./iterations/neb0_image05_iter51_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 13:13:26
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.66
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.590 0.617- 39 1.61 99 1.63 94 1.64 51 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.62 59 1.64
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.124 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 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.657 0.652- 92 1.62 97 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.857 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.222 0.650- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.566 0.515 0.707- 95 1.65 92 1.68 100 1.72 94 1.77 101 2.02
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.356 0.436 0.594- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.66
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.689 0.564- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 12 1.63 14 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.538 0.680- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.201 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.106 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.586- 28 1.65 24 1.67
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 0.883 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 0.666 0.584 0.656- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.422 0.596 0.676- 10 1.64 31 1.77
95 0.550 0.349 0.694- 30 1.61 31 1.65
96 0.541 0.271 0.582- 110 0.98 30 1.65
97 0.832 0.781 0.700- 112 0.97 24 1.65
98 0.121 0.367 0.673- 113 0.98 29 1.62
99 0.178 0.649 0.631- 114 0.98 10 1.63
100 0.671 0.509 0.766- 115 0.97 31 1.72
101 0.443 0.585 0.770- 116 0.98 117 0.99 31 2.02
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.226 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.122 0.612 0.662- 99 0.98
115 0.767 0.531 0.761- 100 0.97
116 0.496 0.634 0.799- 101 0.98
117 0.408 0.652 0.741- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.302158870 0.087893270 0.608817330
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343107300 0.346461060 0.536026220
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332039350 0.590293340 0.617156510
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344226310 0.838614920 0.539303010
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811646700 0.123769060 0.617327600
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836060190 0.353695490 0.535954820
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815053140 0.657351420 0.652049480
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838727260 0.856512230 0.544928570
0.964494300 0.387457200 0.650707190
0.538855790 0.222151610 0.650113820
0.566048830 0.515203750 0.706634270
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301387710 0.186166750 0.552022430
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356329750 0.435889600 0.594496660
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195874890 0.406714730 0.513535200
0.264636230 0.071637870 0.356300840
0.150123340 0.071747550 0.637174320
0.011309780 0.146078830 0.336132900
0.896186060 0.231279340 0.658690520
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382034530 0.688682330 0.564300530
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375172330 0.944307590 0.591367110
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184962730 0.862404810 0.519545750
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922197640 0.538067680 0.679531990
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783435850 0.201287990 0.556163690
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920907960 0.428968020 0.585809520
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703701020 0.436559080 0.514365790
0.756106810 0.098888730 0.359836870
0.666040760 0.106239060 0.652500600
0.505562790 0.187344010 0.337930610
0.392259450 0.148467450 0.662482680
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834865160 0.718623980 0.585982480
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.882920680 0.979021310 0.594481690
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690684830 0.906994990 0.519170630
0.773522520 0.623413830 0.359786520
0.666127770 0.583554350 0.655869160
0.517488120 0.682834440 0.334225970
0.421523040 0.596384640 0.676206220
0.549961210 0.349411710 0.693798360
0.540664360 0.270526980 0.582425000
0.831678260 0.780990630 0.699500440
0.120672510 0.366543510 0.673020860
0.178045160 0.648520210 0.630601190
0.670960960 0.508647420 0.765529650
0.443101750 0.585144430 0.769611880
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
0.614213870 0.226402630 0.560258910
0.080566410 0.014669710 0.618907300
0.769492220 0.858359710 0.694929580
0.148365480 0.269969020 0.674300470
0.121646050 0.612372330 0.661540020
0.767432460 0.530597870 0.760563310
0.495558960 0.633673670 0.799269560
0.407868670 0.651768500 0.741400690
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
0.30215887 0.08789327 0.60881733
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34310730 0.34646106 0.53602622
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33203935 0.59029334 0.61715651
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34422631 0.83861492 0.53930301
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81164670 0.12376906 0.61732760
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83606019 0.35369549 0.53595482
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81505314 0.65735142 0.65204948
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83872726 0.85651223 0.54492857
0.96449430 0.38745720 0.65070719
0.53885579 0.22215161 0.65011382
0.56604883 0.51520375 0.70663427
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30138771 0.18616675 0.55202243
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35632975 0.43588960 0.59449666
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19587489 0.40671473 0.51353520
0.26463623 0.07163787 0.35630084
0.15012334 0.07174755 0.63717432
0.01130978 0.14607883 0.33613290
0.89618606 0.23127934 0.65869052
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38203453 0.68868233 0.56430053
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37517233 0.94430759 0.59136711
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18496273 0.86240481 0.51954575
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92219764 0.53806768 0.67953199
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78343585 0.20128799 0.55616369
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92090796 0.42896802 0.58580952
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70370102 0.43655908 0.51436579
0.75610681 0.09888873 0.35983687
0.66604076 0.10623906 0.65250060
0.50556279 0.18734401 0.33793061
0.39225945 0.14846745 0.66248268
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83486516 0.71862398 0.58598248
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88292068 0.97902131 0.59448169
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69068483 0.90699499 0.51917063
0.77352252 0.62341383 0.35978652
0.66612777 0.58355435 0.65586916
0.51748812 0.68283444 0.33422597
0.42152304 0.59638464 0.67620622
0.54996121 0.34941171 0.69379836
0.54066436 0.27052698 0.58242500
0.83167826 0.78099063 0.69950044
0.12067251 0.36654351 0.67302086
0.17804516 0.64852021 0.63060119
0.67096096 0.50864742 0.76552965
0.44310175 0.58514443 0.76961188
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
0.61421387 0.22640263 0.56025891
0.08056641 0.01466971 0.61890730
0.76949222 0.85835971 0.69492958
0.14836548 0.26996902 0.67430047
0.12164605 0.61237233 0.66154002
0.76743246 0.53059787 0.76056331
0.49555896 0.63367367 0.79926956
0.40786867 0.65176850 0.74140069
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94433272 0.85646015 14.26317759
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34334733 3.37602744 12.55785075
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23549768 5.75200720 14.45854523
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35425132 8.17173214 12.63461834
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90894517 1.20604533 14.46255347
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14683803 3.44652204 12.55617802
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94213861 6.40544259 15.27600656
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17282681 8.34612925 12.76641216
9.39834110 3.77550694 15.24455982
5.25078325 2.16471638 15.23065854
5.51576094 5.02031021 16.55480155
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93681829 1.81406839 12.93260484
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47219111 4.24744775 13.92767751
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90866761 3.96315848 12.03093833
2.57870011 0.69806233 8.34730206
1.46284986 0.69913109 14.92751607
0.11020612 1.42343886 7.87481402
8.73272375 2.25365990 15.43159072
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72266671 6.71074100 13.22025224
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65579924 9.20163534 13.85435942
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80233603 8.40354844 12.17175158
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98618891 5.24310366 15.91985801
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63404962 1.96141459 13.02962496
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97362185 4.18000166 13.72415798
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85708792 4.25397137 12.05039713
7.36774671 0.96360343 8.43014304
6.49011430 1.03522740 15.28657526
4.92636561 1.82553998 7.91693019
3.82230160 1.44671434 15.52043223
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13519328 7.00250202 13.72821003
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.60346164 9.53989693 13.92732680
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73025400 8.83804942 12.16296339
7.53745096 6.07474385 8.42896346
6.49096215 5.68634032 15.36549280
5.04256984 6.65375729 7.83013907
4.10745539 5.81136278 15.84194294
5.35899802 3.40477951 16.25408596
5.26840654 2.63610146 13.64486652
8.10413910 7.61022262 16.38767247
1.17587155 3.57171726 15.76731734
1.73492901 6.31938845 14.77352289
6.53805830 4.95642323 17.93458367
4.31772524 5.70183457 18.03022085
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
5.98509650 2.20613968 13.12556646
0.78506488 0.14294635 14.49956217
7.49817843 8.36413169 16.28058782
1.44572071 2.63066452 15.79729564
1.18535804 5.96715194 15.49834790
7.47810747 5.17031544 17.81823385
4.82888509 6.17471902 18.72503149
3.97440284 6.35104083 17.36929812
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1362 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4227818E+04 (-0.2387578E+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 = 46137.52680477
-Hartree energ DENC = -76245.17038349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31494463
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01326352
eigenvalues EBANDS = -1937.92690487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.81764096 eV
energy without entropy = 4227.80437744 energy(sigma->0) = 4227.81321979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4656121E+04 (-0.4560682E+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 = 46137.52680477
-Hartree energ DENC = -76245.17038349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31494463
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01695618
eigenvalues EBANDS = -6594.05208375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.30384525 eV
energy without entropy = -428.32080144 energy(sigma->0) = -428.30949731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139263E+03 (-0.5116622E+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 = 46137.52680477
-Hartree energ DENC = -76245.17038349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31494463
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01632470
eigenvalues EBANDS = -7107.97774121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.23013419 eV
energy without entropy = -942.24645890 energy(sigma->0) = -942.23557576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231113E+02 (-0.1226429E+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 = 46137.52680477
-Hartree energ DENC = -76245.17038349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31494463
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01578689
eigenvalues EBANDS = -7120.28833287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.54126367 eV
energy without entropy = -954.55705056 energy(sigma->0) = -954.54652597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4056456E+00 (-0.4051214E+00)
number of electron 560.0000005 magnetization
augmentation part 51.8876484 magnetization
Broyden mixing:
rms(total) = 0.81103E+01 rms(broyden)= 0.81047E+01
rms(prec ) = 0.84225E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -76245.17038349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31494463
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01565184
eigenvalues EBANDS = -7120.69384338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.94690923 eV
energy without entropy = -954.96256107 energy(sigma->0) = -954.95212651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080163E+03 (-0.4698067E+02)
number of electron 560.0000005 magnetization
augmentation part 42.2516208 magnetization
Broyden mixing:
rms(total) = 0.37464E+01 rms(broyden)= 0.37441E+01
rms(prec ) = 0.37797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -77561.07727182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06113538
PAW double counting = 45825.43724256 -45428.75920019
entropy T*S EENTRO = 0.01421985
eigenvalues EBANDS = -5756.85068772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93058619 eV
energy without entropy = -846.94480603 energy(sigma->0) = -846.93532614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5026120E+00 (-0.1460253E+01)
number of electron 560.0000005 magnetization
augmentation part 41.5636659 magnetization
Broyden mixing:
rms(total) = 0.14563E+01 rms(broyden)= 0.14561E+01
rms(prec ) = 0.14853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.2767 1.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -77781.17416222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.18113339
PAW double counting = 65341.27818225 -64944.26610057
entropy T*S EENTRO = 0.01739931
eigenvalues EBANDS = -5547.70840209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42797418 eV
energy without entropy = -846.44537349 energy(sigma->0) = -846.43377395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3898084E+00 (-0.9958910E-01)
number of electron 560.0000005 magnetization
augmentation part 41.7807316 magnetization
Broyden mixing:
rms(total) = 0.59653E+00 rms(broyden)= 0.59650E+00
rms(prec ) = 0.61545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
1.0842 1.0842 2.5019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -77890.06536032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.09647582
PAW double counting = 75224.89142244 -74827.91726057
entropy T*S EENTRO = 0.03589966
eigenvalues EBANDS = -5442.32331856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03816577 eV
energy without entropy = -846.07406543 energy(sigma->0) = -846.05013232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.8681001E-01 (-0.4405012E-01)
number of electron 560.0000006 magnetization
augmentation part 41.7043533 magnetization
Broyden mixing:
rms(total) = 0.12568E+00 rms(broyden)= 0.12530E+00
rms(prec ) = 0.14081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
2.5044 1.1072 1.1072 0.7312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78032.64766399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04047757
PAW double counting = 83085.60894684 -82689.19354075
entropy T*S EENTRO = 0.05440194
eigenvalues EBANDS = -5305.05795312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95135576 eV
energy without entropy = -846.00575770 energy(sigma->0) = -845.96948974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.8895222E-02 (-0.9538669E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6798101 magnetization
Broyden mixing:
rms(total) = 0.10865E+00 rms(broyden)= 0.10775E+00
rms(prec ) = 0.12525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
2.5343 1.5217 1.0328 1.0328 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78048.42580298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34726684
PAW double counting = 82817.69125937 -82421.25304889
entropy T*S EENTRO = 0.05148651
eigenvalues EBANDS = -5289.59759715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94246054 eV
energy without entropy = -845.99394706 energy(sigma->0) = -845.95962271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.1599804E-01 (-0.2007141E-02)
number of electron 560.0000003 magnetization
augmentation part 41.6709935 magnetization
Broyden mixing:
rms(total) = 0.93950E-01 rms(broyden)= 0.93115E-01
rms(prec ) = 0.10718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
2.5361 1.6114 1.0337 1.0337 0.3752 0.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78071.59491763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66699580
PAW double counting = 82551.91792094 -82155.42064116
entropy T*S EENTRO = 0.07598706
eigenvalues EBANDS = -5266.81578326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92646250 eV
energy without entropy = -846.00244956 energy(sigma->0) = -845.95179152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.9564390E-02 (-0.1124688E-02)
number of electron 560.0000004 magnetization
augmentation part 41.6713201 magnetization
Broyden mixing:
rms(total) = 0.50461E-01 rms(broyden)= 0.50122E-01
rms(prec ) = 0.65441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
2.5477 1.8606 1.0340 1.0340 0.5480 0.5480 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78075.52819379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71230867
PAW double counting = 82467.83756088 -82071.31593059
entropy T*S EENTRO = 0.08113561
eigenvalues EBANDS = -5262.94775465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91689811 eV
energy without entropy = -845.99803372 energy(sigma->0) = -845.94394331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) : 0.1434188E-01 (-0.5158904E-03)
number of electron 560.0000003 magnetization
augmentation part 41.6725188 magnetization
Broyden mixing:
rms(total) = 0.52237E-01 rms(broyden)= 0.52115E-01
rms(prec ) = 0.72266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9817
2.5471 1.8585 1.0341 1.0341 0.5438 0.5438 0.2556 0.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78085.50839119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78315450
PAW double counting = 82335.08603087 -81938.52231269
entropy T*S EENTRO = 0.11090908
eigenvalues EBANDS = -5253.09592256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90255623 eV
energy without entropy = -846.01346531 energy(sigma->0) = -845.93952592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4272896E-02 (-0.4613669E-03)
number of electron 560.0000003 magnetization
augmentation part 41.6726673 magnetization
Broyden mixing:
rms(total) = 0.48811E-01 rms(broyden)= 0.48801E-01
rms(prec ) = 0.68251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0189
2.5526 1.8980 1.0362 1.0362 0.7281 0.7281 0.5211 0.4369 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78085.61750836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78647390
PAW double counting = 82329.76225160 -81933.19819432
entropy T*S EENTRO = 0.10234188
eigenvalues EBANDS = -5252.98616959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90682913 eV
energy without entropy = -846.00917101 energy(sigma->0) = -845.94094309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) :-0.2131572E-02 (-0.1877039E-03)
number of electron 560.0000004 magnetization
augmentation part 41.6732306 magnetization
Broyden mixing:
rms(total) = 0.44240E-01 rms(broyden)= 0.44222E-01
rms(prec ) = 0.61079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
2.5579 1.2011 2.0629 1.0329 1.0329 1.0369 1.0369 0.5957 0.5187 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78087.00063190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79890017
PAW double counting = 82315.90578752 -81919.33536483
entropy T*S EENTRO = 0.09222765
eigenvalues EBANDS = -5251.61385507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90896070 eV
energy without entropy = -846.00118835 energy(sigma->0) = -845.93970325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.4604325E-02 (-0.1723067E-03)
number of electron 560.0000004 magnetization
augmentation part 41.6755761 magnetization
Broyden mixing:
rms(total) = 0.39043E-01 rms(broyden)= 0.38914E-01
rms(prec ) = 0.48925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
1.4622 2.6610 2.2875 1.0529 1.0529 1.0053 1.0053 0.8067 0.8067 0.4963
0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78100.84787551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87512681
PAW double counting = 82194.98484544 -81798.36909842
entropy T*S EENTRO = 0.07047792
eigenvalues EBANDS = -5237.87101703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91356502 eV
energy without entropy = -845.98404295 energy(sigma->0) = -845.93705766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) :-0.1508182E-01 (-0.2176729E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6784045 magnetization
Broyden mixing:
rms(total) = 0.64062E-01 rms(broyden)= 0.63960E-01
rms(prec ) = 0.71511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
1.5339 2.6433 2.2702 0.9948 0.9948 1.0454 1.0454 0.8077 0.8077 0.4792
0.2343 0.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78113.80524209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94186453
PAW double counting = 82141.46041407 -81744.81105525
entropy T*S EENTRO = 0.05699092
eigenvalues EBANDS = -5225.01559478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92864684 eV
energy without entropy = -845.98563776 energy(sigma->0) = -845.94764381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4092541E-02 (-0.2771319E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6777067 magnetization
Broyden mixing:
rms(total) = 0.76911E-01 rms(broyden)= 0.76893E-01
rms(prec ) = 0.84281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0572
1.4755 2.6484 2.2354 1.0837 1.0837 1.0337 1.0337 0.8033 0.8033 0.5066
0.5066 0.2343 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78114.48490746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94451971
PAW double counting = 82140.69895144 -81744.05229041
entropy T*S EENTRO = 0.05212152
eigenvalues EBANDS = -5224.33510993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93273938 eV
energy without entropy = -845.98486090 energy(sigma->0) = -845.95011322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1106589E-02 (-0.3660748E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6779202 magnetization
Broyden mixing:
rms(total) = 0.82550E-01 rms(broyden)= 0.82546E-01
rms(prec ) = 0.89723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0349
1.4610 2.6459 2.2500 0.5676 1.1423 1.1423 1.0400 1.0400 0.8402 0.8402
0.5027 0.5027 0.2343 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78115.07510133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94785997
PAW double counting = 82147.57725291 -81750.93057895
entropy T*S EENTRO = 0.05652940
eigenvalues EBANDS = -5223.75378373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93384597 eV
energy without entropy = -845.99037537 energy(sigma->0) = -845.95268910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) :-0.5894297E-02 (-0.1706665E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6772477 magnetization
Broyden mixing:
rms(total) = 0.89198E-01 rms(broyden)= 0.89197E-01
rms(prec ) = 0.96886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
1.6625 2.6829 2.4399 1.1796 1.1796 1.1224 1.1224 0.9512 0.9512 0.9321
0.9321 0.2343 0.5220 0.5220 0.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78116.34901844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95488622
PAW double counting = 82148.70894867 -81752.06177330
entropy T*S EENTRO = 0.05721921
eigenvalues EBANDS = -5222.49397838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93974027 eV
energy without entropy = -845.99695948 energy(sigma->0) = -845.95881334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) : 0.1657597E-01 (-0.1135942E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6789742 magnetization
Broyden mixing:
rms(total) = 0.67149E-01 rms(broyden)= 0.67138E-01
rms(prec ) = 0.73310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
1.7240 2.6938 2.4318 1.3416 1.3416 0.9439 0.9439 1.1269 1.1269 0.9177
0.9177 0.5216 0.5216 0.2343 0.3902 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78116.53201746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95401406
PAW double counting = 82113.58047833 -81716.92832197
entropy T*S EENTRO = 0.05121956
eigenvalues EBANDS = -5222.29251258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92316430 eV
energy without entropy = -845.97438386 energy(sigma->0) = -845.94023749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.5414508E-02 (-0.1455579E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6773512 magnetization
Broyden mixing:
rms(total) = 0.45966E-01 rms(broyden)= 0.45957E-01
rms(prec ) = 0.51525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.8366 2.7475 2.4592 1.4846 1.4846 1.1454 1.1454 1.1158 1.1158 0.8728
0.8728 0.7083 0.2343 0.5645 0.5645 0.5195 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78117.27986565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95904823
PAW double counting = 82112.32087578 -81715.66874606
entropy T*S EENTRO = 0.04981616
eigenvalues EBANDS = -5221.54285402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91774979 eV
energy without entropy = -845.96756596 energy(sigma->0) = -845.93435518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4182
total energy-change (2. order) :-0.2788782E-02 (-0.4261139E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6769580 magnetization
Broyden mixing:
rms(total) = 0.38684E-01 rms(broyden)= 0.38679E-01
rms(prec ) = 0.44495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
1.9069 2.8480 2.4675 1.5393 1.5393 1.2538 1.2538 1.1135 1.1135 0.9026
0.9026 0.7688 0.7688 0.2343 0.5395 0.5395 0.5168 0.4517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78124.49455916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98066647
PAW double counting = 82109.79968926 -81713.13903010
entropy T*S EENTRO = 0.04854789
eigenvalues EBANDS = -5214.35982869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92053858 eV
energy without entropy = -845.96908646 energy(sigma->0) = -845.93672120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) :-0.1097273E-01 (-0.1397724E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6765564 magnetization
Broyden mixing:
rms(total) = 0.44309E-01 rms(broyden)= 0.44295E-01
rms(prec ) = 0.51761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
2.9424 2.4866 1.6719 1.6719 1.4451 1.4451 1.5980 1.5980 1.0986 1.0986
0.9158 0.9158 0.8516 0.8516 0.2343 0.5286 0.5286 0.5083 0.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78131.43674523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99994117
PAW double counting = 82114.05685593 -81717.39483261
entropy T*S EENTRO = 0.04762571
eigenvalues EBANDS = -5207.44833204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93151130 eV
energy without entropy = -845.97913702 energy(sigma->0) = -845.94738654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.1747117E-01 (-0.2180234E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6795158 magnetization
Broyden mixing:
rms(total) = 0.36409E-01 rms(broyden)= 0.36371E-01
rms(prec ) = 0.40512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2325
2.2656 2.2656 3.0169 2.4912 1.4295 1.4295 1.5398 1.5398 1.1092 1.1092
0.9220 0.9220 0.8973 0.8973 0.2343 0.5538 0.5538 0.5192 0.5192 0.4347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78128.34320533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99812726
PAW double counting = 82128.66798249 -81731.98692124
entropy T*S EENTRO = 0.05553088
eigenvalues EBANDS = -5210.54952995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91404013 eV
energy without entropy = -845.96957101 energy(sigma->0) = -845.93255043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4551
total energy-change (2. order) :-0.3038634E-02 ( 0.2782277E-02)
number of electron 560.0000006 magnetization
augmentation part 41.6798403 magnetization
Broyden mixing:
rms(total) = 0.18750E+00 rms(broyden)= 0.18670E+00
rms(prec ) = 0.21578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
3.0376 2.1994 2.1994 2.4903 1.4275 1.4275 1.5566 1.5566 1.1139 1.1139
0.9227 0.9227 0.9051 0.9051 0.2343 0.5535 0.5535 0.5036 0.5036 0.4408
0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78126.54279907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01838989
PAW double counting = 82145.42487869 -81748.74416537
entropy T*S EENTRO = 0.11904891
eigenvalues EBANDS = -5212.43640758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91707877 eV
energy without entropy = -846.03612768 energy(sigma->0) = -845.95676174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1859833E-01 (-0.6389230E-03)
number of electron 560.0000004 magnetization
augmentation part 41.6773069 magnetization
Broyden mixing:
rms(total) = 0.63802E-01 rms(broyden)= 0.62595E-01
rms(prec ) = 0.68190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
3.1873 1.9180 1.9180 2.5489 1.4740 1.4740 2.0072 1.1783 1.1783 1.0276
1.0276 0.9981 0.9981 0.7927 0.5927 0.5927 0.2343 0.5208 0.5208 0.5026
0.4293 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78131.49411517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02789862
PAW double counting = 82155.69372636 -81759.01087396
entropy T*S EENTRO = 0.09621699
eigenvalues EBANDS = -5207.45530905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89848044 eV
energy without entropy = -845.99469743 energy(sigma->0) = -845.93055277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) :-0.1711512E-01 (-0.2407236E-01)
number of electron 560.0000005 magnetization
augmentation part 41.6771868 magnetization
Broyden mixing:
rms(total) = 0.21327E-01 rms(broyden)= 0.20778E-01
rms(prec ) = 0.23021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
3.4346 2.6144 1.7324 1.7324 1.5189 1.5189 1.9370 1.3225 1.3225 1.1274
1.0629 1.0629 0.8906 0.8906 0.7640 0.7640 0.2343 0.5036 0.5036 0.5229
0.5229 0.4401 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78140.43172733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03601064
PAW double counting = 82161.21390840 -81764.53342342
entropy T*S EENTRO = 0.06222203
eigenvalues EBANDS = -5198.50656164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91559556 eV
energy without entropy = -845.97781759 energy(sigma->0) = -845.93633623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) :-0.9048341E-02 (-0.2280289E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6769686 magnetization
Broyden mixing:
rms(total) = 0.27621E-01 rms(broyden)= 0.27552E-01
rms(prec ) = 0.30955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
3.8269 1.6933 1.6933 2.5584 1.5230 1.5230 2.1062 1.3948 1.3948 1.1501
1.1188 1.1188 0.8395 0.8395 0.8651 0.8651 0.2343 0.5487 0.5487 0.5372
0.5372 0.5099 0.4354 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78147.68205798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04405881
PAW double counting = 82155.18057317 -81758.50470392
entropy T*S EENTRO = 0.05142931
eigenvalues EBANDS = -5191.25791905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92464390 eV
energy without entropy = -845.97607321 energy(sigma->0) = -845.94178700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5464713E-02 (-0.2131058E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6776094 magnetization
Broyden mixing:
rms(total) = 0.34294E-01 rms(broyden)= 0.34283E-01
rms(prec ) = 0.38294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1448
3.8485 2.5869 1.6829 1.6829 1.5232 1.5232 1.9675 1.6485 1.6485 1.0749
1.0749 1.0837 0.8455 0.8455 0.8635 0.8635 0.5553 0.5553 0.2343 0.5330
0.5330 0.5107 0.4386 0.3259 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78151.84244782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05463803
PAW double counting = 82172.33633639 -81775.66650038
entropy T*S EENTRO = 0.05038734
eigenvalues EBANDS = -5187.10649793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93010861 eV
energy without entropy = -845.98049595 energy(sigma->0) = -845.94690439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2307914E-02 (-0.6391099E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6770444 magnetization
Broyden mixing:
rms(total) = 0.36393E-01 rms(broyden)= 0.36390E-01
rms(prec ) = 0.40733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
4.0787 2.5678 1.6894 1.6894 1.5226 1.5226 2.0140 1.6460 1.6460 1.0368
1.0368 1.0291 1.0291 0.6408 0.6408 0.8122 0.8122 0.7399 0.2343 0.5422
0.5422 0.5456 0.5456 0.5116 0.4365 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78152.63025355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05366780
PAW double counting = 82170.55071761 -81773.88500731
entropy T*S EENTRO = 0.05010931
eigenvalues EBANDS = -5186.31562615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93241653 eV
energy without entropy = -845.98252583 energy(sigma->0) = -845.94911963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1093238E-02 (-0.5836949E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6772771 magnetization
Broyden mixing:
rms(total) = 0.35313E-01 rms(broyden)= 0.35313E-01
rms(prec ) = 0.39322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
4.8402 2.7043 1.6983 1.6983 1.5240 1.5240 2.0664 1.8929 1.4055 1.4055
0.9557 0.9557 1.0812 1.0812 0.9418 0.9418 0.8007 0.8007 0.6511 0.6511
0.2343 0.5247 0.5247 0.5080 0.4315 0.4709 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78153.08322277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05662108
PAW double counting = 82170.40575144 -81773.74057630
entropy T*S EENTRO = 0.05043095
eigenvalues EBANDS = -5185.86430345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93132329 eV
energy without entropy = -845.98175424 energy(sigma->0) = -845.94813361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) : 0.3283213E-02 (-0.3786085E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6768443 magnetization
Broyden mixing:
rms(total) = 0.26577E-01 rms(broyden)= 0.26569E-01
rms(prec ) = 0.29716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
5.7578 2.6923 1.6974 1.6974 1.5239 1.5239 2.2282 1.9329 1.4210 1.4210
1.1477 1.1477 1.0775 1.0775 0.8257 0.8257 0.8413 0.8413 0.6568 0.6568
0.2343 0.5603 0.5603 0.5125 0.5125 0.5048 0.4335 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78153.65141946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06355589
PAW double counting = 82174.06207029 -81777.40127380
entropy T*S EENTRO = 0.05487074
eigenvalues EBANDS = -5185.29981950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92804008 eV
energy without entropy = -845.98291082 energy(sigma->0) = -845.94633032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.8173304E-03 (-0.8875064E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6758475 magnetization
Broyden mixing:
rms(total) = 0.21978E-01 rms(broyden)= 0.21971E-01
rms(prec ) = 0.24819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
5.8866 2.7015 1.6970 1.6970 1.5238 1.5238 2.2645 1.9846 1.2950 1.2950
1.2100 1.2100 1.0731 1.0731 0.8427 0.8427 0.8035 0.8035 0.6851 0.6851
0.2343 0.5808 0.5808 0.5154 0.5154 0.5050 0.4335 0.1695 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78154.60924693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06617105
PAW double counting = 82176.91361718 -81780.25645665
entropy T*S EENTRO = 0.05583803
eigenvalues EBANDS = -5184.34275585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92885741 eV
energy without entropy = -845.98469544 energy(sigma->0) = -845.94747008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.7741567E-04 (-0.2246182E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6758561 magnetization
Broyden mixing:
rms(total) = 0.20702E-01 rms(broyden)= 0.20701E-01
rms(prec ) = 0.23473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
5.8930 2.7593 1.6964 1.6964 2.3816 1.5240 1.5240 1.6806 1.4960 1.4960
0.8074 0.8074 1.0313 1.0313 1.0695 1.0695 0.8197 0.8197 0.8333 0.8333
0.6064 0.6064 0.2343 0.5478 0.5478 0.5076 0.5076 0.5043 0.4332 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78154.88476394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06465351
PAW double counting = 82178.18651534 -81781.53066809
entropy T*S EENTRO = 0.05402358
eigenvalues EBANDS = -5184.06267099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92893482 eV
energy without entropy = -845.98295840 energy(sigma->0) = -845.94694268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.1619198E-03 (-0.4404925E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6761598 magnetization
Broyden mixing:
rms(total) = 0.18684E-01 rms(broyden)= 0.18684E-01
rms(prec ) = 0.21325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
6.0916 1.6962 1.6962 2.6971 1.5241 1.5241 2.4442 1.5912 1.5912 0.9890
0.9890 1.3892 1.3892 1.1128 0.9941 0.9941 0.9336 0.9336 0.8418 0.8418
0.6577 0.6577 0.2343 0.6655 0.5147 0.5147 0.5307 0.5137 0.4314 0.4494
0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78154.99460692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06350987
PAW double counting = 82179.75997737 -81783.10491680
entropy T*S EENTRO = 0.05303777
eigenvalues EBANDS = -5183.94974995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92877290 eV
energy without entropy = -845.98181067 energy(sigma->0) = -845.94645216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) :-0.5898410E-03 (-0.4479940E-05)
number of electron 560.0000005 magnetization
augmentation part 41.6761148 magnetization
Broyden mixing:
rms(total) = 0.18936E-01 rms(broyden)= 0.18935E-01
rms(prec ) = 0.21652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
6.3417 2.9470 1.6961 1.6961 1.5243 1.5243 2.4546 2.1307 2.1307 1.1763
1.1763 1.3075 1.3075 0.9908 0.9908 1.0794 1.0794 0.8575 0.8575 0.6403
0.6403 0.8139 0.7506 0.7506 0.2343 0.5084 0.5084 0.5219 0.5219 0.4986
0.4328 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.37083619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06447750
PAW double counting = 82179.78292522 -81783.12978169
entropy T*S EENTRO = 0.05209438
eigenvalues EBANDS = -5183.57221772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92936274 eV
energy without entropy = -845.98145712 energy(sigma->0) = -845.94672754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) : 0.3324074E-03 (-0.6171910E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6759395 magnetization
Broyden mixing:
rms(total) = 0.16110E-01 rms(broyden)= 0.16110E-01
rms(prec ) = 0.18628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
6.2998 1.6961 1.6961 2.9140 1.5243 1.5243 2.4323 2.1900 2.1900 1.1975
1.1975 1.2612 1.2612 1.0377 1.0377 1.0819 1.0819 0.8257 0.8257 0.7989
0.7669 0.7669 0.6368 0.6368 0.2343 0.5078 0.5078 0.5270 0.5270 0.4329
0.5010 0.1695 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.33099128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06404425
PAW double counting = 82178.62172374 -81781.97003617
entropy T*S EENTRO = 0.05137296
eigenvalues EBANDS = -5183.60911958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92903033 eV
energy without entropy = -845.98040329 energy(sigma->0) = -845.94615465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.9489324E-04 (-0.9872078E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6762130 magnetization
Broyden mixing:
rms(total) = 0.14175E-01 rms(broyden)= 0.14174E-01
rms(prec ) = 0.16658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
6.3124 2.9217 1.6961 1.6961 1.5243 1.5243 2.4349 2.1751 2.1751 1.1962
1.1962 1.2632 1.2632 1.0310 1.0310 1.0823 1.0823 0.8253 0.8253 0.8055
0.7722 0.7722 0.6373 0.6373 0.2343 0.5078 0.5078 0.5273 0.5273 0.5014
0.4329 0.0720 0.1695 0.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.24519749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06332020
PAW double counting = 82177.98698661 -81781.33472219
entropy T*S EENTRO = 0.05127165
eigenvalues EBANDS = -5183.69456999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92893544 eV
energy without entropy = -845.98020710 energy(sigma->0) = -845.94602599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.2308655E-04 (-0.6371164E-05)
number of electron 560.0000005 magnetization
augmentation part 41.6761292 magnetization
Broyden mixing:
rms(total) = 0.14028E-01 rms(broyden)= 0.14028E-01
rms(prec ) = 0.16517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
6.4450 3.0206 1.6961 1.6961 2.4109 1.5243 1.5243 1.9246 1.9246 1.1906
1.1906 1.4227 1.4227 0.9824 0.9824 1.0708 1.0708 0.8253 0.8253 0.8365
0.7931 0.7931 0.6408 0.6408 0.5078 0.5078 0.5231 0.5231 0.5007 0.2343
0.4329 0.2805 0.2805 0.1695 0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.25205951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06329734
PAW double counting = 82178.04430787 -81781.39212157
entropy T*S EENTRO = 0.05127812
eigenvalues EBANDS = -5183.68763654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92895853 eV
energy without entropy = -845.98023665 energy(sigma->0) = -845.94605124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5675396E-04 (-0.2702455E-06)
number of electron 560.0000005 magnetization
augmentation part 41.6761163 magnetization
Broyden mixing:
rms(total) = 0.14268E-01 rms(broyden)= 0.14268E-01
rms(prec ) = 0.16770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
6.3876 2.8612 2.4338 2.4338 1.6961 1.6961 2.4103 1.5243 1.5243 1.2444
1.2444 0.5896 1.2590 1.2590 0.8946 0.8946 1.1592 0.8893 0.8893 0.9570
0.9570 0.8321 0.8321 0.6520 0.6520 0.7652 0.7652 0.2343 0.5090 0.5090
0.5173 0.5173 0.4998 0.4328 0.1695 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.29730023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06369808
PAW double counting = 82177.65197126 -81781.00037790
entropy T*S EENTRO = 0.05133842
eigenvalues EBANDS = -5183.64232066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92901528 eV
energy without entropy = -845.98035370 energy(sigma->0) = -845.94612809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) : 0.1305121E-03 (-0.2629959E-05)
number of electron 560.0000005 magnetization
augmentation part 41.6760489 magnetization
Broyden mixing:
rms(total) = 0.13375E-01 rms(broyden)= 0.13375E-01
rms(prec ) = 0.15844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
6.4392 1.6960 1.6960 2.8392 1.5243 1.5243 2.3072 2.3072 2.4057 1.6071
1.6071 0.7789 1.0347 1.0347 1.3683 1.3683 1.1757 0.9547 0.9547 0.9718
0.8557 0.8557 0.6464 0.6464 0.8003 0.8003 0.7235 0.7235 0.2343 0.5110
0.5110 0.5130 0.5130 0.4989 0.4328 0.1695 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.23405853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06283646
PAW double counting = 82178.12138629 -81781.46868056
entropy T*S EENTRO = 0.05115755
eigenvalues EBANDS = -5183.70550174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92888477 eV
energy without entropy = -845.98004232 energy(sigma->0) = -845.94593729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.3986250E-05 (-0.1248471E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6762731 magnetization
Broyden mixing:
rms(total) = 0.12808E-01 rms(broyden)= 0.12808E-01
rms(prec ) = 0.15269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
6.5869 3.1918 3.1918 2.7955 1.6960 1.6960 2.3855 1.5243 1.5243 1.7018
1.7018 1.4246 1.4246 0.8629 1.0748 1.0748 1.0264 1.0264 1.0374 1.0374
0.8207 0.8207 0.6470 0.6470 0.7813 0.7813 0.7399 0.2343 0.6362 0.6362
0.5089 0.5089 0.5170 0.5170 0.4328 0.4992 0.1695 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.19456253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06121800
PAW double counting = 82178.86880226 -81782.21380592
entropy T*S EENTRO = 0.05101721
eigenvalues EBANDS = -5183.74553353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92888876 eV
energy without entropy = -845.97990597 energy(sigma->0) = -845.94589449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) :-0.7748561E-03 (-0.2221955E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6764152 magnetization
Broyden mixing:
rms(total) = 0.14681E-01 rms(broyden)= 0.14680E-01
rms(prec ) = 0.17274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
6.8215 3.6487 3.6487 2.7764 1.6960 1.6960 2.3643 2.3643 1.5243 1.5243
0.9070 1.3059 1.3059 1.0858 1.0858 1.4235 1.0247 1.0247 0.9834 0.9834
0.8353 0.8353 0.8877 0.6486 0.6486 0.7102 0.7102 0.7769 0.7417 0.7417
0.2343 0.5107 0.5107 0.5134 0.5134 0.4990 0.4328 0.1695 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.28423915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05618850
PAW double counting = 82181.19836126 -81784.53827360
entropy T*S EENTRO = 0.05047407
eigenvalues EBANDS = -5183.65615044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92966361 eV
energy without entropy = -845.98013768 energy(sigma->0) = -845.94648830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) :-0.8535658E-03 (-0.9152180E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6771955 magnetization
Broyden mixing:
rms(total) = 0.17776E-01 rms(broyden)= 0.17775E-01
rms(prec ) = 0.20603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
6.8085 3.6166 3.6166 1.6960 1.6960 2.7689 2.3461 2.3461 1.5243 1.5243
0.8989 1.3105 1.3105 1.4529 1.0854 1.0854 1.0184 1.0184 1.0018 1.0018
0.8365 0.8365 0.1008 0.9147 0.6486 0.6486 0.7094 0.7094 0.7599 0.7157
0.7157 0.2343 0.5107 0.5107 0.5133 0.5133 0.4990 0.4328 0.1695 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.41343755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05310362
PAW double counting = 82182.48824200 -81785.82578937
entropy T*S EENTRO = 0.05021062
eigenvalues EBANDS = -5183.52682226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93051718 eV
energy without entropy = -845.98072780 energy(sigma->0) = -845.94725405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.9454089E-04 (-0.6777090E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6773050 magnetization
Broyden mixing:
rms(total) = 0.17907E-01 rms(broyden)= 0.17907E-01
rms(prec ) = 0.20743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
6.7933 3.5928 3.5928 2.7488 1.6960 1.6960 2.3488 2.3488 1.5243 1.5243
0.9048 1.5314 1.3081 1.3081 1.0862 1.0862 1.0162 1.0162 0.9856 0.9856
0.8370 0.8370 0.8308 0.8308 0.6486 0.6486 0.6987 0.6987 0.7178 0.7178
0.2343 0.5109 0.5109 0.5130 0.5130 0.4991 0.4328 0.1683 0.1683 0.1695
0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.36720613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05337974
PAW double counting = 82182.20343902 -81785.54129132
entropy T*S EENTRO = 0.05024755
eigenvalues EBANDS = -5183.57296726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93042264 eV
energy without entropy = -845.98067019 energy(sigma->0) = -845.94717182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.8644567E-04 (-0.1524208E-05)
number of electron 560.0000005 magnetization
augmentation part 41.6773151 magnetization
Broyden mixing:
rms(total) = 0.18056E-01 rms(broyden)= 0.18056E-01
rms(prec ) = 0.20915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
6.8111 3.5523 3.5523 1.6960 1.6960 2.7668 2.3752 2.3752 1.5243 1.5243
0.9113 1.5158 1.3077 1.3077 1.0863 1.0863 0.3447 0.3447 0.9993 0.9993
0.9982 0.9982 0.8403 0.8403 0.6484 0.6484 0.8211 0.8211 0.6953 0.6953
0.7266 0.7266 0.5107 0.5107 0.5133 0.5133 0.4990 0.4328 0.2343 0.1398
0.1695 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.39123436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05318266
PAW double counting = 82182.28880743 -81785.62668673
entropy T*S EENTRO = 0.05023384
eigenvalues EBANDS = -5183.54878769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93050908 eV
energy without entropy = -845.98074292 energy(sigma->0) = -845.94725369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.3369878E-04 (-0.7022754E-06)
number of electron 560.0000005 magnetization
augmentation part 41.6773366 magnetization
Broyden mixing:
rms(total) = 0.18211E-01 rms(broyden)= 0.18211E-01
rms(prec ) = 0.21086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
6.8029 3.5543 3.5543 2.7635 2.3756 2.3756 1.6960 1.6960 1.5243 1.5243
1.5179 0.9106 1.3071 1.3071 1.0865 1.0865 0.9979 0.9979 1.0002 1.0002
0.8398 0.8398 0.6485 0.6485 0.8231 0.8231 0.6957 0.6957 0.7246 0.7246
0.3397 0.3397 0.1209 0.5107 0.5107 0.5133 0.5133 0.4990 0.4328 0.2343
0.1684 0.1695 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.40595400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05312145
PAW double counting = 82182.23164431 -81785.56954596
entropy T*S EENTRO = 0.05022952
eigenvalues EBANDS = -5183.53401386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93054278 eV
energy without entropy = -845.98077230 energy(sigma->0) = -845.94728596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.8792114E-05 (-0.1584518E-06)
number of electron 560.0000005 magnetization
augmentation part 41.6773366 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46137.52680477
-Hartree energ DENC = -78155.40404951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05309101
PAW double counting = 82182.20998942 -81785.54789311
entropy T*S EENTRO = 0.05023104
eigenvalues EBANDS = -5183.53587858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93053399 eV
energy without entropy = -845.98076503 energy(sigma->0) = -845.94727767
--------------------------------------------------------------------------------------------------------
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 -90.1177 2 -90.2143 3 -89.8505 4 -90.0639 5 -89.7406
6 -90.2324 7 -89.9586 8 -89.9926 9 -90.1579 10 -89.5110
11 -90.0606 12 -90.1709 13 -90.2281 14 -89.9378 15 -90.2696
16 -90.1978 17 -90.8382 18 -90.0633 19 -90.1172 20 -90.2067
21 -90.1298 22 -90.0599 23 -90.0936 24 -90.2734 25 -90.0522
26 -90.2964 27 -90.2117 28 -90.9354 29 -90.4435 30 -90.2153
31 -90.4065 32 -75.6739 33 -76.0845 34 -76.1143 35 -75.5892
36 -76.6112 37 -75.8636 38 -76.1087 39 -75.3752 40 -76.1181
41 -75.9420 42 -76.1329 43 -75.2970 44 -76.0547 45 -75.9902
46 -76.0685 47 -76.3892 48 -75.6236 49 -75.7079 50 -76.0748
51 -75.6930 52 -76.6061 53 -75.9794 54 -76.1288 55 -75.8413
56 -76.1177 57 -75.9944 58 -76.1374 59 -76.0221 60 -75.9808
61 -75.9529 62 -76.1833 63 -75.6122 64 -76.2634 65 -76.1086
66 -76.5858 67 -76.6269 68 -76.1971 69 -76.0807 70 -76.2714
71 -76.1469 72 -76.0404 73 -76.1116 74 -76.2225 75 -76.1322
76 -76.3511 77 -76.1578 78 -75.9615 79 -75.6187 80 -75.8705
81 -76.0780 82 -76.1672 83 -76.6287 84 -76.0153 85 -76.1311
86 -76.5974 87 -76.1554 88 -76.2608 89 -76.1086 90 -76.1810
91 -76.0449 92 -75.5723 93 -76.0658 94 -75.4065 95 -75.9336
96 -76.0879 97 -75.9932 98 -76.0220 99 -75.5052 100 -75.2721
101 -77.4315 102 -39.1221 103 -40.8292 104 -39.1202 105 -40.8169
106 -39.0797 107 -40.8419 108 -39.1046 109 -40.8486 110 -40.0570
111 -40.0244 112 -40.2908 113 -39.9069 114 -39.6436 115 -39.5838
116 -40.8528 117 -40.4782
E-fermi : -1.9414 XC(G=0): -6.1336 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3286 2.00000
2 -22.0632 2.00000
3 -21.7505 2.00000
4 -21.5609 2.00000
5 -21.4752 2.00000
6 -21.4490 2.00000
7 -21.4392 2.00000
8 -21.3784 2.00000
9 -21.3681 2.00000
10 -21.3330 2.00000
11 -21.3062 2.00000
12 -21.2407 2.00000
13 -21.2302 2.00000
14 -21.1797 2.00000
15 -20.9739 2.00000
16 -20.9061 2.00000
17 -20.8972 2.00000
18 -20.8825 2.00000
19 -20.8753 2.00000
20 -20.8333 2.00000
21 -20.8002 2.00000
22 -20.7643 2.00000
23 -20.6643 2.00000
24 -20.6230 2.00000
25 -20.4704 2.00000
26 -20.4467 2.00000
27 -20.4044 2.00000
28 -20.3809 2.00000
29 -20.3713 2.00000
30 -20.3478 2.00000
31 -20.3005 2.00000
32 -20.2445 2.00000
33 -20.2394 2.00000
34 -20.1983 2.00000
35 -20.1573 2.00000
36 -20.1205 2.00000
37 -20.0058 2.00000
38 -19.9769 2.00000
39 -19.9653 2.00000
40 -19.9033 2.00000
41 -19.8796 2.00000
42 -19.8546 2.00000
43 -19.8296 2.00000
44 -19.8179 2.00000
45 -19.8023 2.00000
46 -19.7955 2.00000
47 -19.7876 2.00000
48 -19.7863 2.00000
49 -19.7762 2.00000
50 -19.7620 2.00000
51 -19.7496 2.00000
52 -19.7462 2.00000
53 -19.7374 2.00000
54 -19.7354 2.00000
55 -19.7260 2.00000
56 -19.7233 2.00000
57 -19.6995 2.00000
58 -19.6937 2.00000
59 -19.6903 2.00000
60 -19.6844 2.00000
61 -19.6376 2.00000
62 -19.6231 2.00000
63 -19.5781 2.00000
64 -19.5399 2.00000
65 -19.5002 2.00000
66 -19.4738 2.00000
67 -19.4500 2.00000
68 -19.2666 2.00000
69 -19.1581 2.00000
70 -18.8960 2.00000
71 -11.5532 2.00000
72 -11.0960 2.00000
73 -10.8731 2.00000
74 -10.8648 2.00000
75 -10.7748 2.00000
76 -10.7470 2.00000
77 -10.6896 2.00000
78 -10.6672 2.00000
79 -10.5595 2.00000
80 -10.4783 2.00000
81 -10.2760 2.00000
82 -10.0980 2.00000
83 -10.0948 2.00000
84 -10.0834 2.00000
85 -9.8435 2.00000
86 -9.7314 2.00000
87 -9.7178 2.00000
88 -9.6718 2.00000
89 -9.6498 2.00000
90 -9.5982 2.00000
91 -9.4703 2.00000
92 -9.2814 2.00000
93 -9.1866 2.00000
94 -9.0286 2.00000
95 -8.9293 2.00000
96 -8.8966 2.00000
97 -8.8285 2.00000
98 -8.7210 2.00000
99 -8.6609 2.00000
100 -8.6190 2.00000
101 -8.6018 2.00000
102 -8.5266 2.00000
103 -8.4527 2.00000
104 -8.2237 2.00000
105 -8.1610 2.00000
106 -8.1527 2.00000
107 -8.1412 2.00000
108 -8.1321 2.00000
109 -8.1057 2.00000
110 -8.0160 2.00000
111 -8.0016 2.00000
112 -7.9700 2.00000
113 -7.9433 2.00000
114 -7.9329 2.00000
115 -7.9058 2.00000
116 -7.8487 2.00000
117 -7.8163 2.00000
118 -7.7816 2.00000
119 -7.7561 2.00000
120 -7.7342 2.00000
121 -7.7121 2.00000
122 -7.6297 2.00000
123 -7.6087 2.00000
124 -7.6045 2.00000
125 -7.5753 2.00000
126 -7.5662 2.00000
127 -7.5386 2.00000
128 -7.5119 2.00000
129 -7.4641 2.00000
130 -7.4280 2.00000
131 -7.4156 2.00000
132 -7.3825 2.00000
133 -7.3631 2.00000
134 -7.3109 2.00000
135 -7.2557 2.00000
136 -7.1260 2.00000
137 -7.0276 2.00000
138 -6.8236 2.00000
139 -6.7412 2.00000
140 -6.6930 2.00000
141 -6.5676 2.00000
142 -6.2390 2.00000
143 -6.1402 2.00000
144 -5.8713 2.00000
145 -5.8539 2.00000
146 -5.7984 2.00000
147 -5.6212 2.00000
148 -5.5253 2.00000
149 -5.4927 2.00000
150 -5.4723 2.00000
151 -5.4508 2.00000
152 -5.4226 2.00000
153 -5.3857 2.00000
154 -5.3479 2.00000
155 -5.3322 2.00000
156 -5.3084 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57653.01813 57467.80366-68983.48357 -18.22710 346.28126 -115.42686
Hartree 67713.84525 67257.41286-56819.36791 30.83356 371.93525 -50.05476
E(xc) -2610.91507 -2609.34031 -2610.72193 0.74661 -0.20145 -0.41783
Local ************************117897.72940 7.45555 -733.13314 131.35791
n-local -802.81667 -796.72088 -782.67512 -10.18282 -3.06940 0.22825
augment 336.20960 331.24613 330.02186 -0.05984 1.28811 2.06034
Kinetic 10544.61173 10464.40372 10443.68342 -2.23631 19.08866 32.14442
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2204740 -25.4443526 -41.2166532 8.3296406 2.1892945 -0.1085260
in kB -12.4029024 -18.3260821 -29.6859498 5.9993539 1.5768211 -0.0781649
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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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-----------------------------------------------------------------------------------------------
-.109E+03 -.886E+02 0.849E+02 0.568E-13 -.199E-12 0.233E-11 0.109E+03 0.886E+02 -.933E+02 0.604E-01 0.144E+00 0.848E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.014157 0.141140 0.259679
3.61639 1.20186 7.19583 -0.067084 -0.045158 0.107204
2.94433 0.85646 14.26318 0.023026 0.058058 -0.113259
0.95336 3.86737 3.50655 -0.010930 -0.029151 0.124178
0.88511 3.71588 10.83686 -0.082452 0.475435 -0.462607
3.39957 3.60760 5.35624 0.000009 0.009094 0.083499
3.34335 3.37603 12.55785 -0.170165 -0.116998 0.253798
1.23036 6.14443 8.94875 -0.127624 -0.229810 0.430254
3.67381 6.07690 7.18436 -0.026380 -0.001387 0.227316
3.23550 5.75201 14.45855 0.080843 0.077154 0.174351
1.08088 8.72505 3.43409 0.002066 -0.020558 0.115228
0.83505 8.52989 10.86021 0.425873 -0.231167 0.131206
3.47900 8.48857 5.35309 0.003184 -0.042914 0.102302
3.35425 8.17173 12.63462 -0.018035 -0.072405 0.055107
6.06295 1.68164 9.06016 0.020801 -0.023762 -0.036182
8.44711 0.95776 7.22042 0.089176 -0.002978 0.071545
7.90895 1.20605 14.46255 -0.089707 0.005584 0.038911
5.78885 3.58967 3.47989 0.043468 -0.033916 0.116958
5.82152 4.13223 10.79981 -0.308195 0.820157 -0.077166
8.22723 3.38064 5.37634 0.018503 0.039050 0.081734
8.14684 3.44652 12.55618 -0.058695 0.001773 0.040793
6.13485 6.60862 9.02305 -0.071712 -0.059273 0.287107
8.50944 5.88563 7.14719 0.090566 0.042255 0.206359
7.94214 6.40544 15.27601 -0.060147 -0.067932 0.014625
5.86005 8.46696 3.45793 0.044100 -0.002635 0.134621
5.72428 9.00627 10.85230 0.271198 -0.683517 0.683383
8.32562 8.27961 5.30484 -0.010801 -0.003322 0.071276
8.17283 8.34613 12.76641 -0.026096 -0.083734 0.180175
9.39834 3.77551 15.24456 -0.036277 0.086953 0.090775
5.25078 2.16472 15.23066 0.027576 0.123581 0.093962
5.51576 5.02031 16.55480 0.107591 0.163905 0.003793
0.67119 0.16173 2.42132 0.008633 0.009439 -0.006780
0.76780 0.29346 10.27278 -0.108664 0.008702 -0.099976
2.91128 2.35946 6.28834 0.000748 0.047893 -0.052383
2.93682 1.81407 12.93260 0.000019 -0.035017 -0.038545
1.47831 2.63152 2.52086 0.009588 0.017053 -0.039377
1.49556 2.70844 9.72226 -0.029724 -0.248707 -0.211066
4.04844 4.78404 6.27610 0.018609 -0.115958 -0.096454
3.47219 4.24745 13.92768 -0.018518 0.011622 0.030025
4.50654 3.02370 4.31286 0.060723 -0.017272 -0.063616
4.34341 3.66693 11.26079 -0.309535 -0.642136 0.959899
2.14386 4.25717 4.55451 -0.084404 0.022535 -0.067010
1.90867 3.96316 12.03094 -0.023950 0.001422 -0.070022
2.57870 0.69806 8.34730 0.064492 -0.008951 -0.108299
1.46285 0.69913 14.92752 0.012661 -0.006885 0.021750
0.11021 1.42344 7.87481 -0.086865 0.007815 -0.119244
8.73272 2.25366 15.43159 0.044215 0.051782 -0.005649
0.46855 5.08377 2.57039 0.005029 0.007508 -0.015057
0.66453 5.14960 10.10374 -0.279280 0.221389 -0.560556
2.97805 7.24526 6.28421 -0.017273 0.096239 -0.100524
3.72267 6.71074 13.22025 -0.007059 0.006913 -0.161211
1.58928 7.44464 2.49881 0.010119 0.000269 -0.037336
1.37728 7.59736 9.65529 -0.041367 0.100226 -0.075635
4.08337 9.68223 6.28579 0.016272 -0.073714 -0.069045
3.65580 9.20164 13.85436 -0.034521 0.006738 0.024669
4.61780 7.90053 4.34818 0.045326 0.008688 -0.049664
4.25961 8.49336 11.33067 0.284175 0.070524 -0.271813
2.24916 9.12422 4.50229 -0.075594 0.028591 -0.069465
1.80234 8.40355 12.17175 -0.003112 -0.006939 -0.042083
2.67365 5.63953 8.39714 0.106712 0.028852 -0.167179
0.25361 6.27231 7.66067 -0.062463 0.061504 -0.179028
8.98619 5.24310 15.91986 0.009291 0.032700 -0.053995
5.41072 9.63904 2.44869 0.005220 -0.008045 -0.032932
5.58200 0.79556 10.34351 0.095249 -0.016879 0.159922
7.93904 1.91280 6.00913 -0.030733 0.063621 -0.046141
7.63405 1.96141 13.02962 0.019916 -0.002027 0.024543
6.31234 2.32119 2.53686 -0.016837 0.007859 -0.024609
6.39338 3.17739 9.61049 0.087081 -0.100091 0.101249
8.53974 4.34863 6.64330 -0.020579 -0.128802 -0.127036
8.97362 4.18000 13.72416 0.017397 0.042435 0.018780
9.47558 3.22251 4.35528 0.094389 -0.015426 -0.080576
9.19630 3.19497 11.41241 1.119204 -0.347356 -1.855089
6.95325 3.96298 4.55802 -0.076253 0.015790 -0.060207
6.85709 4.25397 12.05040 0.020420 0.021753 -0.028957
7.36775 0.96360 8.43014 -0.049593 0.012096 -0.011096
6.49011 1.03523 15.28658 -0.028343 -0.027960 -0.055716
4.92637 1.82554 7.91693 0.029150 0.004217 -0.005739
3.82230 1.44671 15.52043 -0.058062 -0.005056 -0.105620
5.37401 4.77851 2.47698 -0.010957 0.013101 -0.055421
5.70209 5.65574 10.26315 -0.186668 0.100837 -0.425263
8.02405 6.79255 5.89061 -0.035331 0.083323 -0.087006
8.13519 7.00250 13.72821 0.007475 0.023129 0.083293
6.35244 7.18407 2.51896 0.010843 0.005627 -0.031016
6.29235 8.10836 9.62738 0.007291 0.082690 -0.144839
8.64195 9.21814 6.59683 0.004331 -0.070855 -0.076570
8.60346 9.53990 13.92733 -0.021223 0.021099 -0.029153
9.57290 8.14634 4.28435 0.110408 -0.006018 -0.075688
9.10077 8.08767 11.38626 -0.789888 0.407621 1.765284
7.05564 8.87635 4.48975 -0.090378 0.044067 -0.078961
6.73025 8.83805 12.16296 0.032673 0.010820 -0.016379
7.53745 6.07474 8.42896 0.013204 -0.018936 -0.100171
6.49096 5.68634 15.36549 0.126358 -0.005225 -0.033155
5.04257 6.65376 7.83014 -0.037115 0.014715 -0.137230
4.10746 5.81136 15.84194 0.440353 -0.171036 -0.416106
5.35900 3.40478 16.25409 0.056339 0.009373 0.029646
5.26841 2.63610 13.64487 -0.001718 -0.086460 0.068106
8.10414 7.61022 16.38767 -0.005842 0.003833 -0.069661
1.17587 3.57172 15.76732 0.057381 0.023579 0.023244
1.73493 6.31939 14.77352 -0.146268 0.038052 0.004342
6.53806 4.95642 17.93458 -0.144511 0.317553 -0.465494
4.31773 5.70183 18.03022 0.181891 0.138580 1.093317
0.97890 1.10553 2.51757 -0.002931 -0.026905 -0.005838
1.91994 2.91559 1.70414 0.005160 -0.017410 0.013573
0.90863 5.97807 2.57133 0.000631 -0.011183 0.003390
2.02044 7.69333 1.66475 -0.002684 -0.017905 0.032816
5.74587 0.83143 2.53578 0.004839 -0.010237 -0.017644
6.68857 2.58671 1.68167 0.002955 -0.009344 0.009785
5.74850 5.70069 2.54215 0.014315 0.010690 0.002831
6.74205 7.43679 1.66582 0.009209 -0.019109 0.020725
5.98510 2.20614 13.12557 -0.025612 0.008929 -0.007574
0.78506 0.14295 14.49956 -0.077189 -0.038685 -0.014939
7.49818 8.36413 16.28059 0.083991 0.010534 0.010844
1.44572 2.63066 15.79730 0.018228 -0.009658 -0.020240
1.18536 5.96715 15.49835 0.213646 -0.024512 -0.007895
7.47811 5.17032 17.81823 0.086574 -0.065619 -0.222131
4.82889 6.17472 18.72503 0.034736 -0.446031 -0.138431
3.97440 6.35104 17.36930 -0.764261 0.184506 -0.051420
-----------------------------------------------------------------------------------
total drift: 0.076771 0.064841 0.039606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9305339897 eV
energy without entropy= -845.9807650272 energy(sigma->0) = -845.94727767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.607 0.934 0.479 2.020
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.980 0.504 2.109
11 0.626 0.983 0.505 2.114
12 0.620 0.980 0.515 2.115
13 0.619 0.974 0.508 2.101
14 0.624 0.987 0.518 2.128
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.043
18 0.629 0.983 0.501 2.112
19 0.622 0.987 0.520 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 0.936 0.460 2.014
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.980 0.518 2.116
28 0.599 0.891 0.431 1.922
29 0.624 0.959 0.477 2.059
30 0.624 0.970 0.490 2.085
31 0.589 0.863 0.419 1.870
32 1.239 2.979 0.009 4.227
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.976 0.006 4.217
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.236 3.008 0.006 4.250
40 1.235 2.990 0.006 4.231
41 1.233 2.982 0.005 4.220
42 1.234 2.992 0.005 4.231
43 1.237 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.237 2.962 0.006 4.204
48 1.239 2.973 0.009 4.221
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.229
51 1.235 2.990 0.006 4.231
52 1.238 2.973 0.010 4.221
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.993 0.005 4.232
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.946 0.006 4.193
63 1.239 2.972 0.009 4.220
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 2.973 0.010 4.221
68 1.236 2.989 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.007 0.005 4.241
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.234
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.995 0.006 4.236
82 1.229 2.964 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.185
87 1.229 3.011 0.004 4.245
88 1.238 2.957 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.232 3.008 0.005 4.244
92 1.240 2.972 0.006 4.218
93 1.231 3.007 0.005 4.243
94 1.239 2.962 0.005 4.206
95 1.229 2.994 0.005 4.227
96 1.246 2.979 0.010 4.236
97 1.245 2.949 0.011 4.205
98 1.245 2.958 0.011 4.215
99 1.240 2.964 0.010 4.214
100 1.247 2.932 0.010 4.188
101 1.255 2.954 0.015 4.224
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.151 0.005 0.000 0.156
117 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 108.10 239.20 16.06 363.36
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1130.845
User time (sec): 865.451
System time (sec): 265.394
Elapsed time (sec): 1132.057
Maximum memory used (kb): 957324.
Average memory used (kb): N/A
Minor page faults: 415577
Major page faults: 0
Voluntary context switches: 36492