iterations/neb0_image05_iter75_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 00:30:48
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 0.087 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 0.334 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 1.66 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 0.388 0.651- 70 1.62 98 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 1.67 100 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 0.897 0.232 0.659- 17 1.66 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 0.563- 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 0.881 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 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.430 0.597 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 0.181 0.650 0.631- 114 0.97 10 1.64
100 0.674 0.526 0.763- 115 0.98 31 1.70
101 0.440 0.580 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 0.773 0.861 0.695- 97 0.97
113 0.149 0.272 0.674- 98 0.98
114 0.129 0.610 0.663- 99 0.97
115 0.772 0.528 0.754- 100 0.98
116 0.503 0.625 0.798- 101 0.97
117 0.383 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
0.301487930 0.087444790 0.608011570
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342791820 0.344963500 0.536084950
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.334469670 0.591270240 0.616140150
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343452230 0.838741720 0.538753980
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.809920310 0.124875650 0.617848690
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835909010 0.354668140 0.535980830
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817326070 0.659279620 0.652435870
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838535200 0.857258520 0.545091820
0.964581170 0.388473940 0.650799260
0.537481280 0.225080190 0.650816260
0.567794060 0.518946750 0.705220830
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300340690 0.185006850 0.551066040
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.352736950 0.434740220 0.594855220
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195748510 0.406029350 0.513706490
0.264636230 0.071637870 0.356300840
0.149746090 0.070889020 0.636824590
0.011309780 0.146078830 0.336132900
0.896510190 0.232439430 0.658980060
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381190710 0.687034200 0.562566100
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.373955780 0.943473820 0.591672950
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184688510 0.861899480 0.519546670
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923656430 0.538656090 0.680186520
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782687580 0.202885220 0.556829190
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921474550 0.430200620 0.586172570
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.704268240 0.437282520 0.514462410
0.756106810 0.098888730 0.359836870
0.664286460 0.108623600 0.653128980
0.505562790 0.187344010 0.337930610
0.389803340 0.151338760 0.661700640
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.835273190 0.719629450 0.586326860
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880548570 0.979830960 0.595135100
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690491130 0.906695190 0.519223690
0.773522520 0.623413830 0.359786520
0.670273610 0.582713360 0.654352430
0.517488120 0.682834440 0.334225970
0.430121310 0.597441680 0.673396270
0.550492160 0.351262890 0.695241230
0.538054740 0.270926020 0.582874090
0.834716320 0.782882370 0.699648330
0.120889250 0.368138610 0.673316720
0.181380030 0.650090180 0.631472850
0.674172480 0.525535450 0.762845520
0.440116110 0.579602620 0.771368280
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
0.612338250 0.226952350 0.560737170
0.078081250 0.014436500 0.618892520
0.773467100 0.861058740 0.695212130
0.148868860 0.271682700 0.673860330
0.129203400 0.610046910 0.662826410
0.772457750 0.528169430 0.753903020
0.502992860 0.624845550 0.797513740
0.382593650 0.643242330 0.748868470
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
0.30148793 0.08744479 0.60801157
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34279182 0.34496350 0.53608495
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33446967 0.59127024 0.61614015
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34345223 0.83874172 0.53875398
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.80992031 0.12487565 0.61784869
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83590901 0.35466814 0.53598083
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81732607 0.65927962 0.65243587
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83853520 0.85725852 0.54509182
0.96458117 0.38847394 0.65079926
0.53748128 0.22508019 0.65081626
0.56779406 0.51894675 0.70522083
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30034069 0.18500685 0.55106604
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35273695 0.43474022 0.59485522
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19574851 0.40602935 0.51370649
0.26463623 0.07163787 0.35630084
0.14974609 0.07088902 0.63682459
0.01130978 0.14607883 0.33613290
0.89651019 0.23243943 0.65898006
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38119071 0.68703420 0.56256610
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37395578 0.94347382 0.59167295
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18468851 0.86189948 0.51954667
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92365643 0.53865609 0.68018652
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78268758 0.20288522 0.55682919
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92147455 0.43020062 0.58617257
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70426824 0.43728252 0.51446241
0.75610681 0.09888873 0.35983687
0.66428646 0.10862360 0.65312898
0.50556279 0.18734401 0.33793061
0.38980334 0.15133876 0.66170064
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83527319 0.71962945 0.58632686
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88054857 0.97983096 0.59513510
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69049113 0.90669519 0.51922369
0.77352252 0.62341383 0.35978652
0.67027361 0.58271336 0.65435243
0.51748812 0.68283444 0.33422597
0.43012131 0.59744168 0.67339627
0.55049216 0.35126289 0.69524123
0.53805474 0.27092602 0.58287409
0.83471632 0.78288237 0.69964833
0.12088925 0.36813861 0.67331672
0.18138003 0.65009018 0.63147285
0.67417248 0.52553545 0.76284552
0.44011611 0.57960262 0.77136828
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
0.61233825 0.22695235 0.56073717
0.07808125 0.01443650 0.61889252
0.77346710 0.86105874 0.69521213
0.14886886 0.27168270 0.67386033
0.12920340 0.61004691 0.66282641
0.77245775 0.52816943 0.75390302
0.50299286 0.62484555 0.79751374
0.38259365 0.64324233 0.74886847
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93779487 0.85209002 14.24430050
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34027319 3.36143473 12.55922666
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.25917949 5.76152643 14.43473427
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34670843 8.17296772 12.62175584
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89212268 1.21682829 14.47476140
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14536488 3.45599985 12.55678737
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96428677 6.42423159 15.28505878
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17095532 8.35340134 12.77023673
9.39918759 3.78541438 15.24671681
5.23738959 2.19325340 15.24711508
5.53276701 5.05678319 16.52168793
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92661579 1.80276595 12.91019884
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.43718172 4.23624782 13.93607774
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90743612 3.95647992 12.03495126
2.57870011 0.69806233 8.34730206
1.45917382 0.69076530 14.91932271
0.11020612 1.42343886 7.87481402
8.73588217 2.26496419 15.43837397
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71444426 6.69468110 13.17961857
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64394479 9.19351081 13.86152454
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79966394 8.39862434 12.17177313
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00040382 5.24883731 15.93519213
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62675824 1.97697851 13.04521608
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97914289 4.19201251 13.73266339
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.86261510 4.26102081 12.05266071
7.36774671 0.96360343 8.43014304
6.47301984 1.05846312 15.30129674
4.92636561 1.82553998 7.91693019
3.79836848 1.47469331 15.50211085
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13916925 7.01229964 13.73627805
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58034704 9.54778642 13.94263468
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72836653 8.83512807 12.16420646
7.53745096 6.07474385 8.42896346
6.53136054 5.67814545 15.32995934
5.04256984 6.65375729 7.83013907
4.19123968 5.82166291 15.77611233
5.36417176 3.42281800 16.28788906
5.24297756 2.63998984 13.65538766
8.13374293 7.62865634 16.39113719
1.17798354 3.58726042 15.77424865
1.76742505 6.33468674 14.79394386
6.56935238 5.12098560 17.87170073
4.28863221 5.64783340 18.07136923
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
5.96681986 2.21149632 13.13677098
0.76084869 0.14067388 14.49921591
7.53691093 8.39043190 16.28720731
1.45062581 2.64736317 15.78698418
1.25899927 5.94449231 15.52848503
7.52707550 5.14665194 17.66219870
4.90132339 6.08869499 18.68389670
3.72811496 6.26795910 17.54425088
--------------------------------------------------------------------------------------------------------
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) : 0.4227321E+04 (-0.2387628E+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 = 46177.43662016
-Hartree energ DENC = -76285.59454344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24639594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00880828
eigenvalues EBANDS = -1937.83571603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.32148131 eV
energy without entropy = 4227.31267303 energy(sigma->0) = 4227.31854521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4655744E+04 (-0.4559538E+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 = 46177.43662016
-Hartree energ DENC = -76285.59454344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24639594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02191610
eigenvalues EBANDS = -6593.59314811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.42284295 eV
energy without entropy = -428.44475905 energy(sigma->0) = -428.43014832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140334E+03 (-0.5117689E+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 = 46177.43662016
-Hartree energ DENC = -76285.59454344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24639594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05157133
eigenvalues EBANDS = -7107.65624146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.45628107 eV
energy without entropy = -942.50785240 energy(sigma->0) = -942.47347151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233299E+02 (-0.1228568E+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 = 46177.43662016
-Hartree energ DENC = -76285.59454344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24639594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05329759
eigenvalues EBANDS = -7119.99095619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.78926954 eV
energy without entropy = -954.84256713 energy(sigma->0) = -954.80703540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4063465E+00 (-0.4058098E+00)
number of electron 559.9999933 magnetization
augmentation part 51.8854614 magnetization
Broyden mixing:
rms(total) = 0.81120E+01 rms(broyden)= 0.81064E+01
rms(prec ) = 0.84241E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -76285.59454344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24639594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05235453
eigenvalues EBANDS = -7120.39635962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19561603 eV
energy without entropy = -955.24797056 energy(sigma->0) = -955.21306754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079962E+03 (-0.4697549E+02)
number of electron 559.9999942 magnetization
augmentation part 42.2528276 magnetization
Broyden mixing:
rms(total) = 0.37468E+01 rms(broyden)= 0.37445E+01
rms(prec ) = 0.37803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -77603.63897026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98264481
PAW double counting = 45835.85461067 -45439.18204000
entropy T*S EENTRO = 0.06555875
eigenvalues EBANDS = -5754.43501057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19941545 eV
energy without entropy = -847.26497419 energy(sigma->0) = -847.22126836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5234759E+00 (-0.1470700E+01)
number of electron 559.9999944 magnetization
augmentation part 41.5615057 magnetization
Broyden mixing:
rms(total) = 0.14634E+01 rms(broyden)= 0.14631E+01
rms(prec ) = 0.14936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.2749 1.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -77821.18214307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.11912290
PAW double counting = 65351.20927496 -64954.21269472
entropy T*S EENTRO = 0.09596566
eigenvalues EBANDS = -5547.85925647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67593959 eV
energy without entropy = -846.77190525 energy(sigma->0) = -846.70792814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.3339097E+00 (-0.1638782E+00)
number of electron 559.9999940 magnetization
augmentation part 41.7836597 magnetization
Broyden mixing:
rms(total) = 0.61349E+00 rms(broyden)= 0.61338E+00
rms(prec ) = 0.63270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
1.0577 1.0577 2.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -77935.31625137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.99581745
PAW double counting = 75241.82978871 -74844.85878124
entropy T*S EENTRO = 0.03377859
eigenvalues EBANDS = -5437.18017320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34202989 eV
energy without entropy = -846.37580848 energy(sigma->0) = -846.35328942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.1293692E+00 (-0.5579260E-01)
number of electron 559.9999941 magnetization
augmentation part 41.7192886 magnetization
Broyden mixing:
rms(total) = 0.14186E+00 rms(broyden)= 0.14161E+00
rms(prec ) = 0.16010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
2.4510 1.2436 1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78056.00139094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16221714
PAW double counting = 82251.83690816 -81855.38001765
entropy T*S EENTRO = 0.09327339
eigenvalues EBANDS = -5321.07744195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21266070 eV
energy without entropy = -846.30593409 energy(sigma->0) = -846.24375183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1142105E-01 (-0.2164086E-01)
number of electron 559.9999941 magnetization
augmentation part 41.6820292 magnetization
Broyden mixing:
rms(total) = 0.14937E+00 rms(broyden)= 0.14876E+00
rms(prec ) = 0.17338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
2.5300 1.2495 1.0666 0.8712 0.5188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78092.08258621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29002119
PAW double counting = 82703.46718471 -82307.03354483
entropy T*S EENTRO = 0.10969381
eigenvalues EBANDS = -5286.12864158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22408175 eV
energy without entropy = -846.33377556 energy(sigma->0) = -846.26064636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.3912855E-01 (-0.1550373E-01)
number of electron 559.9999941 magnetization
augmentation part 41.6787358 magnetization
Broyden mixing:
rms(total) = 0.11934E+00 rms(broyden)= 0.11870E+00
rms(prec ) = 0.13428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0802
2.5373 1.2196 1.0920 0.6758 0.6758 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78103.65708852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52034449
PAW double counting = 82821.61582869 -82425.16557713
entropy T*S EENTRO = 0.11367696
eigenvalues EBANDS = -5274.76592885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18495321 eV
energy without entropy = -846.29863017 energy(sigma->0) = -846.22284553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1009411E-01 (-0.6276912E-02)
number of electron 559.9999940 magnetization
augmentation part 41.6749883 magnetization
Broyden mixing:
rms(total) = 0.65492E-01 rms(broyden)= 0.65015E-01
rms(prec ) = 0.75584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0818
2.5451 1.5416 0.9916 0.8638 0.8638 0.3831 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78106.01621452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54547460
PAW double counting = 82794.40457232 -82397.94028306
entropy T*S EENTRO = 0.12061323
eigenvalues EBANDS = -5272.44281284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17485910 eV
energy without entropy = -846.29547233 energy(sigma->0) = -846.21506351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4846931E-02 (-0.1669045E-02)
number of electron 559.9999941 magnetization
augmentation part 41.6786248 magnetization
Broyden mixing:
rms(total) = 0.47106E-01 rms(broyden)= 0.46889E-01
rms(prec ) = 0.59227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.5616 1.5505 1.0876 1.0876 1.0578 0.7324 0.3520 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78119.98195710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67229803
PAW double counting = 82497.73863801 -82101.19883597
entropy T*S EENTRO = 0.12122159
eigenvalues EBANDS = -5258.67516789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17001217 eV
energy without entropy = -846.29123376 energy(sigma->0) = -846.21041937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) : 0.1968639E-02 (-0.2360366E-02)
number of electron 559.9999940 magnetization
augmentation part 41.6795952 magnetization
Broyden mixing:
rms(total) = 0.40925E-01 rms(broyden)= 0.40545E-01
rms(prec ) = 0.52662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
2.5930 2.5930 1.0571 1.0571 0.8100 0.8100 0.6919 0.3254 0.3254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78132.34795422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74722258
PAW double counting = 82382.73234575 -81986.15883701
entropy T*S EENTRO = 0.12605036
eigenvalues EBANDS = -5246.42066214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16804353 eV
energy without entropy = -846.29409389 energy(sigma->0) = -846.21006032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.3168274E-02 (-0.1229367E-02)
number of electron 559.9999941 magnetization
augmentation part 41.6790999 magnetization
Broyden mixing:
rms(total) = 0.38045E-01 rms(broyden)= 0.37674E-01
rms(prec ) = 0.49784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0703
2.5626 2.5626 1.0510 1.0510 0.9266 0.9266 0.5075 0.5075 0.3038 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78146.63887737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85871103
PAW double counting = 82157.15162322 -81760.52726071
entropy T*S EENTRO = 0.12867092
eigenvalues EBANDS = -5232.29153349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16487526 eV
energy without entropy = -846.29354617 energy(sigma->0) = -846.20776556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.9316747E-03 (-0.6984660E-03)
number of electron 559.9999941 magnetization
augmentation part 41.6775713 magnetization
Broyden mixing:
rms(total) = 0.19203E-01 rms(broyden)= 0.19121E-01
rms(prec ) = 0.27085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
2.7364 2.5780 1.0803 1.0803 1.0821 1.0821 0.7000 0.4556 0.4556 0.3045
0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78150.20999528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87239726
PAW double counting = 82167.95168317 -81771.32786187
entropy T*S EENTRO = 0.12913676
eigenvalues EBANDS = -5228.73309478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16394358 eV
energy without entropy = -846.29308034 energy(sigma->0) = -846.20698917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1083006E-02 (-0.2449758E-03)
number of electron 559.9999940 magnetization
augmentation part 41.6774865 magnetization
Broyden mixing:
rms(total) = 0.14451E-01 rms(broyden)= 0.14412E-01
rms(prec ) = 0.20418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
2.9807 2.5692 1.5264 1.1683 0.9960 0.9960 0.8950 0.8950 0.4422 0.4422
0.3059 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78160.81974260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91180404
PAW double counting = 82154.43911801 -81757.80275516
entropy T*S EENTRO = 0.13094897
eigenvalues EBANDS = -5218.17819101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16502659 eV
energy without entropy = -846.29597556 energy(sigma->0) = -846.20867624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3254112E-02 (-0.2917912E-03)
number of electron 559.9999940 magnetization
augmentation part 41.6783671 magnetization
Broyden mixing:
rms(total) = 0.11300E-01 rms(broyden)= 0.11151E-01
rms(prec ) = 0.14584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1610
3.2557 2.5642 2.0742 1.0777 1.0777 1.0377 1.0377 0.7431 0.7431 0.4344
0.4344 0.3062 0.3062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78172.74461908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94024093
PAW double counting = 82169.36060856 -81772.71716510
entropy T*S EENTRO = 0.13399609
eigenvalues EBANDS = -5206.29513327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16828070 eV
energy without entropy = -846.30227679 energy(sigma->0) = -846.21294606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2818074E-02 (-0.2138323E-03)
number of electron 559.9999940 magnetization
augmentation part 41.6781002 magnetization
Broyden mixing:
rms(total) = 0.10744E-01 rms(broyden)= 0.10695E-01
rms(prec ) = 0.12578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
3.6776 2.5817 2.0968 1.2347 1.2347 1.0029 1.0029 0.7895 0.7895 0.5925
0.3061 0.3061 0.4190 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78179.35290681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95732475
PAW double counting = 82189.62305194 -81792.98184773
entropy T*S EENTRO = 0.13580254
eigenvalues EBANDS = -5199.70631462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17109877 eV
energy without entropy = -846.30690131 energy(sigma->0) = -846.21636629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1980222E-02 (-0.7635805E-04)
number of electron 559.9999940 magnetization
augmentation part 41.6772231 magnetization
Broyden mixing:
rms(total) = 0.68131E-02 rms(broyden)= 0.67991E-02
rms(prec ) = 0.79953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
4.4331 2.5586 2.3656 1.1577 1.1577 1.0077 1.0077 0.9511 0.9511 0.6919
0.6919 0.3061 0.3061 0.4231 0.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78183.22979367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97017223
PAW double counting = 82196.92362188 -81800.28498668
entropy T*S EENTRO = 0.13616598
eigenvalues EBANDS = -5195.84204989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17307899 eV
energy without entropy = -846.30924497 energy(sigma->0) = -846.21846765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1503930E-02 (-0.3196750E-04)
number of electron 559.9999940 magnetization
augmentation part 41.6772157 magnetization
Broyden mixing:
rms(total) = 0.36127E-02 rms(broyden)= 0.35980E-02
rms(prec ) = 0.45285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
5.1976 2.6423 2.4741 1.3335 1.3335 0.9978 0.9978 1.0340 1.0340 0.7272
0.7272 0.6136 0.3061 0.3061 0.4226 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78186.39784168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97534049
PAW double counting = 82211.79765679 -81815.15908174
entropy T*S EENTRO = 0.13617010
eigenvalues EBANDS = -5192.68061804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17458292 eV
energy without entropy = -846.31075302 energy(sigma->0) = -846.21997296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1169521E-02 (-0.1399132E-04)
number of electron 559.9999940 magnetization
augmentation part 41.6769397 magnetization
Broyden mixing:
rms(total) = 0.24387E-02 rms(broyden)= 0.24232E-02
rms(prec ) = 0.30120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
5.8645 2.8205 2.5358 1.5132 1.5132 1.0871 1.0871 0.9766 0.9766 0.8316
0.7169 0.7169 0.5876 0.3061 0.3061 0.4234 0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78188.20626668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97681179
PAW double counting = 82220.48961402 -81823.85279992
entropy T*S EENTRO = 0.13613481
eigenvalues EBANDS = -5190.87303763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17575245 eV
energy without entropy = -846.31188726 energy(sigma->0) = -846.22113072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.7121697E-03 (-0.5772656E-05)
number of electron 559.9999940 magnetization
augmentation part 41.6768414 magnetization
Broyden mixing:
rms(total) = 0.32124E-02 rms(broyden)= 0.32002E-02
rms(prec ) = 0.39078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
6.3395 2.8712 2.5428 2.1375 1.0738 1.0738 1.0964 1.0964 1.0338 1.0338
0.7804 0.7804 0.6794 0.3061 0.3061 0.5619 0.4225 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78188.98637089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97620764
PAW double counting = 82223.56392134 -81826.92834778
entropy T*S EENTRO = 0.13616384
eigenvalues EBANDS = -5190.09182992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17646461 eV
energy without entropy = -846.31262845 energy(sigma->0) = -846.22185256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.3858951E-03 (-0.4366702E-05)
number of electron 559.9999940 magnetization
augmentation part 41.6767642 magnetization
Broyden mixing:
rms(total) = 0.98143E-03 rms(broyden)= 0.95691E-03
rms(prec ) = 0.11463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
6.7641 2.9525 2.4695 2.0457 1.3372 1.3372 1.0482 1.0482 0.9850 0.9850
0.8376 0.8376 0.6681 0.6681 0.3061 0.3061 0.5544 0.4227 0.4227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78189.45049049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97666347
PAW double counting = 82220.63311262 -81823.99743048
entropy T*S EENTRO = 0.13613704
eigenvalues EBANDS = -5189.62863384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17685051 eV
energy without entropy = -846.31298755 energy(sigma->0) = -846.22222952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1356385E-03 (-0.1180886E-05)
number of electron 559.9999940 magnetization
augmentation part 41.6768301 magnetization
Broyden mixing:
rms(total) = 0.10856E-02 rms(broyden)= 0.10829E-02
rms(prec ) = 0.12285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
6.7881 2.9187 2.4536 1.9122 1.9122 1.3415 0.9787 0.9787 1.0285 1.0285
0.9450 0.9450 0.7340 0.7340 0.3061 0.3061 0.6023 0.5540 0.4226 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78189.56975500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97583968
PAW double counting = 82218.99201963 -81822.35622283
entropy T*S EENTRO = 0.13611466
eigenvalues EBANDS = -5189.50877345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17698615 eV
energy without entropy = -846.31310081 energy(sigma->0) = -846.22235770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.8628960E-04 (-0.6296695E-06)
number of electron 559.9999940 magnetization
augmentation part 41.6768732 magnetization
Broyden mixing:
rms(total) = 0.67830E-03 rms(broyden)= 0.67732E-03
rms(prec ) = 0.79415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
7.4352 3.3584 2.5220 2.2622 2.2622 1.0549 1.0549 1.0913 1.0913 1.0509
1.0509 0.9533 0.9533 0.7451 0.7451 0.6567 0.3061 0.3061 0.5532 0.4226
0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78189.59989800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97556354
PAW double counting = 82217.39339684 -81820.75740199
entropy T*S EENTRO = 0.13603661
eigenvalues EBANDS = -5189.47856059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17707244 eV
energy without entropy = -846.31310905 energy(sigma->0) = -846.22241798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.9571114E-04 (-0.7625294E-06)
number of electron 559.9999940 magnetization
augmentation part 41.6769391 magnetization
Broyden mixing:
rms(total) = 0.34223E-03 rms(broyden)= 0.34005E-03
rms(prec ) = 0.39081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
7.6831 3.5415 2.5718 2.5718 2.3204 1.0113 1.0113 1.0502 1.0502 1.0743
1.0743 1.0841 1.0841 0.9279 0.7207 0.7207 0.3061 0.3061 0.4226 0.4226
0.6212 0.5554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78189.70650476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97524035
PAW double counting = 82216.88688446 -81820.25075811
entropy T*S EENTRO = 0.13598172
eigenvalues EBANDS = -5189.37180295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17716815 eV
energy without entropy = -846.31314987 energy(sigma->0) = -846.22249539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1747608E-04 (-0.4003787E-06)
number of electron 559.9999940 magnetization
augmentation part 41.6769127 magnetization
Broyden mixing:
rms(total) = 0.31002E-03 rms(broyden)= 0.30883E-03
rms(prec ) = 0.34203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
7.7289 3.6898 2.5101 2.5068 2.5068 1.0313 1.0313 1.1687 1.1687 1.0636
1.0636 1.0257 1.0257 0.3061 0.3061 0.7344 0.7344 0.7865 0.4226 0.4226
0.6607 0.6607 0.5527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78189.71935229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97563200
PAW double counting = 82216.72897059 -81820.09283649
entropy T*S EENTRO = 0.13596363
eigenvalues EBANDS = -5189.35935423
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17718563 eV
energy without entropy = -846.31314926 energy(sigma->0) = -846.22250684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5606773E-05 (-0.1137270E-06)
number of electron 559.9999940 magnetization
augmentation part 41.6769127 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.43662016
-Hartree energ DENC = -78189.71954369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97576131
PAW double counting = 82217.04265609 -81820.40653297
entropy T*S EENTRO = 0.13595545
eigenvalues EBANDS = -5189.35927857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17719123 eV
energy without entropy = -846.31314668 energy(sigma->0) = -846.22250971
--------------------------------------------------------------------------------------------------------
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 -90.0898 2 -90.0886 3 -90.0855 4 -89.8354 5 -89.8786
6 -90.0446 7 -90.2231 8 -89.9643 9 -90.0151 10 -89.8115
11 -89.8370 12 -90.2585 13 -90.0425 14 -90.1620 15 -90.2357
16 -90.0443 17 -91.0366 18 -89.8392 19 -90.2191 20 -90.0002
21 -90.3098 22 -89.9994 23 -89.9254 24 -90.4417 25 -89.8404
26 -90.3808 27 -90.0127 28 -91.0941 29 -90.6056 30 -90.4518
31 -90.5294 32 -75.3824 33 -76.1281 34 -75.9468 35 -75.9626
36 -76.3840 37 -75.9071 38 -75.9288 39 -75.6598 40 -75.9098
41 -76.1016 42 -75.9307 43 -75.5743 44 -75.9650 45 -76.1628
46 -75.9398 47 -76.5585 48 -75.3604 49 -75.8184 50 -75.8910
51 -75.9897 52 -76.3737 53 -75.9978 54 -75.9600 55 -76.1042
56 -75.9141 57 -76.1592 58 -75.9271 59 -76.2309 60 -75.8707
61 -75.8058 62 -76.4083 63 -75.3703 64 -76.3057 65 -75.8974
66 -76.7745 67 -76.4152 68 -76.2229 69 -75.8675 70 -76.4435
71 -75.9197 72 -76.1969 73 -75.9154 74 -76.3761 75 -76.0215
76 -76.5592 77 -76.0640 78 -76.1327 79 -75.3648 80 -75.8848
81 -75.8581 82 -76.3197 83 -76.4193 84 -76.0100 85 -75.9262
86 -76.7860 87 -75.9279 88 -76.3692 89 -75.9257 90 -76.3172
91 -75.9012 92 -75.7867 93 -75.9343 94 -75.7799 95 -76.1424
96 -76.3749 97 -76.1867 98 -76.2199 99 -75.8719 100 -75.4920
101 -77.6908 102 -38.8667 103 -40.6169 104 -38.8776 105 -40.6016
106 -38.8488 107 -40.6412 108 -38.8636 109 -40.6478 110 -40.2565
111 -40.1072 112 -40.4775 113 -40.1024 114 -39.9848 115 -39.6845
116 -41.1727 117 -40.9058
E-fermi : -2.2161 XC(G=0): -6.1295 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4425 2.00000
2 -22.2379 2.00000
3 -21.6817 2.00000
4 -21.6379 2.00000
5 -21.5146 2.00000
6 -21.4616 2.00000
7 -21.3900 2.00000
8 -21.3521 2.00000
9 -21.2680 2.00000
10 -21.2551 2.00000
11 -21.2294 2.00000
12 -21.2053 2.00000
13 -21.1987 2.00000
14 -21.1528 2.00000
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24 -20.6699 2.00000
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27 -20.4737 2.00000
28 -20.4256 2.00000
29 -20.3795 2.00000
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34 -20.2154 2.00000
35 -20.1432 2.00000
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37 -20.1070 2.00000
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45 -19.8532 2.00000
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55 -19.6286 2.00000
56 -19.6126 2.00000
57 -19.6070 2.00000
58 -19.5970 2.00000
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60 -19.5600 2.00000
61 -19.5502 2.00000
62 -19.5445 2.00000
63 -19.5395 2.00000
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67 -19.4735 2.00000
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78 -10.6274 2.00000
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83 -9.8904 2.00000
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91 -9.4989 2.00000
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94 -8.9374 2.00000
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99 -8.6515 2.00000
100 -8.6383 2.00000
101 -8.5501 2.00000
102 -8.5172 2.00000
103 -8.4498 2.00000
104 -8.3479 2.00000
105 -8.3279 2.00000
106 -8.2699 2.00000
107 -8.1689 2.00000
108 -8.1189 2.00000
109 -8.0456 2.00000
110 -7.9595 2.00000
111 -7.9372 2.00000
112 -7.9319 2.00000
113 -7.9007 2.00000
114 -7.8781 2.00000
115 -7.8299 2.00000
116 -7.7998 2.00000
117 -7.7780 2.00000
118 -7.7601 2.00000
119 -7.7460 2.00000
120 -7.7148 2.00000
121 -7.7005 2.00000
122 -7.6582 2.00000
123 -7.6373 2.00000
124 -7.6163 2.00000
125 -7.5733 2.00000
126 -7.5428 2.00000
127 -7.4967 2.00000
128 -7.4841 2.00000
129 -7.4605 2.00000
130 -7.4040 2.00000
131 -7.3734 2.00000
132 -7.3473 2.00000
133 -7.3032 2.00000
134 -7.2852 2.00000
135 -7.2566 2.00000
136 -7.1831 2.00000
137 -7.1161 2.00000
138 -7.0962 2.00000
139 -6.9815 2.00000
140 -6.8974 2.00000
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142 -6.4383 2.00000
143 -6.1806 2.00000
144 -6.0445 2.00000
145 -5.8222 2.00000
146 -5.6728 2.00000
147 -5.6547 2.00000
148 -5.5773 2.00000
149 -5.5453 2.00000
150 -5.5205 2.00000
151 -5.4943 2.00000
152 -5.4498 2.00000
153 -5.4000 2.00000
154 -5.3517 2.00000
155 -5.3110 2.00000
156 -5.2891 2.00000
157 -5.2800 2.00000
158 -5.2732 2.00000
159 -5.2500 2.00000
160 -5.2294 2.00000
161 -5.1854 2.00000
162 -5.1819 2.00000
163 -5.1531 2.00000
164 -5.1350 2.00000
165 -5.0913 2.00000
166 -5.0583 2.00000
167 -5.0372 2.00000
168 -5.0027 2.00000
169 -4.9559 2.00000
170 -4.9024 2.00000
171 -4.8918 2.00000
172 -4.8838 2.00000
173 -4.8428 2.00000
174 -4.8373 2.00000
175 -4.8071 2.00000
176 -4.7890 2.00000
177 -4.7744 2.00000
178 -4.7588 2.00000
179 -4.7145 2.00000
180 -4.6701 2.00000
181 -4.6673 2.00000
182 -4.6467 2.00000
183 -4.6305 2.00000
184 -4.6130 2.00000
185 -4.5905 2.00000
186 -4.5444 2.00000
187 -4.5345 2.00000
188 -4.5060 2.00000
189 -4.4956 2.00000
190 -4.4755 2.00000
191 -4.4660 2.00000
192 -4.4605 2.00000
193 -4.4303 2.00000
194 -4.3941 2.00000
195 -4.3786 2.00000
196 -4.3445 2.00000
197 -4.3384 2.00000
198 -4.3261 2.00000
199 -4.2637 2.00000
200 -4.2539 2.00000
201 -4.2404 2.00000
202 -4.2162 2.00000
203 -4.1776 2.00000
204 -4.1569 2.00000
205 -4.1260 2.00000
206 -4.1142 2.00000
207 -4.0900 2.00000
208 -4.0734 2.00000
209 -4.0582 2.00000
210 -4.0383 2.00000
211 -4.0265 2.00000
212 -3.9883 2.00000
213 -3.9680 2.00000
214 -3.9334 2.00000
215 -3.9183 2.00000
216 -3.8604 2.00000
217 -3.8508 2.00000
218 -3.8245 2.00000
219 -3.7924 2.00000
220 -3.7609 2.00000
221 -3.7517 2.00000
222 -3.7334 2.00000
223 -3.7212 2.00000
224 -3.6860 2.00000
225 -3.6681 2.00000
226 -3.6373 2.00000
227 -3.6201 2.00000
228 -3.5935 2.00000
229 -3.5769 2.00000
230 -3.5651 2.00000
231 -3.5563 2.00000
232 -3.5339 2.00000
233 -3.5153 2.00000
234 -3.5034 2.00000
235 -3.4803 2.00000
236 -3.4604 2.00000
237 -3.4234 2.00000
238 -3.3674 2.00000
239 -3.3613 2.00000
240 -3.3517 2.00000
241 -3.3203 2.00000
242 -3.3168 2.00000
243 -3.2874 2.00000
244 -3.2686 2.00000
245 -3.2142 2.00000
246 -3.2108 2.00000
247 -3.2028 2.00000
248 -3.1695 2.00000
249 -3.1318 2.00000
250 -3.1199 2.00000
251 -3.0960 2.00000
252 -3.0819 2.00000
253 -3.0731 2.00000
254 -3.0646 2.00000
255 -3.0174 2.00000
256 -2.9897 2.00000
257 -2.9766 2.00000
258 -2.9315 2.00001
259 -2.9235 2.00001
260 -2.9090 2.00001
261 -2.8931 2.00002
262 -2.8738 2.00003
263 -2.8612 2.00005
264 -2.8288 2.00013
265 -2.8115 2.00021
266 -2.7927 2.00035
267 -2.7427 2.00125
268 -2.6969 2.00352
269 -2.6633 2.00694
270 -2.6307 2.01254
271 -2.5975 2.02135
272 -2.5287 2.04953
273 -2.4706 2.07026
274 -2.4559 2.07071
275 -2.4370 2.06573
276 -2.4316 2.06284
277 -2.3761 1.98009
278 -2.3565 1.92110
279 -2.3136 1.72625
280 -2.3119 1.71665
281 2.6098 -0.00000
282 3.1770 0.00000
283 3.5475 0.00000
284 3.9209 0.00000
285 4.4283 0.00000
286 4.4609 0.00000
287 4.4814 0.00000
288 4.5573 0.00000
289 4.6487 0.00000
290 4.8425 0.00000
291 4.8626 0.00000
292 5.0512 0.00000
293 5.1733 0.00000
294 5.2356 0.00000
295 5.3253 0.00000
296 5.3680 0.00000
297 5.4049 0.00000
298 5.4674 0.00000
299 5.5251 0.00000
300 5.5629 0.00000
301 5.6011 0.00000
302 5.6730 0.00000
303 5.7453 0.00000
304 5.8552 0.00000
305 5.8661 0.00000
306 5.9150 0.00000
307 5.9552 0.00000
308 5.9861 0.00000
309 6.0832 0.00000
310 6.1261 0.00000
311 6.2393 0.00000
312 6.2884 0.00000
313 6.3525 0.00000
314 6.3915 0.00000
315 6.4068 0.00000
316 6.4557 0.00000
317 6.4643 0.00000
318 6.4921 0.00000
319 6.5377 0.00000
320 6.5538 0.00000
321 6.6079 0.00000
322 6.6478 0.00000
323 6.6589 0.00000
324 6.6800 0.00000
325 6.7047 0.00000
326 6.7499 0.00000
327 6.7934 0.00000
328 6.8178 0.00000
329 6.8392 0.00000
330 6.8945 0.00000
331 6.9068 0.00000
332 6.9334 0.00000
333 6.9680 0.00000
334 6.9918 0.00000
335 7.0568 0.00000
336 7.0708 0.00000
337 7.0976 0.00000
338 7.1151 0.00000
339 7.1324 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4420 2.00000
2 -22.2213 2.00000
3 -21.7393 2.00000
4 -21.5879 2.00000
5 -21.5026 2.00000
6 -21.4220 2.00000
7 -21.4138 2.00000
8 -21.3883 2.00000
9 -21.2994 2.00000
10 -21.2651 2.00000
11 -21.1769 2.00000
12 -21.1685 2.00000
13 -21.1516 2.00000
14 -21.1233 2.00000
15 -21.0862 2.00000
16 -21.0710 2.00000
17 -21.0434 2.00000
18 -20.9851 2.00000
19 -20.9275 2.00000
20 -20.7636 2.00000
21 -20.6963 2.00000
22 -20.6825 2.00000
23 -20.6625 2.00000
24 -20.6418 2.00000
25 -20.5324 2.00000
26 -20.4774 2.00000
27 -20.4593 2.00000
28 -20.4410 2.00000
29 -20.3999 2.00000
30 -20.3885 2.00000
31 -20.3170 2.00000
32 -20.2510 2.00000
33 -20.2048 2.00000
34 -20.1468 2.00000
35 -20.1296 2.00000
36 -20.0956 2.00000
37 -20.0740 2.00000
38 -20.0477 2.00000
39 -20.0338 2.00000
40 -19.9985 2.00000
41 -19.9535 2.00000
42 -19.9173 2.00000
43 -19.8852 2.00000
44 -19.8690 2.00000
45 -19.8559 2.00000
46 -19.8410 2.00000
47 -19.8140 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57752.92616 57490.12386-69065.80178 -2.17247 339.15066 -130.13709
Hartree 67777.18233 67287.66570-56875.12952 51.72821 370.88663 -71.48735
E(xc) -2610.72174 -2609.32524 -2610.81458 0.68733 -0.17628 -0.46663
Local ************************118029.94134 -34.39025 -726.15976 170.09785
n-local -801.69888 -796.82059 -782.70336 -10.09568 -3.84892 1.07928
augment 335.56158 331.55149 330.43001 0.23943 1.35515 1.82057
Kinetic 10534.29916 10467.58715 10448.76551 2.54167 19.05541 28.13924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2876793 -25.7037980 -41.7151921 8.5382249 0.2628903 -0.9541283
in kB -13.1715480 -18.5129455 -30.0450182 6.1495851 0.1893445 -0.6872029
external PRESSURE = -20.5765039 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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0.315E-01 0.701E+02 0.696E+03 0.383E+00 -.869E+02 -.700E+03 -.326E+00 0.168E+02 0.345E+01 0.145E-03 -.272E-03 0.104E-02
0.946E+01 0.640E+02 -.129E+03 -.137E+02 -.802E+02 0.114E+03 0.530E+01 0.159E+02 0.124E+02 -.101E-02 -.336E-03 0.132E-04
0.546E+01 -.823E+02 0.643E+03 -.826E+01 0.102E+03 -.638E+03 0.274E+01 -.198E+02 -.508E+01 -.254E-03 -.440E-03 0.133E-02
-.931E+01 -.144E+03 -.319E+03 0.156E+01 0.166E+03 0.332E+03 0.751E+01 -.214E+02 -.134E+02 -.140E-03 0.239E-03 -.996E-04
-.314E+02 0.591E+02 0.146E+03 0.366E+02 -.742E+02 -.135E+03 -.530E+01 0.152E+02 -.118E+02 -.532E-03 -.236E-04 0.777E-04
0.103E+02 0.208E+03 -.911E+03 -.164E+02 -.230E+03 0.928E+03 0.611E+01 0.221E+02 -.164E+02 0.346E-03 0.263E-03 -.116E-03
-.149E+02 -.615E+02 0.291E+03 0.183E+02 0.778E+02 -.300E+03 -.335E+01 -.163E+02 0.904E+01 0.348E-03 -.421E-03 0.394E-03
0.740E+02 0.127E+03 -.994E+03 -.866E+02 -.130E+03 0.102E+04 0.127E+02 0.268E+01 -.288E+02 0.142E-03 0.703E-03 0.210E-03
0.707E+02 -.471E+02 0.905E+03 -.928E+02 0.412E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 0.285E-04 -.421E-03 0.108E-02
0.448E+02 -.584E+02 -.109E+03 -.559E+02 0.706E+02 0.124E+03 0.109E+02 -.122E+02 -.153E+02 0.266E-03 0.239E-03 -.318E-03
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.378E-03 0.280E-03 0.144E-02
-.256E+02 0.374E+01 -.491E+03 0.274E+02 -.193E+02 0.480E+03 -.167E+01 0.157E+02 0.105E+02 -.762E-03 -.486E-03 0.411E-03
-.551E+02 0.820E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.110E-03 0.504E-03 0.744E-03
-.612E+02 -.369E+02 0.812E+02 0.764E+02 0.489E+02 -.942E+02 -.151E+02 -.118E+02 0.130E+02 -.281E-03 0.393E-03 -.259E-03
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0.452E+01 0.490E+02 0.702E+03 -.459E+01 -.641E+02 -.706E+03 0.166E+00 0.151E+02 0.364E+01 0.131E-03 0.361E-03 0.102E-02
0.453E+02 0.617E+02 -.183E+03 -.593E+02 -.759E+02 0.167E+03 0.132E+02 0.146E+02 0.173E+02 -.808E-03 0.280E-03 -.212E-03
0.113E+01 -.921E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.411E+01 -.187E-03 0.272E-03 0.151E-02
0.231E+02 0.145E+02 -.390E+03 -.335E+02 -.853E+01 0.402E+03 0.104E+02 -.594E+01 -.122E+02 -.237E-03 -.148E-03 -.488E-03
-.364E+02 0.227E+02 0.127E+03 0.462E+02 -.301E+02 -.113E+03 -.980E+01 0.741E+01 -.144E+02 -.110E-02 0.327E-03 0.146E-03
0.277E+02 -.907E+02 -.622E+03 -.410E+02 0.866E+02 0.602E+03 0.133E+02 0.397E+01 0.198E+02 -.349E-03 0.558E-03 -.298E-03
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0.822E+02 -.175E+03 -.805E+03 -.842E+02 0.187E+03 0.817E+03 0.195E+01 -.124E+02 -.115E+02 0.193E-03 -.492E-03 -.319E-03
0.159E+02 0.116E+03 -.939E+03 -.163E+02 -.120E+03 0.957E+03 0.547E+00 0.459E+01 -.184E+02 0.291E-05 0.850E-03 0.298E-03
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0.101E+03 -.161E+03 -.726E+03 -.111E+03 0.188E+03 0.704E+03 0.100E+02 -.271E+02 0.226E+02 0.406E-03 -.623E-03 0.355E-03
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0.157E+03 -.366E+02 -.861E+03 -.167E+03 -.233E+01 0.863E+03 0.924E+01 0.384E+02 -.209E+01 -.536E-03 -.121E-02 -.730E-03
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-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.131E-03 -.227E-03 0.385E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.477E-04 0.114E-03 -.126E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.127E-04 -.114E-04 0.658E-04
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.453E-04 -.690E-04 -.861E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.902E-05 -.191E-04 0.153E-03
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.729E-04 0.858E-04 -.266E-04
-.329E+02 0.416E+02 -.297E+02 0.383E+02 -.447E+02 0.256E+02 -.554E+01 0.324E+01 0.422E+01 0.906E-04 0.644E-05 -.904E-04
0.460E+02 0.534E+02 -.959E+02 -.516E+02 -.577E+02 0.928E+02 0.577E+01 0.446E+01 0.320E+01 -.111E-04 0.709E-04 0.252E-04
0.472E+02 -.768E+02 -.145E+03 -.521E+02 0.833E+02 0.144E+03 0.495E+01 -.655E+01 0.639E+00 0.962E-04 -.241E-03 -.606E-04
-.243E+02 0.759E+02 -.159E+03 0.268E+02 -.837E+02 0.159E+03 -.245E+01 0.779E+01 -.223E+00 -.826E-04 0.260E-03 0.126E-03
0.344E+02 0.167E+01 -.196E+03 -.388E+02 -.482E+01 0.202E+03 0.446E+01 0.314E+01 -.615E+01 0.539E-04 -.805E-04 -.222E-04
-.907E+02 0.285E+00 -.143E+03 0.983E+02 -.880E-01 0.141E+03 -.789E+01 -.218E+00 0.145E+01 0.230E-03 -.959E-04 -.887E-04
-.340E+02 -.563E+02 -.177E+03 0.396E+02 0.600E+02 0.182E+03 -.552E+01 -.353E+01 -.543E+01 -.612E-04 -.226E-03 -.124E-03
0.699E+02 -.743E+02 -.111E+03 -.744E+02 0.791E+02 0.106E+03 0.466E+01 -.474E+01 0.448E+01 0.522E-04 -.293E-03 -.115E-03
-----------------------------------------------------------------------------------------------
-.109E+03 -.841E+02 0.788E+02 -.128E-12 0.270E-12 0.291E-11 0.109E+03 0.842E+02 -.788E+02 -.110E-02 0.222E-03 0.276E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.008137 0.101248 -0.007615
3.61639 1.20186 7.19583 -0.075209 -0.049556 -0.032232
2.93779 0.85209 14.24430 -0.130735 0.148049 0.278824
0.95336 3.86737 3.50655 -0.040456 0.008128 0.080444
0.88511 3.71588 10.83686 -0.114427 0.439734 -0.703652
3.39957 3.60760 5.35624 0.011446 0.019354 0.024692
3.34027 3.36143 12.55923 0.035329 0.189699 0.060270
1.23036 6.14443 8.94875 -0.092689 -0.188367 0.102358
3.67381 6.07690 7.18436 -0.022568 0.002073 0.108133
3.25918 5.76153 14.43473 0.062264 -0.176245 0.257887
1.08088 8.72505 3.43409 -0.002242 -0.004662 0.080047
0.83505 8.52989 10.86021 0.332381 -0.216227 -0.144570
3.47900 8.48857 5.35309 -0.001644 -0.057368 0.051882
3.34671 8.17297 12.62176 0.172313 -0.117427 0.235240
6.06295 1.68164 9.06016 0.064841 -0.074211 -0.270860
8.44711 0.95776 7.22042 0.083409 -0.012247 -0.086339
7.89212 1.21683 14.47476 0.041348 0.136497 0.129731
5.78885 3.58967 3.47989 0.014603 0.017165 0.052820
5.82152 4.13223 10.79981 -0.182318 0.908900 -0.214880
8.22723 3.38064 5.37634 0.037245 0.038465 0.072278
8.14536 3.45600 12.55679 0.279346 -0.004641 0.225476
6.13485 6.60862 9.02305 -0.020450 -0.097716 0.047016
8.50944 5.88563 7.14719 0.065166 0.030360 0.073552
7.96429 6.42423 15.28506 0.109977 -0.084143 -0.139279
5.86005 8.46696 3.45793 0.009864 0.023065 0.075241
5.72428 9.00627 10.85230 0.353046 -0.675468 0.456132
8.32562 8.27961 5.30484 0.007719 -0.027632 0.074802
8.17096 8.35340 12.77024 0.000550 -0.158716 0.077711
9.39919 3.78541 15.24672 0.066488 -0.018450 0.195533
5.23739 2.19325 15.24712 -0.122296 -0.007885 0.213735
5.53277 5.05678 16.52169 0.044359 0.052210 0.119228
0.67119 0.16173 2.42132 -0.003719 -0.014065 -0.033370
0.76780 0.29346 10.27278 -0.097780 -0.038115 0.023116
2.91128 2.35946 6.28834 0.002293 0.021239 0.003940
2.92662 1.80277 12.91020 0.005777 -0.159718 -0.041440
1.47831 2.63152 2.52086 0.015583 0.003436 -0.043680
1.49556 2.70844 9.72226 -0.033860 -0.155698 -0.065458
4.04844 4.78404 6.27610 0.017817 -0.103046 -0.052014
3.43718 4.23625 13.93608 0.049632 -0.007776 -0.022239
4.50654 3.02370 4.31286 0.050636 -0.026759 -0.032363
4.34341 3.66693 11.26079 -0.447174 -0.696265 1.183894
2.14386 4.25717 4.55451 -0.064709 0.017615 -0.038565
1.90744 3.95648 12.03495 -0.063462 -0.009101 -0.076294
2.57870 0.69806 8.34730 0.031556 -0.005682 -0.012220
1.45917 0.69077 14.91932 -0.215772 -0.129548 -0.174238
0.11021 1.42344 7.87481 -0.024097 0.018253 -0.007908
8.73588 2.26496 15.43837 -0.082490 -0.080332 -0.051227
0.46855 5.08377 2.57039 0.016325 -0.003491 -0.018486
0.66453 5.14960 10.10374 -0.267443 0.132376 -0.379293
2.97805 7.24526 6.28421 -0.017972 0.083252 -0.056968
3.71444 6.69468 13.17962 0.037961 0.232791 -0.220701
1.58928 7.44464 2.49881 0.011541 -0.013650 -0.036915
1.37728 7.59736 9.65529 -0.047264 0.146235 0.061222
4.08337 9.68223 6.28579 0.019589 -0.045080 -0.016540
3.64394 9.19351 13.86152 0.067777 -0.261087 -0.203708
4.61780 7.90053 4.34818 0.046581 0.008487 -0.027220
4.25961 8.49336 11.33067 0.283710 0.144055 -0.296976
2.24916 9.12422 4.50229 -0.058372 0.025613 -0.037229
1.79966 8.39862 12.17177 -0.103429 0.048111 -0.000141
2.67365 5.63953 8.39714 0.054807 0.023343 -0.058680
0.25361 6.27231 7.66067 -0.002615 0.052401 -0.059261
9.00040 5.24884 15.93519 -0.098179 0.176750 -0.014301
5.41072 9.63904 2.44869 0.023648 -0.015890 -0.027631
5.58200 0.79556 10.34351 0.071824 -0.059091 0.282399
7.93904 1.91280 6.00913 -0.027314 0.042850 -0.000377
7.62676 1.97698 13.04522 -0.049019 0.015133 -0.011042
6.31234 2.32119 2.53686 -0.010772 -0.007146 -0.032910
6.39338 3.17739 9.61049 0.075210 -0.042380 0.235421
8.53974 4.34863 6.64330 -0.024475 -0.113153 -0.085569
8.97914 4.19201 13.73266 -0.132572 -0.037923 -0.350156
9.47558 3.22251 4.35528 0.088383 -0.023381 -0.071141
9.19630 3.19497 11.41241 1.025086 -0.331613 -1.654828
6.95325 3.96298 4.55802 -0.068010 0.014858 -0.043311
6.86262 4.26102 12.05266 -0.245657 0.092178 -0.133845
7.36775 0.96360 8.43014 -0.115806 0.031405 0.099671
6.47302 1.05846 15.30130 0.020938 -0.001123 -0.070264
4.92637 1.82554 7.91693 0.064960 0.018432 0.086274
3.79837 1.47469 15.50211 0.037331 0.006066 -0.076382
5.37401 4.77851 2.47698 0.012226 0.008387 -0.043255
5.70209 5.65574 10.26315 -0.211162 0.025145 -0.304362
8.02405 6.79255 5.89061 -0.028320 0.080030 -0.058857
8.13917 7.01230 13.73628 0.130335 0.115515 -0.032021
6.35244 7.18407 2.51896 0.015694 0.003148 -0.032911
6.29235 8.10836 9.62738 -0.024871 0.148256 -0.018887
8.64195 9.21814 6.59683 0.001837 -0.047426 -0.030141
8.58035 9.54779 13.94263 0.032315 0.028559 -0.043991
9.57290 8.14634 4.28435 0.095776 -0.007691 -0.065679
9.10077 8.08767 11.38626 -0.863415 0.458851 1.929065
7.05564 8.87635 4.48975 -0.082887 0.048288 -0.064541
6.72837 8.83513 12.16421 0.013535 0.043494 0.029109
7.53745 6.07474 8.42896 -0.044254 -0.003492 0.010301
6.53136 5.67815 15.32996 0.109134 -0.113962 -0.177062
5.04257 6.65376 7.83014 -0.010985 0.026084 -0.055747
4.19124 5.82166 15.77611 -0.117625 0.146918 0.104070
5.36417 3.42282 16.28789 0.106330 -0.031738 -0.145539
5.24298 2.63999 13.65539 0.176392 -0.042763 -0.195963
8.13374 7.62866 16.39114 -0.038993 -0.019067 -0.078894
1.17798 3.58726 15.77425 0.020403 0.012073 -0.007931
1.76743 6.33469 14.79394 -0.042170 0.006279 0.108284
6.56935 5.12099 17.87170 -0.030349 0.262877 -0.410744
4.28863 5.64783 18.07137 -0.309872 -0.524722 -0.158765
0.97890 1.10553 2.51757 -0.001095 -0.007929 0.005922
1.91994 2.91559 1.70414 0.005459 -0.010307 0.022404
0.90863 5.97807 2.57133 -0.004177 -0.015246 0.011703
2.02044 7.69333 1.66475 -0.000894 -0.009808 0.039942
5.74587 0.83143 2.53578 0.000775 -0.018673 -0.012025
6.68857 2.58671 1.68167 -0.000102 -0.004057 0.026190
5.74850 5.70069 2.54215 0.005187 -0.012668 0.007674
6.74205 7.43679 1.66582 0.007410 -0.014464 0.033587
5.96682 2.21150 13.13677 -0.101486 0.115797 0.066933
0.76085 0.14067 14.49922 0.199929 0.155237 0.107984
7.53691 8.39043 16.28721 0.090515 -0.023072 0.013980
1.45063 2.64736 15.78698 0.074681 -0.043462 0.007869
1.25900 5.94449 15.52849 0.089092 -0.012262 -0.004997
7.52708 5.14665 17.66220 -0.353328 -0.021674 0.020152
4.90132 6.08869 18.68390 0.075870 0.216010 0.196945
3.72811 6.26796 17.54425 0.207566 -0.034218 0.365544
-----------------------------------------------------------------------------------
total drift: 0.061060 0.040069 0.040965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1771912319 eV
energy without entropy= -846.3131466773 energy(sigma->0) = -846.22250971
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.503 2.121
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.932 0.478 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.984 0.508 2.118
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.974 0.508 2.102
14 0.624 0.988 0.518 2.131
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.039
18 0.629 0.982 0.501 2.112
19 0.622 0.984 0.517 2.123
20 0.617 0.981 0.520 2.118
21 0.636 1.030 0.556 2.221
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.620 0.940 0.463 2.023
25 0.629 0.982 0.501 2.112
26 0.616 0.966 0.503 2.085
27 0.617 0.980 0.518 2.116
28 0.599 0.889 0.429 1.917
29 0.625 0.963 0.480 2.069
30 0.624 0.966 0.486 2.076
31 0.591 0.877 0.432 1.900
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.237 2.978 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.004 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 3.007 0.006 4.252
44 1.235 2.992 0.006 4.232
45 1.239 2.966 0.010 4.215
46 1.230 3.006 0.005 4.240
47 1.237 2.960 0.006 4.202
48 1.238 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.228
51 1.236 2.991 0.006 4.233
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.945 0.006 4.192
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.232 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.007 4.220
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.966 0.004 4.200
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.239 2.954 0.006 4.198
89 1.233 2.994 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.242 2.976 0.006 4.224
93 1.230 3.008 0.005 4.243
94 1.238 2.970 0.005 4.213
95 1.230 2.987 0.005 4.222
96 1.245 2.980 0.010 4.235
97 1.245 2.950 0.011 4.205
98 1.246 2.958 0.011 4.215
99 1.243 2.959 0.010 4.212
100 1.245 2.941 0.010 4.195
101 1.249 2.960 0.014 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 0.152
111 0.146 0.006 0.000 0.152
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.152 0.006 0.000 0.158
117 0.146 0.006 0.000 0.152
--------------------------------------------------
tot 108.09 239.21 16.07 363.37
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): 1076.395
User time (sec): 863.710
System time (sec): 212.685
Elapsed time (sec): 1076.982
Maximum memory used (kb): 945308.
Average memory used (kb): N/A
Minor page faults: 342278
Major page faults: 0
Voluntary context switches: 25202