0.18546E-01 rms(broyden)= 0.18545E-01
rms(prec ) = 0.20275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
3.6460 4.2592 2.6282 0.8399 2.1197 1.1608 1.1608 1.3954 1.3954 1.0108
1.0108 1.0855 1.0855 1.0526 0.2880 0.8515 0.8515 0.6266 0.7042 0.7042
0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78043.70526415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54599300
PAW double counting = 81907.45356787 -81510.92403321
entropy T*S EENTRO = 0.02654292
eigenvalues EBANDS = -5210.96849397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78315815 eV
energy without entropy = -844.80970106 energy(sigma->0) = -844.79200578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4182
total energy-change (2. order) :-0.1194543E-03 (-0.7403308E-04)
number of electron 560.0000064 magnetization
augmentation part 41.6957363 magnetization
Broyden mixing:
rms(total) = 0.17848E-01 rms(broyden)= 0.17846E-01
rms(prec ) = 0.19200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
4.6676 3.6797 2.6020 2.0662 2.0662 0.8399 1.4126 1.4126 1.1794 1.1794
0.7556 0.7556 1.1142 1.1142 0.9807 0.9807 0.2880 0.8868 0.6256 0.6946
0.6946 0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78044.08197689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54257368
PAW double counting = 81903.01863644 -81506.49346533
entropy T*S EENTRO = 0.02874705
eigenvalues EBANDS = -5210.58632196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78327760 eV
energy without entropy = -844.81202465 energy(sigma->0) = -844.79285995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1043992E-02 (-0.2784290E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6955130 magnetization
Broyden mixing:
rms(total) = 0.22218E-01 rms(broyden)= 0.22213E-01
rms(prec ) = 0.23507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
3.6928 4.6954 2.5963 2.2142 2.2142 0.8399 1.3630 1.3630 0.7997 0.7997
1.1465 1.1465 1.1173 1.1173 0.9916 0.9916 0.2880 0.9107 0.6260 0.7001
0.7001 0.2498 0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78044.54308938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53856465
PAW double counting = 81895.43301886 -81498.91953727
entropy T*S EENTRO = 0.03061404
eigenvalues EBANDS = -5210.11242189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78432159 eV
energy without entropy = -844.81493564 energy(sigma->0) = -844.79452627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3295025E-03 (-0.1149352E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6955740 magnetization
Broyden mixing:
rms(total) = 0.22766E-01 rms(broyden)= 0.22766E-01
rms(prec ) = 0.24087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
4.9492 3.7113 2.5874 2.3193 2.3193 0.8399 1.4209 1.4209 1.1945 1.1945
1.0831 1.0831 1.0051 1.0051 0.7083 0.7083 0.8681 0.7053 0.7053 0.6262
0.2880 0.4842 0.4842 0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78044.46464261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53755072
PAW double counting = 81894.74672903 -81498.23400416
entropy T*S EENTRO = 0.03077773
eigenvalues EBANDS = -5210.18959121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78465109 eV
energy without entropy = -844.81542883 energy(sigma->0) = -844.79491034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) : 0.1305831E-03 (-0.9609944E-05)
number of electron 560.0000064 magnetization
augmentation part 41.6956012 magnetization
Broyden mixing:
rms(total) = 0.23428E-01 rms(broyden)= 0.23427E-01
rms(prec ) = 0.24796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
5.3389 3.8761 2.6644 2.6644 2.5468 0.8399 1.5789 1.5789 0.9711 0.9711
1.2867 1.1055 1.0623 1.0623 1.0096 1.0096 0.9030 0.7686 0.7686 0.2880
0.7001 0.7001 0.6220 0.3688 0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78044.73659719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53819906
PAW double counting = 81894.08602122 -81497.57607220
entropy T*S EENTRO = 0.03294303
eigenvalues EBANDS = -5209.91754384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78452051 eV
energy without entropy = -844.81746354 energy(sigma->0) = -844.79550152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) : 0.3112927E-02 (-0.8152535E-04)
number of electron 560.0000063 magnetization
augmentation part 41.6954025 magnetization
Broyden mixing:
rms(total) = 0.34405E-01 rms(broyden)= 0.34308E-01
rms(prec ) = 0.39091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
5.5485 3.8331 2.5555 2.4511 2.4511 0.8399 1.7092 1.7092 0.9522 0.9522
1.2881 1.0878 1.0878 1.0092 1.0092 1.0576 0.2880 0.7957 0.7957 0.7927
0.7629 0.7629 0.6214 0.4190 0.2360 0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78044.67702270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53892890
PAW double counting = 81891.55884624 -81495.05207567
entropy T*S EENTRO = 0.05151878
eigenvalues EBANDS = -5209.99013253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78140758 eV
energy without entropy = -844.83292637 energy(sigma->0) = -844.79858051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1133418E-02 (-0.2383338E-03)
number of electron 560.0000064 magnetization
augmentation part 41.6953603 magnetization
Broyden mixing:
rms(total) = 0.26053E-01 rms(broyden)= 0.26049E-01
rms(prec ) = 0.29209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
5.6102 3.8206 2.5653 2.3418 2.3418 0.8399 1.7551 1.7551 0.9441 0.9441
1.2901 1.0677 1.0677 1.0169 0.8940 0.8940 0.9006 0.9006 0.8548 0.7698
0.7698 0.6239 0.3960 0.0725 0.2880 0.3184 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78044.93684251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53902256
PAW double counting = 81892.95842672 -81496.45390823
entropy T*S EENTRO = 0.04584482
eigenvalues EBANDS = -5209.72361378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78254100 eV
energy without entropy = -844.82838583 energy(sigma->0) = -844.79782261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) :-0.3783973E-03 (-0.1807100E-04)
number of electron 560.0000064 magnetization
augmentation part 41.6954263 magnetization
Broyden mixing:
rms(total) = 0.23927E-01 rms(broyden)= 0.23924E-01
rms(prec ) = 0.26546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
5.6405 3.8191 2.5509 2.4169 2.4169 1.7120 1.7120 0.8399 0.9424 0.9424
1.3147 1.0660 1.0660 0.9338 0.9338 0.8124 0.8124 0.9390 0.9390 0.7901
0.7901 0.6238 0.2880 0.4548 0.3908 0.0725 0.2702 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78045.01933663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53892914
PAW double counting = 81894.38312864 -81497.87779573
entropy T*S EENTRO = 0.04366331
eigenvalues EBANDS = -5209.64003754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78291940 eV
energy without entropy = -844.82658271 energy(sigma->0) = -844.79747384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2044456E-03 (-0.1238434E-04)
number of electron 560.0000064 magnetization
augmentation part 41.6954415 magnetization
Broyden mixing:
rms(total) = 0.24156E-01 rms(broyden)= 0.24155E-01
rms(prec ) = 0.26569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
5.8235 3.7792 2.6114 2.6114 2.4843 0.8399 1.5979 1.5979 0.6106 0.9413
0.9413 1.2959 1.0916 1.0916 0.9683 0.9683 0.9963 0.9963 0.8418 0.8418
0.7061 0.7061 0.6247 0.2880 0.6032 0.6032 0.4347 0.4347 0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78045.06424814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53892675
PAW double counting = 81894.10359867 -81497.59815272
entropy T*S EENTRO = 0.04284330
eigenvalues EBANDS = -5209.59462111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78312385 eV
energy without entropy = -844.82596715 energy(sigma->0) = -844.79740495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.4299107E-03 ( 0.1865096E-05)
number of electron 560.0000064 magnetization
augmentation part 41.6954282 magnetization
Broyden mixing:
rms(total) = 0.22199E-01 rms(broyden)= 0.22195E-01
rms(prec ) = 0.24021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
7.2028 3.7043 2.9386 2.5787 0.8399 1.9134 1.9134 1.6120 1.6120 0.6996
0.8932 0.8932 1.1187 1.1187 1.1171 1.1171 1.0019 1.0019 0.7937 0.7937
0.9089 0.8320 0.8320 0.2880 0.6478 0.6208 0.5586 0.5586 0.4884 0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78045.31363893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53990817
PAW double counting = 81893.53174448 -81497.02673817
entropy T*S EENTRO = 0.04031137
eigenvalues EBANDS = -5209.34367008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78355376 eV
energy without entropy = -844.82386513 energy(sigma->0) = -844.79699088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) :-0.7194589E-03 (-0.4381713E-04)
number of electron 560.0000064 magnetization
augmentation part 41.6952591 magnetization
Broyden mixing:
rms(total) = 0.16882E-01 rms(broyden)= 0.16868E-01
rms(prec ) = 0.18047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
7.2436 3.7027 3.0017 2.6067 0.8399 1.5604 1.5604 1.8060 1.8060 0.7061
0.9144 0.9144 1.3561 1.0988 1.0988 1.0395 1.0100 1.0100 0.8003 0.8003
0.8713 0.8713 0.2880 0.6982 0.6982 0.6207 0.5836 0.5836 0.4349 0.4349
0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78045.85891164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54061551
PAW double counting = 81895.72489095 -81499.21784137
entropy T*S EENTRO = 0.03572292
eigenvalues EBANDS = -5208.79727898
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78427322 eV
energy without entropy = -844.81999614 energy(sigma->0) = -844.79618086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2079882E-03 (-0.4681385E-04)
number of electron 560.0000064 magnetization
augmentation part 41.6952778 magnetization
Broyden mixing:
rms(total) = 0.17792E-01 rms(broyden)= 0.17790E-01
rms(prec ) = 0.18939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
7.2484 3.7018 3.0025 2.6094 0.8399 1.5576 1.5576 1.7956 1.7956 0.7065
1.3648 0.9148 0.9148 1.1004 1.1004 1.0408 1.0108 1.0108 0.8038 0.8038
0.8683 0.8683 0.6972 0.6972 0.6203 0.5790 0.5790 0.2880 0.0725 0.0307
0.4356 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78045.88330140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54048438
PAW double counting = 81895.77479275 -81499.26809418
entropy T*S EENTRO = 0.03512441
eigenvalues EBANDS = -5208.77201657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78448120 eV
energy without entropy = -844.81960562 energy(sigma->0) = -844.79618934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.4484924E-04 (-0.2935965E-05)
number of electron 560.0000064 magnetization
augmentation part 41.6953058 magnetization
Broyden mixing:
rms(total) = 0.18064E-01 rms(broyden)= 0.18064E-01
rms(prec ) = 0.19183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
7.2785 3.7007 3.0116 2.6235 1.5545 1.5545 0.8399 1.6861 1.6861 1.5166
0.7073 0.9153 0.9153 1.1079 1.1079 1.0226 1.0226 1.0335 0.8112 0.8112
0.8680 0.8680 0.6936 0.6936 0.6198 0.5677 0.5677 0.2880 0.4560 0.0725
0.1194 0.1194 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78045.89969951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54049657
PAW double counting = 81895.86883354 -81499.36217005
entropy T*S EENTRO = 0.03492233
eigenvalues EBANDS = -5208.75543834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78452605 eV
energy without entropy = -844.81944839 energy(sigma->0) = -844.79616683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1705176E-04 (-0.2691184E-06)
number of electron 560.0000064 magnetization
augmentation part 41.6953091 magnetization
Broyden mixing:
rms(total) = 0.18159E-01 rms(broyden)= 0.18159E-01
rms(prec ) = 0.19265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
7.4369 3.6856 3.0570 2.6150 0.8399 1.9245 1.5861 1.5861 0.7147 1.2609
1.2609 1.2892 1.2892 0.8800 0.8800 0.6561 0.6561 1.0916 1.0095 1.0095
0.7810 0.7810 0.8951 0.8951 0.6843 0.6843 0.6243 0.6117 0.6117 0.2880
0.4856 0.4856 0.0725 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78045.90481256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54043010
PAW double counting = 81895.61170151 -81499.10525453
entropy T*S EENTRO = 0.03484689
eigenvalues EBANDS = -5208.74998393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78454310 eV
energy without entropy = -844.81939000 energy(sigma->0) = -844.79615874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.1310913E-03 ( 0.6322080E-06)
number of electron 560.0000064 magnetization
augmentation part 41.6953311 magnetization
Broyden mixing:
rms(total) = 0.17508E-01 rms(broyden)= 0.17507E-01
rms(prec ) = 0.18475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
7.3969 3.6664 3.0720 2.6014 2.0329 1.6459 1.6459 0.8399 1.0656 1.0656
0.7176 1.3009 1.3009 0.8267 0.8267 1.2031 1.2031 1.0094 1.0094 1.0695
0.7213 0.7213 0.8655 0.8655 0.6778 0.6778 0.6989 0.6989 0.6240 0.0725
0.2880 0.4619 0.4619 0.4532 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78046.01017394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54033620
PAW double counting = 81895.72990449 -81499.22381265
entropy T*S EENTRO = 0.03372067
eigenvalues EBANDS = -5208.64317837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78467420 eV
energy without entropy = -844.81839487 energy(sigma->0) = -844.79591442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.1353271E-03 (-0.3042362E-05)
number of electron 560.0000064 magnetization
augmentation part 41.6953746 magnetization
Broyden mixing:
rms(total) = 0.16726E-01 rms(broyden)= 0.16725E-01
rms(prec ) = 0.17592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
7.4440 3.6560 3.0934 2.5864 2.0998 1.7590 1.7590 0.8399 1.2661 1.2661
0.7185 1.3085 1.3085 0.8890 0.8890 1.1173 1.1173 1.0411 1.0411 1.0467
0.8818 0.8818 0.7744 0.7744 0.6080 0.6080 0.0725 0.6765 0.6765 0.6253
0.2880 0.5392 0.5392 0.4853 0.4853 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78046.11421512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54023706
PAW double counting = 81895.92889579 -81499.42285506
entropy T*S EENTRO = 0.03263498
eigenvalues EBANDS = -5208.53803658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78480952 eV
energy without entropy = -844.81744450 energy(sigma->0) = -844.79568785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1835601E-03 (-0.2432854E-05)
number of electron 560.0000064 magnetization
augmentation part 41.6953961 magnetization
Broyden mixing:
rms(total) = 0.15691E-01 rms(broyden)= 0.15690E-01
rms(prec ) = 0.16473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
7.5535 3.6318 3.1339 2.2677 2.2677 2.5389 2.1440 0.8399 1.3450 1.3450
0.7189 1.2524 1.2524 0.9796 0.9796 1.1162 1.1162 1.0172 1.0172 0.9120
0.9120 1.0603 0.6416 0.6416 0.8694 0.8694 0.2880 0.7217 0.7217 0.5945
0.5945 0.6238 0.0725 0.5259 0.5259 0.4825 0.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78046.25812191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54028043
PAW double counting = 81896.48730891 -81499.98086631
entropy T*S EENTRO = 0.03132327
eigenvalues EBANDS = -5208.39344687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78499308 eV
energy without entropy = -844.81631635 energy(sigma->0) = -844.79543417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4083
total energy-change (2. order) :-0.4642822E-03 (-0.1999436E-05)
number of electron 560.0000064 magnetization
augmentation part 41.6953839 magnetization
Broyden mixing:
rms(total) = 0.14752E-01 rms(broyden)= 0.14748E-01
rms(prec ) = 0.15509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
7.5129 3.6209 3.1212 2.7364 2.7364 2.5871 2.2200 0.8399 0.7190 1.3124
1.3124 1.1655 1.1655 1.1388 1.1388 0.9188 0.9188 1.0967 1.0967 0.9677
0.9677 1.0223 0.6614 0.6614 0.9011 0.9011 0.0725 0.6704 0.6704 0.7073
0.7073 0.2880 0.6257 0.5501 0.5501 0.4868 0.4868 0.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78046.62015870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54028841
PAW double counting = 81897.40862719 -81500.90112244
entropy T*S EENTRO = 0.02887763
eigenvalues EBANDS = -5208.03049887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78545737 eV
energy without entropy = -844.81433500 energy(sigma->0) = -844.79508324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) :-0.4704437E-03 (-0.5955626E-04)
number of electron 560.0000064 magnetization
augmentation part 41.6954380 magnetization
Broyden mixing:
rms(total) = 0.15254E-01 rms(broyden)= 0.15253E-01
rms(prec ) = 0.16220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
7.5866 3.6173 3.1754 2.8749 2.8749 2.6104 2.2558 0.8399 1.3768 1.3768
0.7190 1.1481 1.1481 1.1360 1.1360 0.9037 0.9037 1.0912 1.0912 0.9857
0.9857 1.0289 0.6653 0.6653 0.8663 0.8663 0.7343 0.7343 0.0725 0.6628
0.6628 0.6240 0.5591 0.5591 0.2880 0.4868 0.4868 0.2167 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78046.89544623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54036242
PAW double counting = 81897.52784330 -81501.01987586
entropy T*S EENTRO = 0.02763639
eigenvalues EBANDS = -5207.75497723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78592781 eV
energy without entropy = -844.81356420 energy(sigma->0) = -844.79513994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.3886477E-03 (-0.6343723E-04)
number of electron 560.0000064 magnetization
augmentation part 41.6955504 magnetization
Broyden mixing:
rms(total) = 0.17677E-01 rms(broyden)= 0.17676E-01
rms(prec ) = 0.18862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
7.5915 3.6170 3.1600 2.8714 2.8714 2.6054 2.2701 0.8399 1.3765 1.3765
0.7190 1.1472 1.1472 1.1379 1.1379 0.9036 0.9036 1.0895 1.0895 0.9839
0.9839 1.0232 0.6673 0.6673 0.8637 0.8637 0.7321 0.7321 0.0725 0.6650
0.6650 0.6241 0.5556 0.5556 0.4904 0.4904 0.2880 0.2245 0.2245 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78047.01576376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54022989
PAW double counting = 81897.22597841 -81500.71829849
entropy T*S EENTRO = 0.02708998
eigenvalues EBANDS = -5207.63408189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78631646 eV
energy without entropy = -844.81340644 energy(sigma->0) = -844.79534645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4009651E-04 (-0.2725265E-04)
number of electron 560.0000064 magnetization
augmentation part 41.6955952 magnetization
Broyden mixing:
rms(total) = 0.19396E-01 rms(broyden)= 0.19396E-01
rms(prec ) = 0.20569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
7.6087 3.6170 3.1542 2.8597 2.8597 2.6181 2.2616 0.8399 1.3836 1.3836
1.1447 1.1447 0.7190 1.1375 1.1375 0.9011 0.9011 1.0891 1.0891 1.0275
0.9923 0.9923 0.8615 0.8615 0.6682 0.6682 0.7306 0.7306 0.6599 0.6599
0.6234 0.5558 0.5558 0.2880 0.4905 0.4905 0.0725 0.1059 0.1059 0.2168
0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78047.02104414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54025649
PAW double counting = 81897.19298406 -81500.68529115
entropy T*S EENTRO = 0.02707660
eigenvalues EBANDS = -5207.62886782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78635655 eV
energy without entropy = -844.81343316 energy(sigma->0) = -844.79538209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.9642092E-05 (-0.2479085E-06)
number of electron 560.0000064 magnetization
augmentation part 41.6955952 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46055.07135841
-Hartree energ DENC = -78047.01559839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54026334
PAW double counting = 81897.11563510 -81500.60799196
entropy T*S EENTRO = 0.02709018
eigenvalues EBANDS = -5207.63427458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.78634691 eV
energy without entropy = -844.81343709 energy(sigma->0) = -844.79537697
--------------------------------------------------------------------------------------------------------
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 -90.1595 2 -90.2295 3 -89.9294 4 -90.0160 5 -89.8532
6 -90.2194 7 -90.1266 8 -90.0609 9 -90.1794 10 -89.9142
11 -89.9966 12 -90.2523 13 -90.2107 14 -90.0505 15 -90.3186
16 -90.2114 17 -90.9420 18 -90.0282 19 -90.1980 20 -90.1913
21 -90.2287 22 -90.1181 23 -90.1124 24 -90.4483 25 -90.0134
26 -90.3990 27 -90.1911 28 -91.0341 29 -90.5694 30 -90.4161
31 -90.8684 32 -75.5581 33 -76.1288 34 -76.1216 35 -75.6051
36 -76.5555 37 -75.9236 38 -76.1189 39 -75.6213 40 -76.1056
41 -75.9995 42 -76.1104 43 -75.3886 44 -76.0846 45 -76.0459
46 -76.0956 47 -76.4660 48 -75.5787 49 -75.8130 50 -76.0797
51 -75.8462 52 -76.5356 53 -76.0668 54 -76.1321 55 -75.9143
56 -76.0985 57 -76.1196 58 -76.0964 59 -76.1295 60 -76.0233
61 -75.9928 62 -76.2791 63 -75.5809 64 -76.3268 65 -76.1113
66 -76.6700 67 -76.6007 68 -76.2645 69 -76.0876 70 -76.3538
71 -76.1180 72 -76.1288 73 -76.0970 74 -76.3417 75 -76.1666
76 -76.4514 77 -76.1910 78 -76.0245 79 -75.6040 80 -75.9494
81 -76.0760 82 -76.2933 83 -76.5954 84 -76.0917 85 -76.1296
86 -76.7055 87 -76.1046 88 -76.3531 89 -76.0855 90 -76.2823
91 -76.0851 92 -76.0229 93 -76.1038 94 -76.2403 95 -76.1662
96 -76.1469 97 -76.0635 98 -76.1391 99 -75.7566 100 -75.6307
101 -75.8820 102 -39.0259 103 -40.7683 104 -39.0610 105 -40.7399
106 -39.0338 107 -40.8053 108 -39.0641 109 -40.8023 110 -40.1150
111 -40.0452 112 -40.3477 113 -40.0196 114 -39.8533 115 -39.9138
116 -41.1874 117 -39.1701
E-fermi : -1.9995 XC(G=0): -6.1390 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1461 2.00000
2 -21.7600 2.00000
3 -21.5870 2.00000
4 -21.5285 2.00000
5 -21.4667 2.00000
6 -21.4413 2.00000
7 -21.4042 2.00000
8 -21.3990 2.00000
9 -21.3809 2.00000
10 -21.3703 2.00000
11 -21.3584 2.00000
12 -21.2766 2.00000
13 -21.1933 2.00000
14 -21.1776 2.00000
15 -21.0281 2.00000
16 -20.9491 2.00000
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18 -20.8949 2.00000
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22 -20.8320 2.00000
23 -20.7477 2.00000
24 -20.6893 2.00000
25 -20.5399 2.00000
26 -20.4576 2.00000
27 -20.4376 2.00000
28 -20.4046 2.00000
29 -20.3951 2.00000
30 -20.3835 2.00000
31 -20.3555 2.00000
32 -20.3227 2.00000
33 -20.3174 2.00000
34 -20.2079 2.00000
35 -20.1873 2.00000
36 -20.1698 2.00000
37 -20.0854 2.00000
38 -20.0547 2.00000
39 -20.0387 2.00000
40 -19.9947 2.00000
41 -19.9625 2.00000
42 -19.9223 2.00000
43 -19.9088 2.00000
44 -19.8618 2.00000
45 -19.8480 2.00000
46 -19.8344 2.00000
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48 -19.8066 2.00000
49 -19.7997 2.00000
50 -19.7908 2.00000
51 -19.7896 2.00000
52 -19.7789 2.00000
53 -19.7644 2.00000
54 -19.7529 2.00000
55 -19.7513 2.00000
56 -19.7482 2.00000
57 -19.7334 2.00000
58 -19.7297 2.00000
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60 -19.7004 2.00000
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62 -19.6797 2.00000
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67 -19.5570 2.00000
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85 -9.8684 2.00000
86 -9.8119 2.00000
87 -9.7771 2.00000
88 -9.7542 2.00000
89 -9.7130 2.00000
90 -9.6628 2.00000
91 -9.5713 2.00000
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93 -9.2619 2.00000
94 -8.9963 2.00000
95 -8.9409 2.00000
96 -8.8888 2.00000
97 -8.8433 2.00000
98 -8.8166 2.00000
99 -8.7316 2.00000
100 -8.6442 2.00000
101 -8.6288 2.00000
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103 -8.5224 2.00000
104 -8.2992 2.00000
105 -8.2585 2.00000
106 -8.2193 2.00000
107 -8.1393 2.00000
108 -8.1147 2.00000
109 -8.0849 2.00000
110 -8.0779 2.00000
111 -8.0317 2.00000
112 -8.0078 2.00000
113 -7.9752 2.00000
114 -7.9451 2.00000
115 -7.9210 2.00000
116 -7.9125 2.00000
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118 -7.8421 2.00000
119 -7.8329 2.00000
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122 -7.7024 2.00000
123 -7.6605 2.00000
124 -7.6495 2.00000
125 -7.6277 2.00000
126 -7.6001 2.00000
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130 -7.4673 2.00000
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136 -7.2289 2.00000
137 -7.1308 2.00000
138 -7.0723 2.00000
139 -6.8915 2.00000
140 -6.8020 2.00000
141 -6.6651 2.00000
142 -6.3263 2.00000
143 -5.9650 2.00000
144 -5.8285 2.00000
145 -5.7496 2.00000
146 -5.6985 2.00000
147 -5.6228 2.00000
148 -5.5612 2.00000
149 -5.5101 2.00000
150 -5.4820 2.00000
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152 -5.4349 2.00000
153 -5.4258 2.00000
154 -5.4009 2.00000
155 -5.3760 2.00000
156 -5.3471 2.00000
157 -5.3418 2.00000
158 -5.2835 2.00000
159 -5.2630 2.00000
160 -5.2330 2.00000
161 -5.2276 2.00000
162 -5.2171 2.00000
163 -5.1677 2.00000
164 -5.1523 2.00000
165 -5.1227 2.00000
166 -5.0843 2.00000
167 -5.0403 2.00000
168 -5.0204 2.00000
169 -4.9916 2.00000
170 -4.9655 2.00000
171 -4.9382 2.00000
172 -4.9105 2.00000
173 -4.9037 2.00000
174 -4.8920 2.00000
175 -4.8314 2.00000
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178 -4.7789 2.00000
179 -4.7425 2.00000
180 -4.7157 2.00000
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182 -4.6861 2.00000
183 -4.6509 2.00000
184 -4.6390 2.00000
185 -4.6181 2.00000
186 -4.6029 2.00000
187 -4.5952 2.00000
188 -4.5751 2.00000
189 -4.5523 2.00000
190 -4.5106 2.00000
191 -4.5087 2.00000
192 -4.4885 2.00000
193 -4.4477 2.00000
194 -4.4186 2.00000
195 -4.4110 2.00000
196 -4.3693 2.00000
197 -4.3648 2.00000
198 -4.3170 2.00000
199 -4.2836 2.00000
200 -4.2442 2.00000
201 -4.2296 2.00000
202 -4.2211 2.00000
203 -4.2072 2.00000
204 -4.1898 2.00000
205 -4.1878 2.00000
206 -4.1548 2.00000
207 -4.1409 2.00000
208 -4.1322 2.00000
209 -4.0619 2.00000
210 -4.0514 2.00000
211 -4.0492 2.00000
212 -3.9960 2.00000
213 -3.9580 2.00000
214 -3.9400 2.00000
215 -3.9342 2.00000
216 -3.9128 2.00000
217 -3.8985 2.00000
218 -3.8739 2.00000
219 -3.8472 2.00000
220 -3.8353 2.00000
221 -3.7834 2.00000
222 -3.7574 2.00000
223 -3.7376 2.00000
224 -3.6927 2.00000
225 -3.6868 2.00000
226 -3.6624 2.00000
227 -3.6534 2.00000
228 -3.6253 2.00000
229 -3.6147 2.00000
230 -3.5773 2.00000
231 -3.5635 2.00000
232 -3.5164 2.00000
233 -3.5088 2.00000
234 -3.4960 2.00000
235 -3.4798 2.00000
236 -3.4673 2.00000
237 -3.4479 2.00000
238 -3.4274 2.00000
239 -3.4215 2.00000
240 -3.3850 2.00000
241 -3.3631 2.00000
242 -3.3419 2.00000
243 -3.3150 2.00000
244 -3.2687 2.00000
245 -3.2561 2.00000
246 -3.2531 2.00000
247 -3.2344 2.00000
248 -3.1818 2.00000
249 -3.1778 2.00000
250 -3.1605 2.00000
251 -3.1290 2.00000
252 -3.0966 2.00000
253 -3.0782 2.00000
254 -3.0739 2.00000
255 -3.0654 2.00000
256 -3.0590 2.00000
257 -3.0351 2.00000
258 -3.0163 2.00000
259 -2.9861 2.00000
260 -2.9761 2.00000
261 -2.9416 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57562.28898 57476.93165-68984.33778 -35.65447 358.29573 -79.90859
Hartree 67611.78566 67269.55154-56834.68183 13.78673 390.91178 -54.11555
E(xc) -2610.39779 -2608.92432 -2609.86209 0.68958 -0.15739 -0.18876
Local ************************117928.45523 39.75211 -767.34908 109.39146
n-local -803.30891 -797.15249 -783.31485 -10.06674 -3.66264 -0.15167
augment 336.35343 332.30575 329.55795 0.18166 1.49486 1.63068
Kinetic 10539.38959 10474.98742 10428.18561 1.43892 21.81814 23.64998
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7488320 -27.8239600 -42.4005777 10.1277900 1.3514004 0.3075567
in kB -14.9441727 -20.0399745 -30.5386615 7.2944561 0.9733348 0.2215151
external PRESSURE = -21.8409362 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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-----------------------------------------------------------------------------------------------
-.105E+03 -.774E+02 0.574E+02 0.504E-12 0.497E-12 0.101E-11 0.105E+03 0.775E+02 -.609E+02 0.619E-01 -.233E-01 0.357E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.012188 0.121740 0.217439
3.61639 1.20186 7.19583 -0.071245 -0.048897 0.050898
2.95192 0.85518 14.26556 0.030512 0.308049 -0.198453
0.95336 3.86737 3.50655 -0.011800 -0.029517 0.075474
0.88511 3.71588 10.83686 0.109894 0.451343 -0.280422
3.39957 3.60760 5.35624 -0.008265 0.007445 0.029220
3.35619 3.40358 12.59041 -0.303219 -0.486445 -0.243070
1.23036 6.14443 8.94875 -0.110809 -0.233981 0.335270
3.67381 6.07690 7.18436 -0.028382 -0.001960 0.156633
3.20930 5.78375 14.49186 -0.372996 -0.127599 -0.966357
1.08088 8.72505 3.43409 -0.001573 -0.006805 0.058903
0.83505 8.52989 10.86021 0.367066 -0.130273 0.063784
3.47900 8.48857 5.35309 -0.009300 -0.034587 0.038005
3.34592 8.17244 12.62600 0.028088 0.146033 0.265038
6.06295 1.68164 9.06016 0.017359 -0.036123 -0.096155
8.44711 0.95776 7.22042 0.088811 -0.009995 0.010867
7.92279 1.18642 14.45037 -0.108965 0.109773 0.126687
5.78885 3.58967 3.47989 0.040450 -0.031257 0.084176
5.82152 4.13223 10.79981 -0.312361 0.808172 -0.111992
8.22723 3.38064 5.37634 0.024532 0.038742 0.026169
8.14374 3.44181 12.55551 0.139490 -0.046960 0.118575
6.13485 6.60862 9.02305 -0.063238 -0.068481 0.211129
8.50944 5.88563 7.14719 0.075438 0.035045 0.132445
7.92344 6.38638 15.26090 0.401645 0.157208 0.135842
5.86005 8.46696 3.45793 0.041780 0.001838 0.099827
5.72428 9.00627 10.85230 0.324609 -0.639920 0.661026
8.32562 8.27961 5.30484 0.003984 0.003691 0.005344
8.17379 8.34151 12.76162 0.050726 -0.143275 0.238794
9.40411 3.77513 15.24514 -0.084848 0.032666 0.043878
5.28268 2.14827 15.25571 -0.074542 -0.145003 -0.271595
5.56782 5.02342 16.56617 -0.324255 0.045875 0.243133
0.67119 0.16173 2.42132 -0.001072 -0.004805 -0.004043
0.76780 0.29346 10.27278 -0.125927 0.005831 -0.111649
2.91128 2.35946 6.28834 0.005524 0.037361 -0.025854
2.94632 1.82658 12.93598 0.048793 0.052178 0.181293
1.47831 2.63152 2.52086 0.012022 0.033264 -0.027384
1.49556 2.70844 9.72226 -0.037400 -0.196654 -0.162383
4.04844 4.78404 6.27610 0.018960 -0.100322 -0.065315
3.48490 4.27853 13.95630 0.059869 0.085769 0.172732
4.50654 3.02370 4.31286 0.054002 -0.013907 -0.042442
4.34341 3.66693 11.26079 -0.409464 -0.593895 1.290723
2.14386 4.25717 4.55451 -0.066849 0.020784 -0.038251
1.90944 3.96226 12.04060 0.038500 0.038744 -0.063291
2.57870 0.69806 8.34730 0.055187 -0.009392 -0.083066
1.46855 0.70071 14.93006 -0.040379 -0.066943 -0.036217
0.11021 1.42344 7.87481 -0.073275 0.013553 -0.092497
8.73364 2.24919 15.42286 -0.048918 -0.005279 -0.007191
0.46855 5.08377 2.57039 0.006430 0.003917 -0.002644
0.66453 5.14960 10.10374 -0.263256 0.199047 -0.504488
2.97805 7.24526 6.28421 -0.013657 0.078240 -0.066664
3.68166 6.70355 13.20741 0.155295 -0.064034 0.194252
1.58928 7.44464 2.49881 0.008994 -0.007233 -0.021240
1.37728 7.59736 9.65529 -0.027140 0.106799 -0.007325
4.08337 9.68223 6.28579 0.018058 -0.060341 -0.039315
3.65147 9.19877 13.85585 0.017222 -0.198814 -0.114446
4.61780 7.90053 4.34818 0.039120 0.010041 -0.026991
4.25961 8.49336 11.33067 0.291696 0.034783 -0.276820
2.24916 9.12422 4.50229 -0.050239 0.022080 -0.031433
1.79916 8.42743 12.17491 -0.086229 -0.068285 -0.116459
2.67365 5.63953 8.39714 0.086030 0.028989 -0.126891
0.25361 6.27231 7.66067 -0.041107 0.062661 -0.132588
9.00376 5.25634 15.90801 -0.208320 -0.104001 -0.072728
5.41072 9.63904 2.44869 0.013815 -0.005222 -0.015235
5.58200 0.79556 10.34351 0.093100 -0.045638 0.193722
7.93904 1.91280 6.00913 -0.029634 0.053409 -0.018166
7.63942 1.95264 13.02537 -0.009163 0.034283 -0.021657
6.31234 2.32119 2.53686 -0.014849 0.018286 -0.024441
6.39338 3.17739 9.61049 0.088364 -0.076591 0.135616
8.53974 4.34863 6.64330 -0.018139 -0.112701 -0.094635
8.96688 4.17878 13.72770 -0.041827 0.008584 -0.073576
9.47558 3.22251 4.35528 0.079113 -0.018494 -0.053296
9.19630 3.19497 11.41241 1.116218 -0.318067 -1.820228
6.95325 3.96298 4.55802 -0.070145 0.013641 -0.040957
6.85667 4.24984 12.05373 -0.092326 0.064503 -0.068404
7.36775 0.96360 8.43014 -0.064043 0.016945 0.020569
6.49537 0.96618 15.25615 -0.043235 0.397301 0.119632
4.92637 1.82554 7.91693 0.044781 0.007546 0.025295
3.83977 1.44501 15.51713 0.004773 0.070945 0.095099
5.37401 4.77851 2.47698 0.000008 0.016033 -0.039509
5.70209 5.65574 10.26315 -0.169948 0.096005 -0.382587
8.02405 6.79255 5.89061 -0.034338 0.067578 -0.052668
8.12859 6.99440 13.72751 -0.076727 0.116926 -0.141252
6.35244 7.18407 2.51896 0.011774 0.011577 -0.026017
6.29235 8.10836 9.62738 0.001987 0.095702 -0.099289
8.64195 9.21814 6.59683 0.003982 -0.057376 -0.044722
8.63743 9.53527 13.90635 -0.078356 -0.034245 -0.004308
9.57290 8.14634 4.28435 0.088949 -0.016104 -0.040596
9.10077 8.08767 11.38626 -0.748529 0.326753 1.692772
7.05564 8.87635 4.48975 -0.085190 0.040206 -0.059384
6.73314 8.84028 12.16485 -0.050103 0.000777 -0.051051
7.53745 6.07474 8.42896 -0.000198 -0.014092 -0.062559
6.47563 5.65601 15.34918 0.206815 0.355670 -0.276881
5.04257 6.65376 7.83014 -0.021531 0.017759 -0.099655
4.05669 5.84668 15.88998 0.805437 -0.288624 0.811021
5.41437 3.41200 16.25342 -0.382116 -0.317468 -0.146186
5.27701 2.62063 13.66826 0.047537 0.101440 -0.034983
8.08232 7.59081 16.36926 -0.055620 -0.017969 0.008717
1.18121 3.56411 15.76689 0.029227 0.097751 0.025692
1.66658 6.29258 14.69733 0.289049 0.029774 0.265110
6.57444 4.82037 17.90181 -0.061188 0.467147 0.176230
4.32365 6.08815 18.13209 -1.752612 -0.905259 -3.427804
0.97890 1.10553 2.51757 -0.001286 -0.026460 -0.007145
1.91994 2.91559 1.70414 0.003555 -0.019008 0.012904
0.90863 5.97807 2.57133 0.002050 -0.006037 -0.000518
2.02044 7.69333 1.66475 -0.004227 -0.014692 0.028052
5.74587 0.83143 2.53578 0.001099 -0.021258 -0.021647
6.68857 2.58671 1.68167 0.000440 -0.013984 0.015918
5.74850 5.70069 2.54215 0.009783 0.003955 -0.001346
6.74205 7.43679 1.66582 0.005995 -0.019978 0.023429
5.99138 2.22037 13.12035 -0.091796 -0.015889 0.115352
0.78869 0.14112 14.50084 0.048524 0.050860 0.038526
7.48772 8.35496 16.28053 0.025277 0.012319 0.003278
1.44778 2.62313 15.80420 0.010264 -0.061940 -0.025453
1.15095 5.98152 15.46270 0.008901 -0.003267 0.100200
7.49939 5.13507 17.95669 -0.434176 0.082786 -0.369566
4.84380 5.98203 18.87142 2.041303 0.183063 2.675875
3.93784 6.31337 17.15982 0.055936 0.184163 0.262815
-----------------------------------------------------------------------------------
total drift: 0.074746 0.072370 0.074552
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.7863469109 eV
energy without entropy= -844.8134370867 energy(sigma->0) = -844.79537697
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.983 0.500 2.114
4 0.627 0.982 0.503 2.112
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.102
7 0.604 0.921 0.467 1.992
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.972 0.493 2.089
11 0.626 0.983 0.505 2.114
12 0.620 0.981 0.515 2.117
13 0.619 0.974 0.508 2.101
14 0.624 0.989 0.519 2.133
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.947 0.471 2.037
18 0.629 0.982 0.501 2.111
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.618 0.938 0.462 2.019
25 0.629 0.982 0.500 2.111
26 0.615 0.965 0.501 2.082
27 0.617 0.980 0.518 2.116
28 0.600 0.893 0.433 1.925
29 0.623 0.955 0.472 2.050
30 0.622 0.959 0.480 2.061
31 0.594 0.853 0.406 1.853
32 1.239 2.975 0.009 4.223
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.236 2.968 0.006 4.209
36 1.238 2.973 0.010 4.221
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.004 0.006 4.245
40 1.235 2.991 0.006 4.232
41 1.234 2.974 0.005 4.214
42 1.234 2.992 0.005 4.232
43 1.236 3.001 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.239 2.968 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.974 0.009 4.222
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.229
51 1.236 2.987 0.006 4.228
52 1.238 2.973 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.232
55 1.241 2.987 0.007 4.234
56 1.235 2.992 0.006 4.232
57 1.232 3.002 0.005 4.239
58 1.234 2.993 0.005 4.232
59 1.233 2.992 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.943 0.006 4.190
63 1.240 2.973 0.009 4.222
64 1.235 2.992 0.006 4.232
65 1.234 2.998 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.974 0.010 4.222
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.007 0.005 4.241
72 1.233 3.022 0.006 4.260
73 1.233 2.997 0.005 4.235
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.940 0.006 4.188
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.221
79 1.239 2.975 0.009 4.223
80 1.234 3.001 0.006 4.240
81 1.235 2.995 0.006 4.236
82 1.228 2.966 0.004 4.199
83 1.238 2.973 0.010 4.221
84 1.233 2.998 0.006 4.237
85 1.232 3.000 0.005 4.237
86 1.234 2.947 0.005 4.185
87 1.229 3.011 0.004 4.244
88 1.238 2.960 0.006 4.203
89 1.233 2.996 0.005 4.234
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.982 0.006 4.229
93 1.231 3.007 0.005 4.243
94 1.238 2.953 0.005 4.195
95 1.229 2.992 0.005 4.225
96 1.244 2.980 0.010 4.234
97 1.244 2.952 0.011 4.206
98 1.245 2.958 0.011 4.214
99 1.244 2.958 0.010 4.213
100 1.240 2.943 0.009 4.193
101 1.221 3.006 0.008 4.236
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.144
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 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 0.165 0.008 0.001 0.174
117 0.112 0.006 0.000 0.118
--------------------------------------------------
tot 108.03 239.17 15.99 363.19
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1110.175
User time (sec): 855.053
System time (sec): 255.122
Elapsed time (sec): 1110.877
Maximum memory used (kb): 960384.
Average memory used (kb): N/A
Minor page faults: 371782
Major page faults: 0
Voluntary context switches: 33011