iterations/neb0_image05_iter76_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 2025.07.02 01:13:32
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.591 0.616- 39 1.61 51 1.63 94 1.63 99 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.839 0.539- 57 1.61 51 1.62 59 1.63 55 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.355 0.536- 72 1.58 74 1.60 70 1.62 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.659 0.652- 92 1.62 97 1.64 82 1.67 62 1.70
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.857 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.965 0.389 0.651- 98 1.62 70 1.62 62 1.67 47 1.67
30 0.537 0.225 0.651- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.568 0.519 0.705- 95 1.66 92 1.68 100 1.70 94 1.71 101 2.07
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.353 0.435 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.381 0.687 0.562- 14 1.62 10 1.63
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.943 0.592- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.61 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 14 1.63 12 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.924 0.539 0.680- 29 1.67 24 1.70
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.203 0.557- 17 1.64 21 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.430 0.586- 21 1.62 29 1.62
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.109 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.390 0.151 0.662- 30 1.63 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.720 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 0.880 0.980 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.583 0.654- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.430 0.598 0.673- 10 1.63 31 1.71
95 0.550 0.351 0.695- 30 1.62 31 1.66
96 0.538 0.271 0.583- 110 0.99 30 1.65
97 0.835 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.673- 113 0.98 29 1.62
99 0.182 0.650 0.632- 114 0.97 10 1.64
100 0.674 0.526 0.763- 115 0.98 31 1.70
101 0.440 0.579 0.771- 116 0.97 117 0.99 31 2.07
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.612 0.227 0.561- 96 0.99
111 0.078 0.014 0.619- 45 0.98
112 0.774 0.861 0.695- 97 0.97
113 0.149 0.272 0.674- 98 0.98
114 0.130 0.610 0.663- 99 0.97
115 0.772 0.528 0.754- 100 0.98
116 0.503 0.625 0.797- 101 0.97
117 0.382 0.643 0.749- 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
0.301461640 0.087512780 0.607981880
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342753130 0.344864280 0.536084070
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.334626530 0.591203610 0.616105430
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343439050 0.838710020 0.538777880
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.809840440 0.124961070 0.617887810
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835974830 0.354712710 0.536001820
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817486430 0.659370240 0.652446740
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838553340 0.857346060 0.545090430
0.964611900 0.388501320 0.650807420
0.537377330 0.225219030 0.650843320
0.567836310 0.519156880 0.705152590
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300331300 0.184978670 0.551031620
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.352585940 0.434617080 0.594856150
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195734690 0.406003280 0.513690960
0.264636230 0.071637870 0.356300840
0.149667260 0.070836710 0.636799840
0.011309780 0.146078830 0.336132900
0.896481030 0.232463130 0.658997160
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381144840 0.687057640 0.562467210
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.373925460 0.943342930 0.591671750
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184625320 0.861914750 0.519538590
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923744960 0.538688440 0.680237470
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782630610 0.202995850 0.556848900
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921461220 0.430248310 0.586145090
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.704234420 0.437316180 0.514447010
0.756106810 0.098888730 0.359836870
0.664244270 0.108763550 0.653170100
0.505562790 0.187344010 0.337930610
0.389661500 0.151468860 0.661695660
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.835358630 0.719743710 0.586274080
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880461660 0.979839350 0.595156270
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690433950 0.906683510 0.519209070
0.773522520 0.623413830 0.359786520
0.670490270 0.582666540 0.654205020
0.517488120 0.682834440 0.334225970
0.430146750 0.597641450 0.673364620
0.550456880 0.351321150 0.695271110
0.537973250 0.271042900 0.582863500
0.834889210 0.783017200 0.699675100
0.120872470 0.368210320 0.673328770
0.181675100 0.650076720 0.631570650
0.674258040 0.526398400 0.762817560
0.440338200 0.578954100 0.771476020
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
0.612205140 0.227030090 0.560784760
0.078004900 0.014457440 0.618898870
0.773674600 0.861193380 0.695231690
0.148926080 0.271774920 0.673842050
0.129521440 0.609983490 0.662864590
0.772438010 0.528079370 0.753577350
0.502995800 0.624562650 0.797291650
0.382001220 0.642617110 0.749197160
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
0.30146164 0.08751278 0.60798188
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34275313 0.34486428 0.53608407
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33462653 0.59120361 0.61610543
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34343905 0.83871002 0.53877788
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.80984044 0.12496107 0.61788781
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83597483 0.35471271 0.53600182
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81748643 0.65937024 0.65244674
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83855334 0.85734606 0.54509043
0.96461190 0.38850132 0.65080742
0.53737733 0.22521903 0.65084332
0.56783631 0.51915688 0.70515259
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30033130 0.18497867 0.55103162
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35258594 0.43461708 0.59485615
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19573469 0.40600328 0.51369096
0.26463623 0.07163787 0.35630084
0.14966726 0.07083671 0.63679984
0.01130978 0.14607883 0.33613290
0.89648103 0.23246313 0.65899716
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38114484 0.68705764 0.56246721
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37392546 0.94334293 0.59167175
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18462532 0.86191475 0.51953859
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92374496 0.53868844 0.68023747
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78263061 0.20299585 0.55684890
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92146122 0.43024831 0.58614509
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70423442 0.43731618 0.51444701
0.75610681 0.09888873 0.35983687
0.66424427 0.10876355 0.65317010
0.50556279 0.18734401 0.33793061
0.38966150 0.15146886 0.66169566
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83535863 0.71974371 0.58627408
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88046166 0.97983935 0.59515627
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69043395 0.90668351 0.51920907
0.77352252 0.62341383 0.35978652
0.67049027 0.58266654 0.65420502
0.51748812 0.68283444 0.33422597
0.43014675 0.59764145 0.67336462
0.55045688 0.35132115 0.69527111
0.53797325 0.27104290 0.58286350
0.83488921 0.78301720 0.69967510
0.12087247 0.36821032 0.67332877
0.18167510 0.65007672 0.63157065
0.67425804 0.52639840 0.76281756
0.44033820 0.57895410 0.77147602
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
0.61220514 0.22703009 0.56078476
0.07800490 0.01445744 0.61889887
0.77367460 0.86119338 0.69523169
0.14892608 0.27177492 0.67384205
0.12952144 0.60998349 0.66286459
0.77243801 0.52807937 0.75357735
0.50299580 0.62456265 0.79729165
0.38200122 0.64261711 0.74919716
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93753869 0.85275253 14.24360493
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33989618 3.36046790 12.55920605
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.26070799 5.76087716 14.43392086
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34658000 8.17265882 12.62231576
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89134440 1.21766065 14.47567789
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14600626 3.45643415 12.55727912
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96584937 6.42511462 15.28531344
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17113208 8.35425436 12.77020417
9.39948703 3.78568118 15.24690798
5.23637666 2.19460630 15.24774903
5.53317871 5.05883077 16.52008923
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92652429 1.80249135 12.90939246
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.43571023 4.23504790 13.93609953
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90730145 3.95622588 12.03458743
2.57870011 0.69806233 8.34730206
1.45840567 0.69025557 14.91874288
0.11020612 1.42343886 7.87481402
8.73559803 2.26519513 15.43877459
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71399729 6.69490950 13.17730181
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64364934 9.19223538 13.86149642
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79904820 8.39877314 12.17158383
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00126649 5.24915254 15.93638577
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62620311 1.97805652 13.04567784
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97901300 4.19247721 13.73201960
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.86228554 4.26134880 12.05229993
7.36774671 0.96360343 8.43014304
6.47260873 1.05982684 15.30226009
4.92636561 1.82553998 7.91693019
3.79698635 1.47596104 15.50199418
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.14000181 7.01341303 13.73504154
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.57950016 9.54786817 13.94313064
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72780935 8.83501426 12.16386395
7.53745096 6.07474385 8.42896346
6.53347175 5.67768922 15.32650586
5.04256984 6.65375729 7.83013907
4.19148758 5.82360953 15.77537084
5.36382798 3.42338571 16.28858908
5.24218350 2.64112875 13.65513956
8.13542763 7.62997016 16.39176435
1.17782003 3.58795919 15.77453096
1.77030031 6.33455558 14.79623509
6.57018610 5.12939446 17.87104569
4.29079633 5.64151402 18.07389332
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
5.96552279 2.21225385 13.13788591
0.76010471 0.14087792 14.49936468
7.53893288 8.39174388 16.28766556
1.45118338 2.64826179 15.78655592
1.26209836 5.94387432 15.52937950
7.52688315 5.14577437 17.65456901
4.90135203 6.08593832 18.67869364
3.72234213 6.26186676 17.55195132
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4227346E+04 (-0.2387638E+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 = 46177.90412461
-Hartree energ DENC = -76286.00377745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24886410
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00939954
eigenvalues EBANDS = -1937.87286589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.34566132 eV
energy without entropy = 4227.33626178 energy(sigma->0) = 4227.34252814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4655794E+04 (-0.4559526E+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 = 46177.90412461
-Hartree energ DENC = -76286.00377745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24886410
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02171872
eigenvalues EBANDS = -6593.67965970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.44881332 eV
energy without entropy = -428.47053203 energy(sigma->0) = -428.45605289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140093E+03 (-0.5117460E+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 = 46177.90412461
-Hartree energ DENC = -76286.00377745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24886410
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05285810
eigenvalues EBANDS = -7107.72006141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.45807563 eV
energy without entropy = -942.51093374 energy(sigma->0) = -942.47569500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233181E+02 (-0.1228449E+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 = 46177.90412461
-Hartree energ DENC = -76286.00377745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24886410
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05472210
eigenvalues EBANDS = -7120.05373553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.78988576 eV
energy without entropy = -954.84460786 energy(sigma->0) = -954.80812646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4062962E+00 (-0.4057596E+00)
number of electron 559.9999901 magnetization
augmentation part 51.8852186 magnetization
Broyden mixing:
rms(total) = 0.81116E+01 rms(broyden)= 0.81060E+01
rms(prec ) = 0.84237E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -76286.00377745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24886410
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05375191
eigenvalues EBANDS = -7120.45906158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19618200 eV
energy without entropy = -955.24993391 energy(sigma->0) = -955.21409930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079905E+03 (-0.4697433E+02)
number of electron 559.9999914 magnetization
augmentation part 42.2522549 magnetization
Broyden mixing:
rms(total) = 0.37470E+01 rms(broyden)= 0.37447E+01
rms(prec ) = 0.37805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -77604.10720301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98562673
PAW double counting = 45833.71758390 -45437.04323861
entropy T*S EENTRO = 0.07168429
eigenvalues EBANDS = -5754.45146397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20571506 eV
energy without entropy = -847.27739935 energy(sigma->0) = -847.22960982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5164171E+00 (-0.1470427E+01)
number of electron 559.9999915 magnetization
augmentation part 41.5608782 magnetization
Broyden mixing:
rms(total) = 0.14637E+01 rms(broyden)= 0.14635E+01
rms(prec ) = 0.14939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.2752 1.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -77821.55867075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12107217
PAW double counting = 65345.18500039 -64948.18537049
entropy T*S EENTRO = 0.09313902
eigenvalues EBANDS = -5547.96576395
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68929800 eV
energy without entropy = -846.78243703 energy(sigma->0) = -846.72034434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.3616560E+00 (-0.1500808E+00)
number of electron 559.9999912 magnetization
augmentation part 41.7764975 magnetization
Broyden mixing:
rms(total) = 0.61325E+00 rms(broyden)= 0.61320E+00
rms(prec ) = 0.63191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
1.0623 1.0623 2.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -77934.19270367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.99858441
PAW double counting = 75245.01942269 -74848.04220016
entropy T*S EENTRO = 0.01801572
eigenvalues EBANDS = -5438.75005663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32764204 eV
energy without entropy = -846.34565776 energy(sigma->0) = -846.33364728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9182396E-01 (-0.6115299E-01)
number of electron 559.9999913 magnetization
augmentation part 41.7225384 magnetization
Broyden mixing:
rms(total) = 0.11137E+00 rms(broyden)= 0.11133E+00
rms(prec ) = 0.12565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4551
2.4908 1.2830 0.9869 1.0596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78060.04287501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35863068
PAW double counting = 82632.34560746 -82235.89640668
entropy T*S EENTRO = 0.01960662
eigenvalues EBANDS = -5317.64167674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23581808 eV
energy without entropy = -846.25542470 energy(sigma->0) = -846.24235362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1368489E-01 (-0.1472922E-01)
number of electron 559.9999914 magnetization
augmentation part 41.6649459 magnetization
Broyden mixing:
rms(total) = 0.79642E-01 rms(broyden)= 0.79508E-01
rms(prec ) = 0.90429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3552
2.5291 1.4298 0.9080 0.9080 1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78097.83891566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45349140
PAW double counting = 82822.23289530 -82425.81346669
entropy T*S EENTRO = 0.04216184
eigenvalues EBANDS = -5280.91959499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22213319 eV
energy without entropy = -846.26429503 energy(sigma->0) = -846.23618714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1312322E-01 (-0.2268553E-02)
number of electron 559.9999913 magnetization
augmentation part 41.6838617 magnetization
Broyden mixing:
rms(total) = 0.55726E-01 rms(broyden)= 0.55603E-01
rms(prec ) = 0.66925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
2.4392 1.8566 1.0355 1.0355 1.0402 1.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78111.66937033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56140838
PAW double counting = 82637.37924832 -82240.87132217
entropy T*S EENTRO = 0.06215132
eigenvalues EBANDS = -5267.29242111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20900997 eV
energy without entropy = -846.27116130 energy(sigma->0) = -846.22972708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) : 0.7918302E-03 (-0.2121002E-02)
number of electron 559.9999912 magnetization
augmentation part 41.6692249 magnetization
Broyden mixing:
rms(total) = 0.91786E-01 rms(broyden)= 0.91321E-01
rms(prec ) = 0.10337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
2.5083 1.7858 1.0207 1.0027 1.0444 1.0444 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78131.51218471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76483038
PAW double counting = 82299.24966556 -81902.71054352
entropy T*S EENTRO = 0.06865589
eigenvalues EBANDS = -5247.68993735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20821814 eV
energy without entropy = -846.27687404 energy(sigma->0) = -846.23110344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.1078095E-01 (-0.1714055E-02)
number of electron 559.9999912 magnetization
augmentation part 41.6714285 magnetization
Broyden mixing:
rms(total) = 0.41845E-01 rms(broyden)= 0.41690E-01
rms(prec ) = 0.51417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
2.5105 1.9734 1.0669 1.0669 1.0106 1.0106 0.4565 0.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78133.32714454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78409692
PAW double counting = 82319.64987590 -81923.09603777
entropy T*S EENTRO = 0.07393590
eigenvalues EBANDS = -5245.90345921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19743720 eV
energy without entropy = -846.27137309 energy(sigma->0) = -846.22208250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3611174E-02 (-0.4863952E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6741614 magnetization
Broyden mixing:
rms(total) = 0.38463E-01 rms(broyden)= 0.38362E-01
rms(prec ) = 0.51841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
2.4267 2.4267 1.0344 1.0344 0.9882 0.9882 0.6072 0.6072 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78139.50225477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80573928
PAW double counting = 82263.38902712 -81866.80956394
entropy T*S EENTRO = 0.08900391
eigenvalues EBANDS = -5239.78707323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19382602 eV
energy without entropy = -846.28282994 energy(sigma->0) = -846.22349399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) : 0.5497765E-02 (-0.2511013E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6757736 magnetization
Broyden mixing:
rms(total) = 0.43017E-01 rms(broyden)= 0.42953E-01
rms(prec ) = 0.60945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0817
2.4520 2.4520 1.0224 1.0224 1.0384 1.0384 0.6083 0.6083 0.3337 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78142.14230476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81779926
PAW double counting = 82221.83234493 -81825.24045993
entropy T*S EENTRO = 0.10343251
eigenvalues EBANDS = -5237.18043586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18832826 eV
energy without entropy = -846.29176077 energy(sigma->0) = -846.22280576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.4272063E-02 (-0.3369619E-03)
number of electron 559.9999913 magnetization
augmentation part 41.6773620 magnetization
Broyden mixing:
rms(total) = 0.35533E-01 rms(broyden)= 0.35417E-01
rms(prec ) = 0.47934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
2.5969 2.5969 0.6775 1.0925 1.0925 1.0628 1.0628 0.8096 0.8096 0.4042
0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78145.37791025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82968703
PAW double counting = 82184.36683273 -81787.76040950
entropy T*S EENTRO = 0.08623557
eigenvalues EBANDS = -5233.95833150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19260032 eV
energy without entropy = -846.27883589 energy(sigma->0) = -846.22134551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.2439159E-02 (-0.4538226E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6798560 magnetization
Broyden mixing:
rms(total) = 0.21090E-01 rms(broyden)= 0.20888E-01
rms(prec ) = 0.29035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
2.7172 2.5107 0.7465 1.0797 1.0797 1.0745 1.0745 0.9199 0.9199 0.5032
0.5032 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78155.52465010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87347557
PAW double counting = 82140.38035226 -81743.74880540
entropy T*S EENTRO = 0.07361145
eigenvalues EBANDS = -5223.87031886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19503948 eV
energy without entropy = -846.26865093 energy(sigma->0) = -846.21957663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2676804E-02 (-0.3766339E-03)
number of electron 559.9999913 magnetization
augmentation part 41.6798229 magnetization
Broyden mixing:
rms(total) = 0.16091E-01 rms(broyden)= 0.16028E-01
rms(prec ) = 0.21868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
3.0292 2.5448 0.7741 1.1771 1.1771 1.1358 1.1358 0.8575 0.8575 0.7882
0.7882 0.4358 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78161.55931654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90720807
PAW double counting = 82153.03776114 -81756.40301783
entropy T*S EENTRO = 0.06658020
eigenvalues EBANDS = -5217.86822692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19771629 eV
energy without entropy = -846.26429648 energy(sigma->0) = -846.21990968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2525020E-02 (-0.8047705E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6795445 magnetization
Broyden mixing:
rms(total) = 0.16668E-01 rms(broyden)= 0.16649E-01
rms(prec ) = 0.20725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
3.0699 2.5326 0.7795 1.5900 1.5900 1.1683 1.1683 0.9419 0.9419 0.8513
0.8513 0.6167 0.4500 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78169.31754890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93722185
PAW double counting = 82128.01911674 -81731.37344723
entropy T*S EENTRO = 0.06205850
eigenvalues EBANDS = -5210.14893787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20024131 eV
energy without entropy = -846.26229980 energy(sigma->0) = -846.22092747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) :-0.4563355E-02 (-0.1290151E-03)
number of electron 559.9999913 magnetization
augmentation part 41.6786627 magnetization
Broyden mixing:
rms(total) = 0.10819E-01 rms(broyden)= 0.10652E-01
rms(prec ) = 0.13140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
3.4458 2.5351 0.7804 1.4540 1.4540 1.3068 1.3068 1.0395 1.0395 0.9145
0.8569 0.8569 0.5684 0.4535 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78178.10319900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95710542
PAW double counting = 82186.23586530 -81789.59262184
entropy T*S EENTRO = 0.05825978
eigenvalues EBANDS = -5201.38150992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20480466 eV
energy without entropy = -846.26306444 energy(sigma->0) = -846.22422459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3181624E-02 (-0.2534426E-03)
number of electron 559.9999913 magnetization
augmentation part 41.6778956 magnetization
Broyden mixing:
rms(total) = 0.11315E-01 rms(broyden)= 0.11301E-01
rms(prec ) = 0.13217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
3.6116 2.5433 0.7807 1.4886 1.4886 1.5851 1.1991 1.0770 1.0770 0.9366
0.8806 0.8806 0.5564 0.5564 0.4473 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78183.74959089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97534020
PAW double counting = 82194.84685364 -81798.20402270
entropy T*S EENTRO = 0.05713877
eigenvalues EBANDS = -5195.75500091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20798629 eV
energy without entropy = -846.26512505 energy(sigma->0) = -846.22703254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1308261E-02 (-0.1241242E-03)
number of electron 559.9999913 magnetization
augmentation part 41.6779005 magnetization
Broyden mixing:
rms(total) = 0.11149E-01 rms(broyden)= 0.11146E-01
rms(prec ) = 0.12829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
3.8686 2.5807 0.7809 1.8002 1.6694 1.6694 1.1200 0.9939 0.9939 0.9222
0.8415 0.8415 0.7424 0.7424 0.5693 0.4523 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78185.63236211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97787471
PAW double counting = 82193.73529400 -81797.09350350
entropy T*S EENTRO = 0.05634772
eigenvalues EBANDS = -5193.87424098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20929455 eV
energy without entropy = -846.26564227 energy(sigma->0) = -846.22807712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) :-0.1485289E-02 (-0.1541966E-04)
number of electron 559.9999913 magnetization
augmentation part 41.6778846 magnetization
Broyden mixing:
rms(total) = 0.99366E-02 rms(broyden)= 0.99348E-02
rms(prec ) = 0.11687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
4.7701 2.7128 2.3836 2.3836 0.7811 1.0359 1.0359 1.0875 1.0875 1.1533
1.1533 0.9541 0.8066 0.8066 0.7964 0.5972 0.4512 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78188.00446109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97968980
PAW double counting = 82196.29237177 -81799.65119130
entropy T*S EENTRO = 0.05553936
eigenvalues EBANDS = -5191.50402397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21077984 eV
energy without entropy = -846.26631920 energy(sigma->0) = -846.22929296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.2690818E-02 (-0.6265765E-04)
number of electron 559.9999913 magnetization
augmentation part 41.6776304 magnetization
Broyden mixing:
rms(total) = 0.10581E-01 rms(broyden)= 0.10576E-01
rms(prec ) = 0.13107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
5.1067 2.6143 2.5468 2.5468 0.7811 1.1885 1.1885 1.0373 1.0373 1.0922
1.0922 0.8299 0.8299 0.7642 0.7642 0.5988 0.2911 0.4509 0.4509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78191.19371941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98185873
PAW double counting = 82200.24096171 -81803.60303659
entropy T*S EENTRO = 0.05442690
eigenvalues EBANDS = -5188.31525760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21347065 eV
energy without entropy = -846.26789755 energy(sigma->0) = -846.23161295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.7673510E-03 (-0.1388767E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6774958 magnetization
Broyden mixing:
rms(total) = 0.12908E-01 rms(broyden)= 0.12907E-01
rms(prec ) = 0.15834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
5.3402 2.7340 2.4377 2.4377 0.7811 1.2175 1.2175 1.0135 1.0135 1.0688
1.0688 0.8466 0.8466 0.8240 0.8240 0.6288 0.6069 0.4512 0.2911 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78191.64086630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98319025
PAW double counting = 82197.91157286 -81801.27355994
entropy T*S EENTRO = 0.05431697
eigenvalues EBANDS = -5187.87018745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21423800 eV
energy without entropy = -846.26855497 energy(sigma->0) = -846.23234366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.5430098E-05 (-0.4695073E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6774492 magnetization
Broyden mixing:
rms(total) = 0.14518E-01 rms(broyden)= 0.14518E-01
rms(prec ) = 0.17229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
5.3158 2.7124 2.4084 2.4084 0.7811 1.2279 1.2279 1.0250 1.0250 1.0615
1.0615 0.8661 0.8661 0.7821 0.7821 0.5890 0.5890 0.4512 0.2911 0.3639
0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78191.70625474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98409934
PAW double counting = 82199.54109156 -81802.90420363
entropy T*S EENTRO = 0.05428473
eigenvalues EBANDS = -5187.80454545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21423257 eV
energy without entropy = -846.26851731 energy(sigma->0) = -846.23232748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.9403567E-04 (-0.1012600E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6774174 magnetization
Broyden mixing:
rms(total) = 0.14549E-01 rms(broyden)= 0.14549E-01
rms(prec ) = 0.17217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
5.2941 2.7163 2.3967 2.3967 0.7811 0.8953 0.8953 1.2377 1.2377 1.0270
1.0270 1.0608 1.0608 0.8576 0.8576 0.7909 0.7909 0.6499 0.5992 0.4512
0.2911 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78191.66805601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98451422
PAW double counting = 82199.43755409 -81802.80064272
entropy T*S EENTRO = 0.05430602
eigenvalues EBANDS = -5187.84310975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21413854 eV
energy without entropy = -846.26844456 energy(sigma->0) = -846.23224055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1357158E-03 (-0.3300489E-06)
number of electron 559.9999912 magnetization
augmentation part 41.6774195 magnetization
Broyden mixing:
rms(total) = 0.14348E-01 rms(broyden)= 0.14348E-01
rms(prec ) = 0.16965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
5.6158 3.6001 2.7457 2.2217 2.2217 0.7811 1.0613 1.0613 1.3156 1.3156
0.9738 0.9738 1.0596 1.0596 0.8548 0.8548 0.7886 0.7886 0.6961 0.5958
0.4512 0.2911 0.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78191.62813881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98459611
PAW double counting = 82199.82422891 -81803.18747994
entropy T*S EENTRO = 0.05430880
eigenvalues EBANDS = -5187.88281350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21400282 eV
energy without entropy = -846.26831162 energy(sigma->0) = -846.23210576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4641
total energy-change (2. order) : 0.2492573E-02 (-0.1806252E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6774799 magnetization
Broyden mixing:
rms(total) = 0.17074E-01 rms(broyden)= 0.17066E-01
rms(prec ) = 0.18455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
5.6163 3.6112 2.7448 2.2185 2.2185 0.7811 1.3179 1.3179 1.0486 1.0486
0.9744 0.9744 1.0599 1.0599 0.8545 0.8545 0.7893 0.7893 0.6935 0.5961
0.4512 0.2911 0.3478 0.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78190.37302038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98894719
PAW double counting = 82208.96824237 -81812.33406245
entropy T*S EENTRO = 0.05668723
eigenvalues EBANDS = -5189.13959983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21151025 eV
energy without entropy = -846.26819748 energy(sigma->0) = -846.23040599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3441576E-03 (-0.3208308E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6771924 magnetization
Broyden mixing:
rms(total) = 0.18178E-01 rms(broyden)= 0.18176E-01
rms(prec ) = 0.19409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
5.6798 4.0976 2.7350 2.2426 2.2426 0.7811 1.3089 1.3089 1.0233 1.0233
0.9948 0.9948 1.0621 1.0621 0.8608 0.8608 0.7788 0.7788 0.6909 0.5963
0.4512 0.2911 0.3418 0.0738 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78190.38502348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98889663
PAW double counting = 82208.88956522 -81812.25537933
entropy T*S EENTRO = 0.05665074
eigenvalues EBANDS = -5189.12785979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21185441 eV
energy without entropy = -846.26850515 energy(sigma->0) = -846.23073799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.4555353E-04 (-0.6260232E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6770961 magnetization
Broyden mixing:
rms(total) = 0.19262E-01 rms(broyden)= 0.19261E-01
rms(prec ) = 0.20515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
5.6819 4.0880 2.7233 2.2662 2.2662 0.7811 1.3129 1.3129 1.0607 1.0607
0.9912 0.9912 1.0612 1.0612 0.8511 0.8511 0.7862 0.7862 0.6853 0.5975
0.4512 0.2834 0.2911 0.3223 0.3223 0.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78190.33555774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99047242
PAW double counting = 82209.94087694 -81813.30721714
entropy T*S EENTRO = 0.05730165
eigenvalues EBANDS = -5189.17898058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21180885 eV
energy without entropy = -846.26911050 energy(sigma->0) = -846.23090940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.9767526E-04 (-0.4680978E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6770773 magnetization
Broyden mixing:
rms(total) = 0.20260E-01 rms(broyden)= 0.20260E-01
rms(prec ) = 0.21530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
5.6841 3.5203 2.7240 2.2719 2.2719 1.1087 0.7811 1.3161 1.3161 1.1156
1.1156 0.9920 0.9920 1.0618 1.0618 0.8576 0.8576 0.7716 0.7716 0.6963
0.5963 0.4512 0.2911 0.4755 0.4755 0.3595 0.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78190.36810120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98995149
PAW double counting = 82209.21624368 -81812.58244183
entropy T*S EENTRO = 0.05700886
eigenvalues EBANDS = -5189.14586314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21190653 eV
energy without entropy = -846.26891539 energy(sigma->0) = -846.23090948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.1980734E-03 (-0.3779463E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6770938 magnetization
Broyden mixing:
rms(total) = 0.20606E-01 rms(broyden)= 0.20606E-01
rms(prec ) = 0.21901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
5.8343 5.2433 2.7369 2.4067 1.9241 0.7811 1.1471 1.1471 1.3550 1.3550
1.0560 1.0560 1.0005 1.0005 1.0676 1.0676 0.8598 0.8598 0.7430 0.7430
0.7336 0.5995 0.5995 0.5931 0.4513 0.2911 0.3644 0.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78190.51223708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98886816
PAW double counting = 82208.74425297 -81812.11022004
entropy T*S EENTRO = 0.05626965
eigenvalues EBANDS = -5189.00033385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21210460 eV
energy without entropy = -846.26837425 energy(sigma->0) = -846.23086115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) : 0.7287592E-03 (-0.2305023E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6770654 magnetization
Broyden mixing:
rms(total) = 0.18930E-01 rms(broyden)= 0.18928E-01
rms(prec ) = 0.20258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
5.8385 5.4161 2.7365 2.4113 1.9085 0.7811 1.1978 1.1978 1.3602 1.3602
1.0588 1.0588 1.0021 1.0021 1.0672 1.0672 0.8601 0.8601 0.7454 0.7454
0.7352 0.5930 0.5932 0.5932 0.4512 0.2911 0.3640 0.0446 0.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78190.05482671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99239365
PAW double counting = 82212.53931726 -81815.90616911
entropy T*S EENTRO = 0.05960688
eigenvalues EBANDS = -5189.46299341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21137584 eV
energy without entropy = -846.27098273 energy(sigma->0) = -846.23124480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6630475E-04 (-0.5161010E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6767496 magnetization
Broyden mixing:
rms(total) = 0.18497E-01 rms(broyden)= 0.18496E-01
rms(prec ) = 0.19794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
5.7753 5.8855 2.7221 2.4141 1.8633 1.2605 1.2605 0.7811 1.3888 1.3888
1.0835 1.0835 0.9946 0.9946 1.0667 1.0667 0.8564 0.8564 0.7569 0.7569
0.7281 0.5938 0.5684 0.5684 0.4512 0.2911 0.3636 0.0446 0.2551 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78189.96868715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99285122
PAW double counting = 82213.02415723 -81816.39114755
entropy T*S EENTRO = 0.06042514
eigenvalues EBANDS = -5189.55020404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21130954 eV
energy without entropy = -846.27173468 energy(sigma->0) = -846.23145125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) : 0.2037787E-03 (-0.1312191E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6767678 magnetization
Broyden mixing:
rms(total) = 0.19142E-01 rms(broyden)= 0.19141E-01
rms(prec ) = 0.20591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
5.8944 5.5780 2.7299 2.4127 1.3418 1.3418 1.9052 0.7811 0.8454 1.3672
1.3672 1.0902 1.0902 0.9977 0.9977 1.0626 1.0626 0.8612 0.8612 0.7826
0.7826 0.7365 0.6342 0.6342 0.5962 0.4513 0.4971 0.2911 0.3671 0.0446
0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78189.76132403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99297706
PAW double counting = 82213.45290580 -81816.81981423
entropy T*S EENTRO = 0.06216051
eigenvalues EBANDS = -5189.75930648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21110576 eV
energy without entropy = -846.27326627 energy(sigma->0) = -846.23182593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6816016E-04 (-0.2560893E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6765812 magnetization
Broyden mixing:
rms(total) = 0.19405E-01 rms(broyden)= 0.19405E-01
rms(prec ) = 0.20786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
5.8926 5.6486 2.7266 2.4132 1.3406 1.3406 1.9153 0.7811 1.3655 1.3655
1.0865 1.0865 0.7095 1.0001 1.0001 1.0622 1.0622 0.8612 0.8612 0.7832
0.7832 0.7369 0.6367 0.6367 0.5964 0.4513 0.5039 0.2911 0.3669 0.0988
0.0446 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78189.85959217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99438819
PAW double counting = 82213.92171373 -81817.28919804
entropy T*S EENTRO = 0.06194556
eigenvalues EBANDS = -5189.66172680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21117392 eV
energy without entropy = -846.27311948 energy(sigma->0) = -846.23182244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.1058470E-03 ( 0.3922055E-07)
number of electron 559.9999912 magnetization
augmentation part 41.6765564 magnetization
Broyden mixing:
rms(total) = 0.19281E-01 rms(broyden)= 0.19281E-01
rms(prec ) = 0.20587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
6.0807 4.2567 4.2567 2.6394 2.4215 1.5134 1.5134 0.7811 1.9086 1.4979
1.4979 1.2632 1.2632 0.9878 0.9878 1.0592 1.0592 0.7722 0.7722 0.8603
0.8603 0.7909 0.7909 0.6387 0.6387 0.7137 0.6099 0.5735 0.4513 0.2911
0.3662 0.0446 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78189.96083305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99451781
PAW double counting = 82213.88561962 -81817.25323992
entropy T*S EENTRO = 0.06110569
eigenvalues EBANDS = -5189.55974552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21127977 eV
energy without entropy = -846.27238546 energy(sigma->0) = -846.23164833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4650
total energy-change (2. order) :-0.1895243E-02 ( 0.3525132E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6761335 magnetization
Broyden mixing:
rms(total) = 0.19238E-01 rms(broyden)= 0.19226E-01
rms(prec ) = 0.20702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
6.0344 4.4904 4.4904 2.6006 2.4310 1.5302 1.5302 1.9720 0.7811 1.4915
1.4915 1.2780 1.2780 1.0646 1.0646 0.9907 0.9907 0.7744 0.7744 0.8656
0.8656 0.7890 0.7890 0.6410 0.6410 0.7017 0.6121 0.5736 0.4513 0.2911
0.3662 0.0446 0.1647 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78191.97972039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99813260
PAW double counting = 82214.96578916 -81818.33635258
entropy T*S EENTRO = 0.05466287
eigenvalues EBANDS = -5187.53698228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21317501 eV
energy without entropy = -846.26783788 energy(sigma->0) = -846.23139597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) :-0.4658257E-02 (-0.4754527E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6755462 magnetization
Broyden mixing:
rms(total) = 0.20860E-01 rms(broyden)= 0.20852E-01
rms(prec ) = 0.24564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
6.1899 3.6661 3.6661 2.5958 2.3047 2.3047 1.5928 1.5928 0.7811 0.9056
1.5114 1.5114 1.2859 1.2859 1.0764 1.0764 0.9862 0.9862 0.7934 0.7934
0.8806 0.8806 0.7525 0.7525 0.6523 0.6523 0.6471 0.6471 0.6267 0.5894
0.4513 0.2911 0.3661 0.0446 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78194.18322259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00101840
PAW double counting = 82214.78246112 -81818.15559165
entropy T*S EENTRO = 0.05387144
eigenvalues EBANDS = -5185.33766558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21783327 eV
energy without entropy = -846.27170471 energy(sigma->0) = -846.23579041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1866471E-02 (-0.3712047E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6757814 magnetization
Broyden mixing:
rms(total) = 0.20365E-01 rms(broyden)= 0.20362E-01
rms(prec ) = 0.23235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
6.3562 5.4946 2.5705 2.5311 2.5311 1.7954 1.7954 1.6063 1.6063 0.7811
1.3882 1.3882 1.2932 1.2932 1.0916 1.0916 0.9582 0.9582 0.8047 0.8047
0.9022 0.9022 0.7662 0.7662 0.7226 0.6223 0.6223 0.5926 0.5280 0.5280
0.4513 0.2911 0.0446 0.3668 0.3897 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78193.36542026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00207289
PAW double counting = 82216.39277397 -81819.76576892
entropy T*S EENTRO = 0.05406769
eigenvalues EBANDS = -5186.15498776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21596680 eV
energy without entropy = -846.27003448 energy(sigma->0) = -846.23398936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) : 0.2184654E-02 (-0.1878986E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6760823 magnetization
Broyden mixing:
rms(total) = 0.19217E-01 rms(broyden)= 0.19215E-01
rms(prec ) = 0.21052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4125
9.3128 6.9725 2.7368 2.7368 2.3319 1.5888 1.5888 1.6933 1.6933 0.7811
1.4190 1.4190 1.2217 1.2217 1.0766 1.0766 0.8486 0.8486 1.0353 1.0353
0.9360 0.9360 0.7203 0.7203 0.7407 0.7407 0.6200 0.6200 0.6552 0.5921
0.4955 0.4955 0.4513 0.2911 0.3661 0.0446 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78192.28150182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00009915
PAW double counting = 82217.06383176 -81820.43577107
entropy T*S EENTRO = 0.05462813
eigenvalues EBANDS = -5187.23636390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21378214 eV
energy without entropy = -846.26841027 energy(sigma->0) = -846.23199152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) : 0.3257046E-02 (-0.6448714E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6762861 magnetization
Broyden mixing:
rms(total) = 0.24095E-01 rms(broyden)= 0.24033E-01
rms(prec ) = 0.27699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
10.2355 7.2041 2.8242 2.8242 2.3948 1.7279 1.7279 1.5459 1.5459 0.7811
1.4424 1.4424 1.1095 1.1095 1.1220 1.1220 0.9581 0.9581 1.0385 1.0385
0.8766 0.8766 0.6826 0.6826 0.7637 0.7637 0.5461 0.5461 0.7021 0.5960
0.5776 0.5776 0.4513 0.2911 0.0446 0.3659 0.1993 0.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78189.86060460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00007192
PAW double counting = 82225.64712589 -81829.01882761
entropy T*S EENTRO = 0.07270988
eigenvalues EBANDS = -5189.67229617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21052510 eV
energy without entropy = -846.28323497 energy(sigma->0) = -846.23476172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.2692505E-02 (-0.1132991E-02)
number of electron 559.9999912 magnetization
augmentation part 41.6752429 magnetization
Broyden mixing:
rms(total) = 0.35257E-01 rms(broyden)= 0.35173E-01
rms(prec ) = 0.44615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
9.6056 7.2227 2.7811 2.7811 2.3933 1.7209 1.7209 1.5471 1.5471 0.7811
1.4117 1.4117 1.1821 1.1821 1.0735 1.0735 0.9895 0.9895 1.1338 1.0071
0.8619 0.8619 0.1489 0.7626 0.7626 0.6566 0.6566 0.7321 0.5627 0.5627
0.5938 0.5819 0.5819 0.2911 0.4513 0.4699 0.3662 0.0446 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78189.16226306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00108375
PAW double counting = 82227.84595004 -81831.21769958
entropy T*S EENTRO = 0.09121529
eigenvalues EBANDS = -5190.38741463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20783259 eV
energy without entropy = -846.29904788 energy(sigma->0) = -846.23823769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2245709E-02 (-0.2667557E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6754843 magnetization
Broyden mixing:
rms(total) = 0.31693E-01 rms(broyden)= 0.31681E-01
rms(prec ) = 0.36789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
10.4361 7.2482 2.7338 2.7338 2.4582 1.7185 1.7185 1.4983 1.4983 0.7811
1.4679 1.4679 1.2608 1.0604 1.0604 1.1287 1.1287 1.0023 1.0023 0.2500
0.9892 0.8580 0.8580 0.6509 0.6509 0.7627 0.7627 0.7399 0.5608 0.5608
0.5952 0.5662 0.5662 0.4513 0.2911 0.4906 0.3662 0.0446 0.2062 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78189.56377689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00074425
PAW double counting = 82227.17698474 -81830.54849522
entropy T*S EENTRO = 0.08047141
eigenvalues EBANDS = -5189.97730219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21007830 eV
energy without entropy = -846.29054971 energy(sigma->0) = -846.23690210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.5687457E-02 ( 0.1871860E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6752279 magnetization
Broyden mixing:
rms(total) = 0.43111E-01 rms(broyden)= 0.43044E-01
rms(prec ) = 0.56777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
10.3781 7.2276 2.7554 2.7554 2.3706 1.7205 1.7205 1.5141 1.5141 0.7811
1.4572 1.4572 1.4437 1.0562 1.0562 1.1030 1.1030 0.9951 0.9951 0.9498
0.8595 0.8595 0.2188 0.2188 0.6534 0.6534 0.7579 0.7579 0.7433 0.5648
0.5648 0.5949 0.5772 0.5772 0.4513 0.5040 0.2911 0.3662 0.0446 0.1993
0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78188.65369536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99971229
PAW double counting = 82229.85896721 -81833.23011822
entropy T*S EENTRO = 0.10211093
eigenvalues EBANDS = -5190.90266329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20439084 eV
energy without entropy = -846.30650177 energy(sigma->0) = -846.23842782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.5058214E-03 (-0.8224225E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6752010 magnetization
Broyden mixing:
rms(total) = 0.43549E-01 rms(broyden)= 0.43546E-01
rms(prec ) = 0.57067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
10.0491 7.2535 2.7882 2.7882 2.2926 1.7200 1.7200 1.5202 1.5202 0.7811
1.4468 1.4468 1.5062 1.0536 1.0536 1.1113 1.1113 0.9909 0.9909 0.8658
0.8658 0.9226 0.7648 0.7648 0.7602 0.6552 0.6552 0.2287 0.5639 0.5639
0.1867 0.1867 0.5950 0.5677 0.5677 0.4513 0.5141 0.2911 0.3661 0.0446
0.1993 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78188.65371416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99988846
PAW double counting = 82229.84540968 -81833.21660292
entropy T*S EENTRO = 0.10245664
eigenvalues EBANDS = -5190.90261833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20388502 eV
energy without entropy = -846.30634166 energy(sigma->0) = -846.23803723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.1459972E-02 ( 0.2520628E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6752616 magnetization
Broyden mixing:
rms(total) = 0.40693E-01 rms(broyden)= 0.40691E-01
rms(prec ) = 0.52421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
9.9942 7.2521 2.7903 2.7903 2.3218 1.7199 1.7199 1.5167 1.5167 0.7811
1.4486 1.4486 1.4798 1.0523 1.0523 1.1118 1.1118 0.9963 0.9963 0.8655
0.8655 0.9326 0.3008 0.7605 0.7605 0.7603 0.6539 0.6539 0.5630 0.5630
0.2217 0.2217 0.5946 0.5662 0.5662 0.4513 0.5072 0.2911 0.3662 0.0446
0.1009 0.2554 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78188.83561230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99996874
PAW double counting = 82229.83695304 -81833.20819658
entropy T*S EENTRO = 0.09789356
eigenvalues EBANDS = -5190.71764706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20534499 eV
energy without entropy = -846.30323855 energy(sigma->0) = -846.23797618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) :-0.1417293E-02 (-0.4670198E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6753263 magnetization
Broyden mixing:
rms(total) = 0.38348E-01 rms(broyden)= 0.38344E-01
rms(prec ) = 0.48340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
10.5300 7.3143 2.8356 2.8356 2.3379 1.7195 1.7195 1.4665 1.4665 0.7811
1.4678 1.4678 1.4021 1.0402 1.0402 1.1164 1.1164 1.0085 1.0085 0.4966
0.8566 0.8566 0.9004 0.8086 0.7689 0.7689 0.6481 0.6481 0.5773 0.5773
0.3570 0.3570 0.5954 0.5781 0.5781 0.5251 0.4513 0.2918 0.2918 0.2911
0.3661 0.0446 0.1993 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78189.00551027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00016055
PAW double counting = 82229.63428250 -81833.00561728
entropy T*S EENTRO = 0.09355594
eigenvalues EBANDS = -5190.54492933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20676229 eV
energy without entropy = -846.30031823 energy(sigma->0) = -846.23794760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) : 0.4584679E-02 ( 0.3725498E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6751752 magnetization
Broyden mixing:
rms(total) = 0.46460E-01 rms(broyden)= 0.46440E-01
rms(prec ) = 0.61403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
9.4875 7.4610 2.8787 2.7789 1.5038 1.5038 1.5898 1.5898 0.7181 1.5403
1.5403 1.1690 1.1690 0.4443 0.9076 0.9076 1.0472 1.0472 1.0648 1.0648
0.2807 0.2807 0.5738 0.5738 0.8588 0.8588 0.7641 0.7641 0.0451 0.5470
0.5470 0.6527 0.6145 0.6145 0.2125 0.4245 0.4245 0.5490 0.2784 0.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78188.43101783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99912139
PAW double counting = 82230.67962181 -81834.05019325
entropy T*S EENTRO = 0.10670273
eigenvalues EBANDS = -5191.12770807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20217761 eV
energy without entropy = -846.30888034 energy(sigma->0) = -846.23774519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.1788207E-02 (-0.2271257E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6752557 magnetization
Broyden mixing:
rms(total) = 0.47776E-01 rms(broyden)= 0.47773E-01
rms(prec ) = 0.63172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
8.8183 7.4150 2.8115 2.8115 1.5160 1.5160 0.9150 1.5314 1.5314 1.3275
1.3275 1.5444 1.5444 0.3911 1.0740 1.0740 0.9533 0.9533 1.0120 1.0120
0.2799 0.2799 0.7593 0.7593 0.8431 0.8431 0.5690 0.5690 0.0459 0.6827
0.6331 0.6331 0.5360 0.5360 0.2213 0.2213 0.4281 0.4281 0.3012 0.3159
0.4948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78188.21302818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99795942
PAW double counting = 82234.20084382 -81837.57069987
entropy T*S EENTRO = 0.10926598
eigenvalues EBANDS = -5191.34602617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20038940 eV
energy without entropy = -846.30965538 energy(sigma->0) = -846.23681139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.6460002E-02 (-0.1775027E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6755581 magnetization
Broyden mixing:
rms(total) = 0.36868E-01 rms(broyden)= 0.36818E-01
rms(prec ) = 0.45593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
8.7290 7.3616 2.8267 2.8267 1.6975 1.6975 1.6166 1.6166 1.3544 1.3544
1.5903 1.5903 0.7050 0.7050 1.0775 1.0775 0.9592 0.9592 1.0057 1.0057
0.2814 0.2814 0.8452 0.8452 0.7578 0.7578 0.5682 0.5682 0.0514 0.2657
0.2657 0.5553 0.5553 0.2511 0.2511 0.3748 0.3748 0.6705 0.6019 0.6019
0.5198 0.5198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78188.97978304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99793220
PAW double counting = 82233.13013400 -81836.49995065
entropy T*S EENTRO = 0.09074419
eigenvalues EBANDS = -5190.56722171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20684940 eV
energy without entropy = -846.29759360 energy(sigma->0) = -846.23709747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.1702109E-03 (-0.3753762E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6757645 magnetization
Broyden mixing:
rms(total) = 0.37915E-01 rms(broyden)= 0.37915E-01
rms(prec ) = 0.47917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
8.5051 7.3649 1.9205 1.9205 2.8281 2.8281 1.6235 1.6235 1.3469 1.3469
1.5956 1.5956 0.9123 0.9123 1.0840 1.0840 0.9707 0.9707 0.9919 0.9919
0.2941 0.2941 0.0357 0.0278 0.5640 0.5640 0.7659 0.7659 0.8513 0.8513
0.2985 0.2985 0.5607 0.5607 0.2491 0.2491 0.6704 0.6063 0.6063 0.3900
0.3900 0.5183 0.5183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78188.83389085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99707432
PAW double counting = 82233.76358163 -81837.13302975
entropy T*S EENTRO = 0.09324010
eigenvalues EBANDS = -5190.71495024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20667919 eV
energy without entropy = -846.29991929 energy(sigma->0) = -846.23775923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7233612E-06 (-0.5367075E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6757645 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.90412461
-Hartree energ DENC = -78188.82956468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99708855
PAW double counting = 82233.72643002 -81837.09588115
entropy T*S EENTRO = 0.09334044
eigenvalues EBANDS = -5190.71938724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20667847 eV
energy without entropy = -846.30001891 energy(sigma->0) = -846.23779195
--------------------------------------------------------------------------------------------------------
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 -90.1279 2 -90.1643 3 -89.9961 4 -89.9073 5 -89.8219
6 -90.1268 7 -90.1218 8 -90.0038 9 -90.1011 10 -89.6986
11 -89.8877 12 -90.2486 13 -90.1130 14 -90.0962 15 -90.2867
16 -90.1395 17 -90.9627 18 -89.9272 19 -90.2015 20 -90.0935
21 -90.2459 22 -90.0651 23 -90.0267 24 -90.3563 25 -89.9093
26 -90.3798 27 -90.0871 28 -91.0446 29 -90.5226 30 -90.3592
31 -90.4212 32 -75.4163 33 -76.1466 34 -76.0257 35 -75.8293
36 -76.3943 37 -75.9105 38 -76.0200 39 -75.5592 40 -75.9518
41 -76.0638 42 -75.9584 43 -75.4161 44 -76.0404 45 -76.0713
46 -76.0359 47 -76.4893 48 -75.4258 49 -75.7731 50 -75.9848
51 -75.9352 52 -76.3910 53 -76.0299 54 -76.0384 55 -76.0376
56 -75.9466 57 -76.1377 58 -75.9572 59 -76.2146 60 -75.9717
61 -75.9185 62 -76.3293 63 -75.4178 64 -76.3266 65 -76.0059
66 -76.7126 67 -76.4499 68 -76.2516 69 -75.9860 70 -76.3864
71 -75.9548 72 -76.1629 73 -75.9393 74 -76.3559 75 -76.1114
76 -76.4920 77 -76.1318 78 -76.0575 79 -75.4441 80 -75.9220
81 -75.9701 82 -76.2532 83 -76.4487 84 -76.0536 85 -76.0317
86 -76.7304 87 -75.9490 88 -76.3509 89 -75.9308 90 -76.2953
91 -76.0255 92 -75.6889 93 -76.0364 94 -75.6781 95 -76.0678
96 -76.3009 97 -76.0969 98 -76.1492 99 -75.7869 100 -75.3951
101 -77.5985 102 -38.9067 103 -40.6845 104 -38.9530 105 -40.6645
106 -38.9321 107 -40.7272 108 -38.9676 109 -40.7254 110 -40.1809
111 -40.0252 112 -40.3980 113 -40.0141 114 -39.8884 115 -39.5679
116 -41.1435 117 -40.7931
E-fermi : -2.1238 XC(G=0): -6.1341 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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257 -2.9819 2.00000
258 -2.9625 2.00000
259 -2.9551 2.00000
260 -2.9374 2.00000
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262 -2.8883 2.00000
263 -2.8761 2.00000
264 -2.8639 2.00000
265 -2.8466 2.00000
266 -2.7614 2.00006
267 -2.7242 2.00018
268 -2.7028 2.00033
269 -2.6914 2.00045
270 -2.6620 2.00095
271 -2.6302 2.00201
272 -2.5735 2.00661
273 -2.5329 2.01376
274 -2.5120 2.01926
275 -2.4348 2.05031
276 -2.3848 2.06914
277 -2.3679 2.07091
278 -2.3333 2.05876
279 -2.2715 1.94503
280 -2.2145 1.68675
281 2.6769 -0.00000
282 3.1200 -0.00000
283 3.5824 0.00000
284 3.9415 0.00000
285 4.3810 0.00000
286 4.4051 0.00000
287 4.4995 0.00000
288 4.6025 0.00000
289 4.7101 0.00000
290 4.8822 0.00000
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292 5.0906 0.00000
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294 5.2701 0.00000
295 5.3108 0.00000
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297 5.3915 0.00000
298 5.4318 0.00000
299 5.5117 0.00000
300 5.5927 0.00000
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302 5.7191 0.00000
303 5.7716 0.00000
304 5.8790 0.00000
305 5.9111 0.00000
306 5.9457 0.00000
307 5.9790 0.00000
308 6.0285 0.00000
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310 6.1631 0.00000
311 6.2203 0.00000
312 6.2796 0.00000
313 6.3367 0.00000
314 6.3871 0.00000
315 6.4336 0.00000
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318 6.4991 0.00000
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335 7.0291 0.00000
336 7.0528 0.00000
337 7.0929 0.00000
338 7.1007 0.00000
339 7.1238 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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5 -21.5289 2.00000
6 -21.4473 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.189 26.777 -0.002 -0.001 -0.001 -0.005 -0.002 -0.002
26.777 37.370 -0.003 -0.001 -0.002 -0.006 -0.002 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ 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 57754.55685 57489.29470-69066.13576 -0.32872 340.44068 -131.04132
Hartree 67763.09964 67273.24947-56862.64195 52.59530 369.85474 -73.11337
E(xc) -2610.73117 -2609.33990 -2610.83999 0.68401 -0.18311 -0.47741
Local ************************118017.37894 -36.76875 -725.20851 172.89086
n-local -802.01194 -796.72013 -782.74891 -9.88491 -3.70400 1.27997
augment 335.62542 331.44908 330.42998 0.19209 1.26329 1.80840
Kinetic 10534.80172 10466.56137 10448.70197 2.19903 18.11436 28.21386
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3424624 -26.0243711 -42.2585210 8.6880458 0.5774480 -0.4390085
in kB -13.2110051 -18.7438356 -30.4363463 6.2574923 0.4159021 -0.3161922
external PRESSURE = -20.7970624 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.526E+01 0.112E+02 0.735E+02 -.481E+01 -.104E+02 -.737E+02 -.457E+00 -.792E+00 -.601E-01 0.176E-01 0.441E-01 0.410E+00
0.227E+01 0.780E+01 0.231E+03 -.243E+01 -.760E+01 -.231E+03 0.817E-01 -.269E+00 -.345E+00 0.493E-02 0.173E-01 0.358E+00
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0.221E+01 -.906E+01 0.508E+03 -.265E+01 0.118E+02 -.510E+03 0.313E+00 -.265E+01 0.140E+01 0.765E-01 -.815E-01 0.843E-01
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-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.575E-02 -.203E-01 -.354E-01
-.330E+02 0.417E+02 -.298E+02 0.385E+02 -.449E+02 0.256E+02 -.556E+01 0.326E+01 0.423E+01 -.227E-01 0.233E-01 0.568E-01
0.461E+02 0.534E+02 -.959E+02 -.517E+02 -.577E+02 0.928E+02 0.579E+01 0.447E+01 0.321E+01 0.200E-01 0.625E-02 0.973E-02
0.472E+02 -.768E+02 -.145E+03 -.521E+02 0.833E+02 0.144E+03 0.496E+01 -.655E+01 0.641E+00 -.107E-01 -.421E-01 -.360E-01
-.243E+02 0.759E+02 -.159E+03 0.268E+02 -.837E+02 0.159E+03 -.246E+01 0.779E+01 -.217E+00 0.215E-01 0.119E-01 -.409E-01
0.346E+02 0.179E+01 -.196E+03 -.390E+02 -.498E+01 0.202E+03 0.448E+01 0.316E+01 -.617E+01 0.364E-01 -.101E-01 -.349E-01
-.904E+02 0.107E+01 -.142E+03 0.980E+02 -.946E+00 0.141E+03 -.787E+01 -.144E+00 0.150E+01 -.818E-01 0.347E-02 -.821E-01
-.343E+02 -.570E+02 -.177E+03 0.402E+02 0.610E+02 0.183E+03 -.562E+01 -.364E+01 -.548E+01 0.121E-01 -.310E-01 -.130E+00
0.703E+02 -.738E+02 -.111E+03 -.748E+02 0.785E+02 0.107E+03 0.468E+01 -.470E+01 0.440E+01 0.377E-01 -.420E-01 -.124E+00
-----------------------------------------------------------------------------------------------
-.109E+03 -.843E+02 0.599E+02 0.369E-12 0.114E-12 0.838E-12 0.110E+03 0.838E+02 -.841E+02 -.252E+00 0.570E+00 0.243E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.011027 0.138798 0.121458
3.61639 1.20186 7.19583 -0.077481 -0.053240 -0.012037
2.93754 0.85275 14.24360 -0.132474 0.111331 0.302798
0.95336 3.86737 3.50655 -0.054669 0.028912 0.053693
0.88511 3.71588 10.83686 -0.106774 0.440653 -0.603524
3.39957 3.60760 5.35624 -0.003229 0.011754 -0.024281
3.33990 3.36047 12.55921 0.014962 0.217583 0.091965
1.23036 6.14443 8.94875 -0.105893 -0.215025 0.254493
3.67381 6.07690 7.18436 -0.035583 0.002520 0.119433
3.26071 5.76088 14.43392 0.023855 -0.185955 0.195094
1.08088 8.72505 3.43409 -0.061042 0.071812 0.040841
0.83505 8.52989 10.86021 0.326085 -0.222736 -0.057244
3.47900 8.48857 5.35309 -0.005695 -0.045465 -0.025540
3.34658 8.17266 12.62232 0.158385 -0.107218 0.263408
6.06295 1.68164 9.06016 0.036578 -0.042335 -0.168672
8.44711 0.95776 7.22042 0.087159 -0.021636 -0.056068
7.89134 1.21766 14.47568 0.042372 0.134262 0.125809
5.78885 3.58967 3.47989 0.029791 0.015470 0.086875
5.82152 4.13223 10.79981 -0.218169 0.875464 -0.098826
8.22723 3.38064 5.37634 0.040200 0.053805 -0.021213
8.14601 3.45643 12.55728 0.250367 -0.002838 0.232054
6.13485 6.60862 9.02305 -0.051255 -0.083948 0.158193
8.50944 5.88563 7.14719 0.076437 0.035556 0.083848
7.96585 6.42511 15.28531 0.147495 -0.043319 -0.149238
5.86005 8.46696 3.45793 0.028030 0.060067 0.108185
5.72428 9.00627 10.85230 0.315859 -0.677886 0.558150
8.32562 8.27961 5.30484 0.022262 0.001515 -0.063583
8.17113 8.35425 12.77020 -0.004038 -0.160871 0.135631
9.39949 3.78568 15.24691 0.062667 -0.009488 0.181582
5.23638 2.19461 15.24775 -0.134920 -0.010564 0.194966
5.53318 5.05883 16.52009 0.034981 0.001060 0.135058
0.67119 0.16173 2.42132 0.035337 -0.007950 0.023743
0.76780 0.29346 10.27278 -0.096742 -0.025557 -0.025433
2.91128 2.35946 6.28834 0.000818 0.020125 0.007724
2.92652 1.80249 12.90939 0.003496 -0.204838 -0.064146
1.47831 2.63152 2.52086 0.016661 -0.005171 -0.028645
1.49556 2.70844 9.72226 -0.034669 -0.214800 -0.144622
4.04844 4.78404 6.27610 0.025066 -0.093109 -0.041146
3.43571 4.23505 13.93610 0.069658 0.009003 -0.008149
4.50654 3.02370 4.31286 0.047700 -0.030126 -0.026462
4.34341 3.66693 11.26079 -0.397844 -0.686815 1.129258
2.14386 4.25717 4.55451 -0.056239 0.028543 -0.015761
1.90730 3.95623 12.03459 -0.070651 0.005587 -0.094531
2.57870 0.69806 8.34730 0.040990 -0.009031 -0.043396
1.45841 0.69026 14.91874 -0.180244 -0.110057 -0.164252
0.11021 1.42344 7.87481 -0.054267 0.011888 -0.048344
8.73560 2.26520 15.43877 -0.075900 -0.069530 -0.056322
0.46855 5.08377 2.57039 0.034153 0.009277 0.007494
0.66453 5.14960 10.10374 -0.273198 0.182213 -0.455242
2.97805 7.24526 6.28421 -0.016822 0.067613 -0.039332
3.71400 6.69491 13.17730 0.038696 0.193384 -0.203523
1.58928 7.44464 2.49881 0.014071 -0.041924 -0.028037
1.37728 7.59736 9.65529 -0.041998 0.129980 0.002402
4.08337 9.68223 6.28579 0.022884 -0.042639 -0.007603
3.64365 9.19224 13.86150 0.053680 -0.214620 -0.195055
4.61780 7.90053 4.34818 0.031772 -0.000393 -0.008069
4.25961 8.49336 11.33067 0.301690 0.154799 -0.337969
2.24916 9.12422 4.50229 -0.039500 0.026840 -0.014760
1.79905 8.39877 12.17158 -0.097331 0.050904 -0.037287
2.67365 5.63953 8.39714 0.076368 0.031109 -0.102254
0.25361 6.27231 7.66067 -0.030387 0.059448 -0.097868
9.00127 5.24915 15.93639 -0.112474 0.178636 -0.027993
5.41072 9.63904 2.44869 0.023875 -0.007738 -0.018789
5.58200 0.79556 10.34351 0.083528 -0.044231 0.231373
7.93904 1.91280 6.00913 -0.032248 0.035922 0.013395
7.62620 1.97806 13.04568 -0.041744 0.004487 -0.013419
6.31234 2.32119 2.53686 -0.014298 -0.017033 -0.025391
6.39338 3.17739 9.61049 0.083766 -0.069291 0.182694
8.53974 4.34863 6.64330 -0.019096 -0.107816 -0.071550
8.97901 4.19248 13.73202 -0.117169 -0.035805 -0.312614
9.47558 3.22251 4.35528 0.080220 -0.034101 -0.038169
9.19630 3.19497 11.41241 1.012531 -0.335210 -1.681815
6.95325 3.96298 4.55802 -0.072708 0.016222 -0.026213
6.86229 4.26135 12.05230 -0.228038 0.081677 -0.162806
7.36775 0.96360 8.43014 -0.086144 0.023026 0.062405
6.47261 1.05983 15.30226 0.016281 -0.000942 -0.078865
4.92637 1.82554 7.91693 0.060256 0.013098 0.063301
3.79699 1.47596 15.50199 0.050386 -0.002495 -0.080738
5.37401 4.77851 2.47698 0.002717 0.015978 -0.046947
5.70209 5.65574 10.26315 -0.197163 0.065787 -0.370229
8.02405 6.79255 5.89061 -0.035939 0.056215 -0.023185
8.14000 7.01341 13.73504 0.132898 0.108882 -0.022388
6.35244 7.18407 2.51896 0.011040 -0.022342 -0.030529
6.29235 8.10836 9.62738 -0.011919 0.117375 -0.075853
8.64195 9.21814 6.59683 0.006560 -0.039305 -0.010761
8.57950 9.54787 13.94313 0.020758 0.042415 -0.061292
9.57290 8.14634 4.28435 0.092336 -0.022141 -0.021317
9.10077 8.08767 11.38626 -0.851130 0.469288 1.888630
7.05564 8.87635 4.48975 -0.086644 0.039903 -0.048097
6.72781 8.83501 12.16386 0.017846 0.046852 -0.004493
7.53745 6.07474 8.42896 -0.021581 -0.007315 -0.029967
6.53347 5.67769 15.32651 0.048602 -0.152791 -0.155392
5.04257 6.65376 7.83014 -0.010964 0.021206 -0.071993
4.19149 5.82361 15.77537 -0.038087 0.176106 0.143867
5.36383 3.42339 16.28859 0.120658 0.001620 -0.128227
5.24218 2.64113 13.65514 0.164125 -0.041987 -0.169650
8.13543 7.62997 16.39176 -0.028574 -0.037550 -0.091457
1.17782 3.58796 15.77453 0.020707 -0.006354 -0.007376
1.77030 6.33456 14.79624 -0.042954 0.046779 0.065004
6.57019 5.12939 17.87105 -0.040927 0.247532 -0.428465
4.29080 5.64151 18.07389 -0.535744 -0.554838 -0.352192
0.97890 1.10553 2.51757 -0.009460 -0.070641 -0.007699
1.91994 2.91559 1.70414 0.009931 -0.005132 0.001287
0.90863 5.97807 2.57133 -0.007327 -0.037640 0.004338
2.02044 7.69333 1.66475 0.000819 -0.001581 0.022497
5.74587 0.83143 2.53578 0.000447 -0.041448 -0.018067
6.68857 2.58671 1.68167 0.009006 -0.000355 0.000114
5.74850 5.70069 2.54215 0.012021 -0.007696 0.003131
6.74205 7.43679 1.66582 0.014388 -0.008617 0.012074
5.96552 2.21225 13.13789 -0.083101 0.105477 0.052868
0.76010 0.14088 14.49936 0.184452 0.137682 0.095837
7.53893 8.39174 16.28767 0.079228 -0.014401 0.010690
1.45118 2.64826 15.78656 0.075887 -0.034754 0.006379
1.26210 5.94387 15.52938 0.064349 -0.034957 0.030647
7.52688 5.14577 17.65457 -0.321077 -0.017337 0.035873
4.90135 6.08594 18.67869 0.232898 0.314907 0.349108
3.72234 6.26187 17.55195 0.249453 -0.095419 0.392706
-----------------------------------------------------------------------------------
total drift: 0.078456 0.050218 0.069482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2066784684 eV
energy without entropy= -846.3000189120 energy(sigma->0) = -846.23779195
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.502 2.119
4 0.628 0.983 0.504 2.115
5 0.625 0.999 0.532 2.155
6 0.619 0.976 0.509 2.104
7 0.606 0.932 0.478 2.016
8 0.620 0.983 0.518 2.120
9 0.619 0.978 0.513 2.111
10 0.625 0.983 0.508 2.116
11 0.627 0.984 0.505 2.116
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.509 2.102
14 0.624 0.988 0.519 2.131
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.124
17 0.619 0.947 0.472 2.038
18 0.629 0.984 0.501 2.114
19 0.622 0.984 0.517 2.122
20 0.618 0.982 0.520 2.119
21 0.635 1.029 0.556 2.220
22 0.619 0.988 0.526 2.133
23 0.620 0.988 0.524 2.133
24 0.619 0.939 0.462 2.020
25 0.629 0.984 0.501 2.114
26 0.615 0.967 0.503 2.085
27 0.618 0.981 0.519 2.117
28 0.599 0.889 0.429 1.917
29 0.625 0.962 0.480 2.067
30 0.624 0.965 0.485 2.074
31 0.591 0.875 0.430 1.896
32 1.238 2.983 0.009 4.230
33 1.232 3.000 0.005 4.237
34 1.235 2.987 0.006 4.227
35 1.236 2.974 0.006 4.216
36 1.237 2.970 0.010 4.217
37 1.234 3.000 0.006 4.240
38 1.232 2.996 0.005 4.233
39 1.237 3.003 0.006 4.245
40 1.234 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.233 2.990 0.005 4.229
43 1.238 3.001 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.966 0.010 4.214
46 1.230 3.005 0.005 4.240
47 1.237 2.961 0.006 4.203
48 1.238 2.978 0.009 4.226
49 1.232 2.998 0.005 4.235
50 1.235 2.988 0.006 4.229
51 1.236 2.992 0.006 4.235
52 1.238 2.969 0.010 4.217
53 1.233 3.004 0.005 4.242
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.234 2.992 0.006 4.232
57 1.232 3.005 0.005 4.242
58 1.233 2.993 0.005 4.232
59 1.234 2.997 0.005 4.236
60 1.236 2.991 0.006 4.233
61 1.233 3.003 0.005 4.241
62 1.241 2.943 0.006 4.191
63 1.239 2.975 0.009 4.223
64 1.235 2.993 0.006 4.233
65 1.234 2.998 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.970 0.010 4.217
68 1.236 2.989 0.006 4.231
69 1.233 3.003 0.005 4.241
70 1.241 2.997 0.007 4.245
71 1.229 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.995 0.005 4.232
74 1.238 3.000 0.006 4.245
75 1.232 3.005 0.005 4.242
76 1.240 2.953 0.006 4.199
77 1.231 3.004 0.005 4.240
78 1.243 2.971 0.007 4.221
79 1.238 2.976 0.009 4.223
80 1.234 3.002 0.006 4.242
81 1.235 2.995 0.006 4.236
82 1.230 2.966 0.004 4.200
83 1.238 2.970 0.010 4.217
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.947 0.005 4.185
87 1.229 3.013 0.004 4.245
88 1.239 2.955 0.006 4.199
89 1.232 2.996 0.005 4.233
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.246
92 1.242 2.968 0.006 4.216
93 1.231 3.008 0.005 4.243
94 1.238 2.962 0.005 4.205
95 1.230 2.988 0.005 4.223
96 1.246 2.980 0.010 4.236
97 1.245 2.949 0.011 4.204
98 1.246 2.960 0.011 4.216
99 1.243 2.959 0.010 4.212
100 1.245 2.934 0.010 4.190
101 1.249 2.960 0.015 4.223
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.146 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.153 0.006 0.000 0.160
117 0.145 0.005 0.000 0.151
--------------------------------------------------
tot 108.09 239.20 16.07 363.36
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1134.124
User time (sec): 853.029
System time (sec): 281.096
Elapsed time (sec): 1135.046
Maximum memory used (kb): 956272.
Average memory used (kb): N/A
Minor page faults: 394564
Major page faults: 0
Voluntary context switches: 35284