./iterations/neb0_image09_iter68_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 21:18:27
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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.599 0.613- 39 1.62 94 1.63 51 1.63 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.626 0.484 0.722- 95 1.64 100 1.65 101 1.65 92 1.65
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.371 0.688 0.559- 14 1.61 10 1.63
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.870 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.546 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.201 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.574 0.666- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.673- 117 0.96 10 1.63
95 0.562 0.337 0.701- 30 1.61 31 1.64
96 0.543 0.278 0.588- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.367 0.672- 113 0.98 29 1.62
99 0.157 0.650 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.569 0.766- 116 0.97 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.234 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.772 0.862 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.105 0.619 0.654- 99 0.98
115 0.831 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.371 0.680 0.703- 94 0.96
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)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303546990 0.089956760 0.609458250
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340568940 0.351053130 0.537217740
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315502300 0.598792090 0.613497390
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338792810 0.842183160 0.538527480
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811395330 0.123324440 0.617208110
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831577290 0.354213150 0.536258930
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814705770 0.658800340 0.653678290
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834138260 0.856823890 0.545400740
0.964140080 0.389789170 0.650580180
0.543035220 0.219294780 0.653635300
0.626041030 0.483822710 0.722308890
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306168160 0.189069490 0.552874350
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352631140 0.442676430 0.595306790
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191323210 0.406088540 0.514571880
0.260968990 0.073721060 0.356579720
0.150275360 0.075204090 0.636834220
0.007642540 0.148162020 0.336411780
0.895695070 0.232633550 0.657949240
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.371032440 0.688187910 0.559223930
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372062690 0.944041100 0.591910870
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180015560 0.869603690 0.519994050
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933108940 0.546318300 0.677317480
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780303130 0.201097000 0.556253000
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914278870 0.430882850 0.586342480
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699671770 0.437563490 0.514737780
0.752439570 0.100971920 0.360115750
0.666829340 0.099660300 0.652416230
0.501895550 0.189427200 0.338209490
0.393343850 0.149221340 0.663408980
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822017980 0.719793290 0.587256460
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882945260 0.979104280 0.594029570
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686922620 0.908976950 0.519515720
0.769855280 0.625497020 0.360065400
0.672420960 0.573574970 0.665547610
0.513820880 0.684917630 0.334504850
0.399367750 0.619083190 0.673090560
0.562385940 0.337293480 0.700939900
0.543050330 0.278499270 0.587601510
0.834043440 0.784461480 0.699718760
0.121038740 0.366537650 0.671648420
0.156756480 0.650408850 0.621096860
0.759248740 0.435082430 0.760939420
0.523995400 0.569172920 0.766122690
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.612776850 0.233540070 0.563630940
0.080731960 0.018209780 0.618336150
0.771503350 0.861785060 0.696339520
0.146133560 0.269136400 0.672718890
0.105133040 0.618790800 0.654445080
0.830629410 0.503282620 0.766795180
0.552375880 0.557862220 0.805739190
0.371335210 0.680216460 0.702945660
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)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30354699 0.08995676 0.60945825
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34056894 0.35105313 0.53721774
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31550230 0.59879209 0.61349739
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33879281 0.84218316 0.53852748
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81139533 0.12332444 0.61720811
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83157729 0.35421315 0.53625893
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81470577 0.65880034 0.65367829
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83413826 0.85682389 0.54540074
0.96414008 0.38978917 0.65058018
0.54303522 0.21929478 0.65363530
0.62604103 0.48382271 0.72230889
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30616816 0.18906949 0.55287435
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35263114 0.44267643 0.59530679
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19132321 0.40608854 0.51457188
0.26096899 0.07372106 0.35657972
0.15027536 0.07520409 0.63683422
0.00764254 0.14816202 0.33641178
0.89569507 0.23263355 0.65794924
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37103244 0.68818791 0.55922393
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37206269 0.94404110 0.59191087
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18001556 0.86960369 0.51999405
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93310894 0.54631830 0.67731748
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78030313 0.20109700 0.55625300
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91427887 0.43088285 0.58634248
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69967177 0.43756349 0.51473778
0.75243957 0.10097192 0.36011575
0.66682934 0.09966030 0.65241623
0.50189555 0.18942720 0.33820949
0.39334385 0.14922134 0.66340898
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82201798 0.71979329 0.58725646
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88294526 0.97910428 0.59402957
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68692262 0.90897695 0.51951572
0.76985528 0.62549702 0.36006540
0.67242096 0.57357497 0.66554761
0.51382088 0.68491763 0.33450485
0.39936775 0.61908319 0.67309056
0.56238594 0.33729348 0.70093990
0.54305033 0.27849927 0.58760151
0.83404344 0.78446148 0.69971876
0.12103874 0.36653765 0.67164842
0.15675648 0.65040885 0.62109686
0.75924874 0.43508243 0.76093942
0.52399540 0.56917292 0.76612269
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61277685 0.23354007 0.56363094
0.08073196 0.01820978 0.61833615
0.77150335 0.86178506 0.69633952
0.14613356 0.26913640 0.67271889
0.10513304 0.61879080 0.65444508
0.83062941 0.50328262 0.76679518
0.55237588 0.55786222 0.80573919
0.37133521 0.68021646 0.70294566
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95785901 0.87656746 14.27819285
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31861273 3.42077404 12.58576530
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07435537 5.83482174 14.37282053
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30130555 8.20650221 12.61644947
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90649574 1.20171281 14.45975409
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10315522 3.45156628 12.56330261
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93875373 6.41956133 15.31416580
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12811013 8.34916617 12.77747401
9.39488946 3.79823041 15.24158427
5.29150895 2.13687851 15.31315865
6.10034413 4.71452331 16.92202154
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98340052 1.84235361 12.95256335
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43615067 4.31358079 13.94665698
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86431458 3.95705668 12.05522534
2.54296535 0.71836160 8.35383557
1.46433120 0.73281272 14.91954832
0.07447136 1.44373813 7.88134753
8.72793938 2.26685575 15.41422425
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.61545883 6.70592322 13.10131928
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62549791 9.19903857 13.86709845
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75412922 8.47369663 12.18225421
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09251211 5.32350034 15.86797718
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60352340 1.95955352 13.03171728
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90902588 4.19866037 13.73664399
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81782562 4.26375867 12.05911199
7.33201195 0.98390270 8.43667655
6.49779847 0.97112185 15.28459866
4.89063085 1.84583925 7.92346370
3.83286834 1.45406049 15.54213329
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01000624 7.01389615 13.75805642
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60370116 9.54070542 13.91673468
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69359382 8.85736227 12.17104804
7.50171620 6.09504312 8.43549697
6.55228501 5.58909805 15.59223643
5.00683508 6.67405656 7.83667258
3.89156715 6.03254471 15.76895025
5.48006856 3.28669560 16.42139568
5.29165619 2.71378601 13.76614014
8.12718617 7.64404369 16.39278720
1.17944021 3.57166015 15.73516426
1.52748530 6.33779197 14.55085849
7.39836268 4.23958242 17.82704523
5.10597886 5.54620307 17.94847722
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.97109371 2.27568917 13.20456530
0.78667805 0.17744192 14.48618145
7.51777552 8.39750940 16.31361945
1.42397217 2.62255121 15.76024288
1.02444998 6.02969557 15.33212991
8.09391877 4.90414690 17.96423210
5.38252734 5.43598799 18.87659991
3.61840911 6.62824686 16.46838598
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236511E+04 (-0.2386324E+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 = 46149.86075393
-Hartree energ DENC = -76255.36796414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92179198
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01340430
eigenvalues EBANDS = -1930.97647899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.51142349 eV
energy without entropy = 4236.49801919 energy(sigma->0) = 4236.50695539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664304E+04 (-0.4564270E+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 = 46149.86075393
-Hartree energ DENC = -76255.36796414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92179198
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01074864
eigenvalues EBANDS = -6595.27791436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.79266755 eV
energy without entropy = -427.80341619 energy(sigma->0) = -427.79625043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151535E+03 (-0.5129858E+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 = 46149.86075393
-Hartree energ DENC = -76255.36796414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92179198
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18995928
eigenvalues EBANDS = -7110.61063864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.94618118 eV
energy without entropy = -943.13614046 energy(sigma->0) = -943.00950094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229486E+02 (-0.1224981E+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 = 46149.86075393
-Hartree energ DENC = -76255.36796414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92179198
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19382827
eigenvalues EBANDS = -7122.90936743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.24104098 eV
energy without entropy = -955.43486925 energy(sigma->0) = -955.30565040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4037828E+00 (-0.4032399E+00)
number of electron 560.0000406 magnetization
augmentation part 51.8802680 magnetization
Broyden mixing:
rms(total) = 0.81248E+01 rms(broyden)= 0.81192E+01
rms(prec ) = 0.84372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -76255.36796414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92179198
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19366449
eigenvalues EBANDS = -7123.31298641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.64482374 eV
energy without entropy = -955.83848823 energy(sigma->0) = -955.70937857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080110E+03 (-0.4715307E+02)
number of electron 560.0000341 magnetization
augmentation part 42.2400839 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37596E+01
rms(prec ) = 0.37954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -77578.94156806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77977180
PAW double counting = 45904.89511164 -45508.26018807
entropy T*S EENTRO = 0.06506802
eigenvalues EBANDS = -5751.74996236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63384210 eV
energy without entropy = -847.69891013 energy(sigma->0) = -847.65553144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5512668E+00 (-0.1466536E+01)
number of electron 560.0000339 magnetization
augmentation part 41.5585654 magnetization
Broyden mixing:
rms(total) = 0.14747E+01 rms(broyden)= 0.14745E+01
rms(prec ) = 0.15050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
1.2831 1.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -77798.31709128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92744048
PAW double counting = 65531.89778432 -65134.94242953
entropy T*S EENTRO = 0.10742625
eigenvalues EBANDS = -5543.33363045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08257529 eV
energy without entropy = -847.19000154 energy(sigma->0) = -847.11838404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3452958E+00 (-0.1682138E+00)
number of electron 560.0000342 magnetization
augmentation part 41.7734666 magnetization
Broyden mixing:
rms(total) = 0.60741E+00 rms(broyden)= 0.60732E+00
rms(prec ) = 0.62603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
1.0712 1.0712 2.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -77913.41910710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96064383
PAW double counting = 75812.33258749 -75415.41089186
entropy T*S EENTRO = 0.05171474
eigenvalues EBANDS = -5431.83015155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73727953 eV
energy without entropy = -846.78899427 energy(sigma->0) = -846.75451778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.8984994E-01 (-0.6807626E-01)
number of electron 560.0000342 magnetization
augmentation part 41.7031937 magnetization
Broyden mixing:
rms(total) = 0.14832E+00 rms(broyden)= 0.14803E+00
rms(prec ) = 0.16370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
2.4566 1.1267 1.1267 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78033.79261133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23020846
PAW double counting = 83021.67067542 -82625.30788104
entropy T*S EENTRO = 0.07541392
eigenvalues EBANDS = -5316.10115995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64742959 eV
energy without entropy = -846.72284351 energy(sigma->0) = -846.67256756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.7207013E-02 (-0.1806513E-01)
number of electron 560.0000342 magnetization
augmentation part 41.6718349 magnetization
Broyden mixing:
rms(total) = 0.14188E+00 rms(broyden)= 0.14122E+00
rms(prec ) = 0.16184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
2.4871 1.2837 1.0533 0.8772 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78059.23025079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08561703
PAW double counting = 83193.45598126 -82797.09856001
entropy T*S EENTRO = 0.09887730
eigenvalues EBANDS = -5291.52981228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64022257 eV
energy without entropy = -846.73909988 energy(sigma->0) = -846.67318167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4064044E-01 (-0.6228386E-02)
number of electron 560.0000341 magnetization
augmentation part 41.6646258 magnetization
Broyden mixing:
rms(total) = 0.86969E-01 rms(broyden)= 0.86425E-01
rms(prec ) = 0.97734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
2.5263 1.3123 1.0669 0.9287 0.9287 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78070.77939164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28599275
PAW double counting = 83093.92523117 -82697.53232146
entropy T*S EENTRO = 0.13184427
eigenvalues EBANDS = -5280.20886214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59958213 eV
energy without entropy = -846.73142640 energy(sigma->0) = -846.64353022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.6232389E-02 (-0.6992228E-02)
number of electron 560.0000341 magnetization
augmentation part 41.6708789 magnetization
Broyden mixing:
rms(total) = 0.60503E-01 rms(broyden)= 0.60326E-01
rms(prec ) = 0.73194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
2.5524 1.6344 1.0657 1.0657 1.0419 0.4455 0.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78082.92153797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41100430
PAW double counting = 82968.25384081 -82571.80997071
entropy T*S EENTRO = 0.13607454
eigenvalues EBANDS = -5268.24068564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59334974 eV
energy without entropy = -846.72942428 energy(sigma->0) = -846.63870792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.4425216E-02 (-0.4115477E-02)
number of electron 560.0000340 magnetization
augmentation part 41.6712918 magnetization
Broyden mixing:
rms(total) = 0.72104E-01 rms(broyden)= 0.71680E-01
rms(prec ) = 0.91739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
2.5646 1.1873 1.1873 1.2911 1.1012 0.4748 0.4748 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78096.29011053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55686471
PAW double counting = 82723.00083570 -82326.50076469
entropy T*S EENTRO = 0.14193361
eigenvalues EBANDS = -5255.07560824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58892453 eV
energy without entropy = -846.73085814 energy(sigma->0) = -846.63623573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.2447271E-02 (-0.7905670E-02)
number of electron 560.0000341 magnetization
augmentation part 41.6698766 magnetization
Broyden mixing:
rms(total) = 0.49271E-01 rms(broyden)= 0.48567E-01
rms(prec ) = 0.66830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.4930 2.3714 1.0107 1.0107 1.0293 1.0293 0.4725 0.4725 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78099.19297000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57042007
PAW double counting = 82786.91902264 -82390.42635409
entropy T*S EENTRO = 0.14137423
eigenvalues EBANDS = -5252.17589502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58647726 eV
energy without entropy = -846.72785149 energy(sigma->0) = -846.63360200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3750207E-02 (-0.6005214E-02)
number of electron 560.0000340 magnetization
augmentation part 41.6682309 magnetization
Broyden mixing:
rms(total) = 0.45391E-01 rms(broyden)= 0.44910E-01
rms(prec ) = 0.60712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
2.4732 2.4732 1.0548 1.0548 1.0402 1.0402 0.5563 0.4893 0.4893 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78116.36094838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70296024
PAW double counting = 82512.80224761 -82116.25288570
entropy T*S EENTRO = 0.14761891
eigenvalues EBANDS = -5235.19964464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58272705 eV
energy without entropy = -846.73034595 energy(sigma->0) = -846.63193335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1818449E-02 (-0.9537666E-03)
number of electron 560.0000340 magnetization
augmentation part 41.6645992 magnetization
Broyden mixing:
rms(total) = 0.32141E-01 rms(broyden)= 0.32111E-01
rms(prec ) = 0.42966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
2.5832 2.4397 1.2526 1.2526 1.0466 1.0466 0.6091 0.6091 0.4529 0.4529
0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78122.89816897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73967712
PAW double counting = 82483.82571705 -82087.26457344
entropy T*S EENTRO = 0.14742746
eigenvalues EBANDS = -5228.70891274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58090860 eV
energy without entropy = -846.72833606 energy(sigma->0) = -846.63005109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.9811480E-04 (-0.4147807E-03)
number of electron 560.0000341 magnetization
augmentation part 41.6663903 magnetization
Broyden mixing:
rms(total) = 0.16441E-01 rms(broyden)= 0.16351E-01
rms(prec ) = 0.23234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0838
2.6485 2.5055 1.3024 1.3024 1.0541 1.0541 0.7513 0.7513 0.4783 0.4783
0.4662 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78130.42285537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76096237
PAW double counting = 82479.59160241 -82083.01691858
entropy T*S EENTRO = 0.14768609
eigenvalues EBANDS = -5221.21921232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58081048 eV
energy without entropy = -846.72849657 energy(sigma->0) = -846.63003918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1487616E-02 (-0.1683486E-03)
number of electron 560.0000341 magnetization
augmentation part 41.6670655 magnetization
Broyden mixing:
rms(total) = 0.94801E-02 rms(broyden)= 0.93997E-02
rms(prec ) = 0.14684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
2.8935 2.5457 1.3053 1.3053 1.1562 1.1562 0.8275 0.8275 0.6802 0.4739
0.4739 0.4586 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78137.68814861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78234116
PAW double counting = 82469.60041756 -82073.01736283
entropy T*S EENTRO = 0.14901552
eigenvalues EBANDS = -5213.98648581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58229810 eV
energy without entropy = -846.73131362 energy(sigma->0) = -846.63196994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2860629E-02 (-0.1780072E-03)
number of electron 560.0000340 magnetization
augmentation part 41.6675715 magnetization
Broyden mixing:
rms(total) = 0.75159E-02 rms(broyden)= 0.74767E-02
rms(prec ) = 0.10658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
3.5686 2.5806 1.7179 1.3347 1.3347 1.0370 0.9007 0.7396 0.7396 0.6701
0.4744 0.4744 0.4351 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78145.82932441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80552883
PAW double counting = 82466.27533321 -82069.68620321
entropy T*S EENTRO = 0.15038565
eigenvalues EBANDS = -5205.87880372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58515873 eV
energy without entropy = -846.73554438 energy(sigma->0) = -846.63528728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3370814E-02 (-0.8870753E-04)
number of electron 560.0000341 magnetization
augmentation part 41.6674920 magnetization
Broyden mixing:
rms(total) = 0.57281E-02 rms(broyden)= 0.57186E-02
rms(prec ) = 0.73915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
4.0890 2.5958 2.0954 1.2383 1.2383 0.9513 0.9513 0.8389 0.8389 0.7497
0.4775 0.4775 0.5628 0.4487 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78152.92627743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82301395
PAW double counting = 82477.39652674 -82080.80596783
entropy T*S EENTRO = 0.15060128
eigenvalues EBANDS = -5198.80435117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58852954 eV
energy without entropy = -846.73913082 energy(sigma->0) = -846.63872997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1931555E-02 (-0.3711856E-04)
number of electron 560.0000341 magnetization
augmentation part 41.6670489 magnetization
Broyden mixing:
rms(total) = 0.43842E-02 rms(broyden)= 0.43720E-02
rms(prec ) = 0.55145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
4.3598 2.6066 2.2770 1.2586 1.2586 0.9779 0.9779 0.9558 0.9558 0.7250
0.7250 0.4761 0.4761 0.5375 0.4472 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78156.39360525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83176986
PAW double counting = 82497.97248608 -82101.38480734
entropy T*S EENTRO = 0.15066634
eigenvalues EBANDS = -5195.34489570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59046110 eV
energy without entropy = -846.74112744 energy(sigma->0) = -846.64068321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1317125E-02 (-0.1964302E-04)
number of electron 560.0000341 magnetization
augmentation part 41.6661828 magnetization
Broyden mixing:
rms(total) = 0.44857E-02 rms(broyden)= 0.44800E-02
rms(prec ) = 0.57167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
5.0329 2.5998 2.1988 1.4144 1.4144 1.1287 1.0326 1.0326 0.8259 0.8259
0.7788 0.7788 0.4772 0.4772 0.5460 0.4473 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78158.30219425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83733281
PAW double counting = 82512.39552553 -82115.81148925
entropy T*S EENTRO = 0.15078783
eigenvalues EBANDS = -5193.43966582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59177822 eV
energy without entropy = -846.74256606 energy(sigma->0) = -846.64204084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1086008E-02 (-0.1338002E-04)
number of electron 560.0000340 magnetization
augmentation part 41.6660913 magnetization
Broyden mixing:
rms(total) = 0.17120E-02 rms(broyden)= 0.16743E-02
rms(prec ) = 0.23138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
6.3284 2.7436 2.3945 2.0532 1.2113 1.2113 1.0389 1.0389 0.8957 0.8957
0.8098 0.8098 0.6766 0.4776 0.4776 0.5509 0.4478 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78160.07525536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84052214
PAW double counting = 82515.93831618 -82119.35552298
entropy T*S EENTRO = 0.15097506
eigenvalues EBANDS = -5191.66982420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59286423 eV
energy without entropy = -846.74383929 energy(sigma->0) = -846.64318925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.6309134E-03 (-0.6939442E-05)
number of electron 560.0000340 magnetization
augmentation part 41.6660205 magnetization
Broyden mixing:
rms(total) = 0.14138E-02 rms(broyden)= 0.14079E-02
rms(prec ) = 0.17091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3570
6.7154 2.8533 2.5189 1.7328 1.3501 1.3501 1.0813 1.0813 1.0097 0.9782
0.7801 0.7801 0.7031 0.7031 0.4770 0.4770 0.5302 0.4484 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78160.89691340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83957513
PAW double counting = 82519.65725488 -82123.07595612
entropy T*S EENTRO = 0.15069913
eigenvalues EBANDS = -5190.84607968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59349515 eV
energy without entropy = -846.74419427 energy(sigma->0) = -846.64372819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1912918E-03 (-0.2400853E-05)
number of electron 560.0000341 magnetization
augmentation part 41.6661915 magnetization
Broyden mixing:
rms(total) = 0.81824E-03 rms(broyden)= 0.80968E-03
rms(prec ) = 0.10264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
6.9124 3.0290 2.5471 1.8087 1.8087 1.1209 1.1209 1.1302 1.1302 0.7832
0.7832 0.8365 0.8365 0.6935 0.6935 0.4771 0.4771 0.5323 0.4484 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78161.04016385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83756908
PAW double counting = 82519.94964284 -82123.36814440
entropy T*S EENTRO = 0.15065042
eigenvalues EBANDS = -5190.70116545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59368644 eV
energy without entropy = -846.74433686 energy(sigma->0) = -846.64390324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1324431E-03 (-0.9285833E-06)
number of electron 560.0000341 magnetization
augmentation part 41.6662701 magnetization
Broyden mixing:
rms(total) = 0.98470E-03 rms(broyden)= 0.98233E-03
rms(prec ) = 0.12970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
7.3636 3.1022 2.4396 2.4396 1.4943 1.1657 1.1657 1.0944 1.0944 1.0654
1.0654 0.8042 0.8042 0.7114 0.7114 0.7455 0.4771 0.4771 0.5345 0.4483
0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78161.12743518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83686305
PAW double counting = 82519.68518643 -82123.10364487
entropy T*S EENTRO = 0.15062569
eigenvalues EBANDS = -5190.61333892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59381888 eV
energy without entropy = -846.74444457 energy(sigma->0) = -846.64402744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.8469656E-04 (-0.7369260E-06)
number of electron 560.0000340 magnetization
augmentation part 41.6662452 magnetization
Broyden mixing:
rms(total) = 0.27320E-03 rms(broyden)= 0.26159E-03
rms(prec ) = 0.34405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
7.7926 3.5369 2.5266 2.5266 1.4769 1.1699 1.1699 1.2168 1.2168 1.1639
0.8101 0.8101 0.9019 0.9019 0.8323 0.7317 0.7317 0.4771 0.4771 0.5335
0.4483 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78161.22233692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83758204
PAW double counting = 82516.76314963 -82120.18127758
entropy T*S EENTRO = 0.15061872
eigenvalues EBANDS = -5190.51956439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59390358 eV
energy without entropy = -846.74452230 energy(sigma->0) = -846.64410982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3562422E-04 (-0.3483504E-06)
number of electron 560.0000340 magnetization
augmentation part 41.6662204 magnetization
Broyden mixing:
rms(total) = 0.18609E-03 rms(broyden)= 0.18525E-03
rms(prec ) = 0.22781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
7.9216 4.0956 2.6608 2.2806 2.2806 1.3041 1.3041 1.1232 1.1232 1.0358
1.0358 0.8131 0.8131 0.9007 0.9007 0.7176 0.7176 0.7264 0.2138 0.4771
0.4771 0.5341 0.4483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78161.22445439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83766995
PAW double counting = 82516.67130101 -82120.08943614
entropy T*S EENTRO = 0.15055182
eigenvalues EBANDS = -5190.51749637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59393920 eV
energy without entropy = -846.74449102 energy(sigma->0) = -846.64412314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1339341E-04 (-0.2282393E-06)
number of electron 560.0000340 magnetization
augmentation part 41.6662208 magnetization
Broyden mixing:
rms(total) = 0.16214E-03 rms(broyden)= 0.16149E-03
rms(prec ) = 0.19824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
7.9347 4.4604 2.5948 2.4298 2.4298 1.3194 1.3194 1.0830 1.0830 1.0412
1.0412 0.8097 0.8097 0.9106 0.9106 0.7913 0.7913 0.7038 0.7038 0.2138
0.4771 0.4771 0.4483 0.5338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78161.22202122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83777105
PAW double counting = 82516.83287326 -82120.25093848
entropy T*S EENTRO = 0.15051461
eigenvalues EBANDS = -5190.52007673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59395259 eV
energy without entropy = -846.74446721 energy(sigma->0) = -846.64412413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3495908E-05 (-0.7317788E-07)
number of electron 560.0000340 magnetization
augmentation part 41.6662208 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.86075393
-Hartree energ DENC = -78161.21233884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83782478
PAW double counting = 82516.69890740 -82120.11697784
entropy T*S EENTRO = 0.15049794
eigenvalues EBANDS = -5190.52979444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59395609 eV
energy without entropy = -846.74445403 energy(sigma->0) = -846.64412207
--------------------------------------------------------------------------------------------------------
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 -90.0917 2 -90.1102 3 -90.1431 4 -89.9228 5 -89.9650
6 -90.1068 7 -90.2704 8 -90.0486 9 -90.0657 10 -89.6244
11 -89.9223 12 -90.2160 13 -90.1045 14 -90.0124 15 -90.2150
16 -90.0715 17 -90.9458 18 -89.9266 19 -90.1841 20 -90.0762
21 -90.2493 22 -90.0103 23 -89.9997 24 -90.5398 25 -89.9276
26 -90.3276 27 -90.0876 28 -91.0697 29 -90.6458 30 -90.3956
31 -90.1245 32 -75.4770 33 -76.0779 34 -75.9860 35 -76.0210
36 -76.4714 37 -75.9462 38 -75.9810 39 -75.6562 40 -75.9887
41 -76.1286 42 -76.0099 43 -75.7449 44 -75.9710 45 -76.2471
46 -75.9465 47 -76.4820 48 -75.4599 49 -75.9365 50 -75.9409
51 -75.8492 52 -76.4581 53 -76.0671 54 -75.9976 55 -76.1101
56 -75.9962 57 -76.0877 58 -76.0060 59 -76.1555 60 -75.9419
61 -75.9137 62 -76.3369 63 -75.4660 64 -76.2515 65 -75.9487
66 -76.6950 67 -76.5045 68 -76.1982 69 -75.9506 70 -76.3860
71 -76.0093 72 -76.1876 73 -76.0026 74 -76.3369 75 -76.0110
76 -76.4844 77 -76.0609 78 -76.1873 79 -75.4642 80 -75.8744
81 -75.9308 82 -76.3762 83 -76.5094 84 -75.9844 85 -75.9796
86 -76.7101 87 -76.0193 88 -76.3199 89 -76.0153 90 -76.2311
91 -75.9486 92 -76.0209 93 -75.9602 94 -75.7343 95 -76.2505
96 -76.1933 97 -76.1458 98 -76.1401 99 -75.7416 100 -75.8106
101 -75.9309 102 -38.9568 103 -40.7022 104 -38.9701 105 -40.6810
106 -38.9392 107 -40.7297 108 -38.9576 109 -40.7356 110 -40.1824
111 -40.2293 112 -40.4060 113 -40.0010 114 -39.7592 115 -40.1336
116 -40.2210 117 -40.1417
E-fermi : -2.3073 XC(G=0): -6.1306 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1885 2.00000
2 -21.6812 2.00000
3 -21.6142 2.00000
4 -21.5221 2.00000
5 -21.4951 2.00000
6 -21.3742 2.00000
7 -21.3714 2.00000
8 -21.3481 2.00000
9 -21.3173 2.00000
10 -21.2784 2.00000
11 -21.2685 2.00000
12 -21.2514 2.00000
13 -21.1735 2.00000
14 -21.1110 2.00000
15 -21.0063 2.00000
16 -20.9644 2.00000
17 -20.9194 2.00000
18 -20.9039 2.00000
19 -20.8124 2.00000
20 -20.7936 2.00000
21 -20.7711 2.00000
22 -20.7648 2.00000
23 -20.7507 2.00000
24 -20.6869 2.00000
25 -20.5763 2.00000
26 -20.5100 2.00000
27 -20.4438 2.00000
28 -20.4019 2.00000
29 -20.3387 2.00000
30 -20.3215 2.00000
31 -20.3108 2.00000
32 -20.2768 2.00000
33 -20.2375 2.00000
34 -20.1740 2.00000
35 -20.1436 2.00000
36 -20.1184 2.00000
37 -20.0928 2.00000
38 -20.0715 2.00000
39 -20.0548 2.00000
40 -20.0220 2.00000
41 -20.0009 2.00000
42 -19.9345 2.00000
43 -19.9212 2.00000
44 -19.9155 2.00000
45 -19.8721 2.00000
46 -19.8468 2.00000
47 -19.8256 2.00000
48 -19.8090 2.00000
49 -19.7962 2.00000
50 -19.7404 2.00000
51 -19.7310 2.00000
52 -19.7204 2.00000
53 -19.7029 2.00000
54 -19.6868 2.00000
55 -19.6684 2.00000
56 -19.6651 2.00000
57 -19.6597 2.00000
58 -19.6517 2.00000
59 -19.6383 2.00000
60 -19.6375 2.00000
61 -19.6275 2.00000
62 -19.6199 2.00000
63 -19.6162 2.00000
64 -19.5976 2.00000
65 -19.5831 2.00000
66 -19.5707 2.00000
67 -19.5608 2.00000
68 -19.5505 2.00000
69 -19.5479 2.00000
70 -19.4202 2.00000
71 -11.5278 2.00000
72 -11.0942 2.00000
73 -11.0093 2.00000
74 -10.7634 2.00000
75 -10.7474 2.00000
76 -10.7126 2.00000
77 -10.6933 2.00000
78 -10.6528 2.00000
79 -10.6228 2.00000
80 -10.4829 2.00000
81 -10.3280 2.00000
82 -9.9682 2.00000
83 -9.9530 2.00000
84 -9.8854 2.00000
85 -9.7767 2.00000
86 -9.7608 2.00000
87 -9.7428 2.00000
88 -9.6835 2.00000
89 -9.6707 2.00000
90 -9.5793 2.00000
91 -9.5585 2.00000
92 -9.2314 2.00000
93 -8.9991 2.00000
94 -8.9007 2.00000
95 -8.8616 2.00000
96 -8.7976 2.00000
97 -8.7403 2.00000
98 -8.7202 2.00000
99 -8.6157 2.00000
100 -8.5674 2.00000
101 -8.5361 2.00000
102 -8.4989 2.00000
103 -8.4086 2.00000
104 -8.3480 2.00000
105 -8.2907 2.00000
106 -8.2279 2.00000
107 -8.1449 2.00000
108 -8.1171 2.00000
109 -8.0306 2.00000
110 -8.0198 2.00000
111 -8.0101 2.00000
112 -7.9892 2.00000
113 -7.8985 2.00000
114 -7.8810 2.00000
115 -7.8718 2.00000
116 -7.8298 2.00000
117 -7.8166 2.00000
118 -7.8005 2.00000
119 -7.7437 2.00000
120 -7.7161 2.00000
121 -7.6913 2.00000
122 -7.6447 2.00000
123 -7.6423 2.00000
124 -7.6033 2.00000
125 -7.5523 2.00000
126 -7.5290 2.00000
127 -7.5087 2.00000
128 -7.4762 2.00000
129 -7.4548 2.00000
130 -7.4309 2.00000
131 -7.4001 2.00000
132 -7.3948 2.00000
133 -7.3415 2.00000
134 -7.3310 2.00000
135 -7.3303 2.00000
136 -7.2398 2.00000
137 -7.1887 2.00000
138 -7.1695 2.00000
139 -6.9560 2.00000
140 -6.8603 2.00000
141 -6.7139 2.00000
142 -6.3439 2.00000
143 -6.0574 2.00000
144 -5.8077 2.00000
145 -5.7408 2.00000
146 -5.6631 2.00000
147 -5.6583 2.00000
148 -5.5827 2.00000
149 -5.4937 2.00000
150 -5.4616 2.00000
151 -5.4177 2.00000
152 -5.4029 2.00000
153 -5.3813 2.00000
154 -5.3471 2.00000
155 -5.3315 2.00000
156 -5.2840 2.00000
157 -5.2691 2.00000
158 -5.2670 2.00000
159 -5.2412 2.00000
160 -5.2122 2.00000
161 -5.1870 2.00000
162 -5.1513 2.00000
163 -5.1348 2.00000
164 -5.1224 2.00000
165 -5.1057 2.00000
166 -5.0820 2.00000
167 -5.0270 2.00000
168 -4.9915 2.00000
169 -4.9571 2.00000
170 -4.9277 2.00000
171 -4.9038 2.00000
172 -4.8838 2.00000
173 -4.8710 2.00000
174 -4.8307 2.00000
175 -4.8223 2.00000
176 -4.8056 2.00000
177 -4.7788 2.00000
178 -4.7541 2.00000
179 -4.7063 2.00000
180 -4.6961 2.00000
181 -4.6661 2.00000
182 -4.6413 2.00000
183 -4.6340 2.00000
184 -4.6146 2.00000
185 -4.5796 2.00000
186 -4.5588 2.00000
187 -4.5423 2.00000
188 -4.5344 2.00000
189 -4.5324 2.00000
190 -4.5121 2.00000
191 -4.4913 2.00000
192 -4.4413 2.00000
193 -4.4286 2.00000
194 -4.4093 2.00000
195 -4.3961 2.00000
196 -4.3914 2.00000
197 -4.3441 2.00000
198 -4.3336 2.00000
199 -4.3246 2.00000
200 -4.2721 2.00000
201 -4.2443 2.00000
202 -4.2036 2.00000
203 -4.1784 2.00000
204 -4.1555 2.00000
205 -4.1417 2.00000
206 -4.1245 2.00000
207 -4.1094 2.00000
208 -4.0766 2.00000
209 -4.0600 2.00000
210 -4.0404 2.00000
211 -4.0311 2.00000
212 -4.0167 2.00000
213 -3.9726 2.00000
214 -3.9023 2.00000
215 -3.8811 2.00000
216 -3.8627 2.00000
217 -3.8353 2.00000
218 -3.8067 2.00000
219 -3.7787 2.00000
220 -3.7692 2.00000
221 -3.7589 2.00000
222 -3.7286 2.00000
223 -3.7067 2.00000
224 -3.6834 2.00000
225 -3.6566 2.00000
226 -3.6232 2.00000
227 -3.6100 2.00000
228 -3.5897 2.00000
229 -3.5858 2.00000
230 -3.5700 2.00000
231 -3.5584 2.00000
232 -3.5484 2.00000
233 -3.5362 2.00000
234 -3.4792 2.00000
235 -3.4735 2.00000
236 -3.4212 2.00000
237 -3.4112 2.00000
238 -3.4005 2.00000
239 -3.3742 2.00000
240 -3.3647 2.00000
241 -3.3562 2.00000
242 -3.3134 2.00000
243 -3.2952 2.00000
244 -3.2727 2.00000
245 -3.2446 2.00000
246 -3.2124 2.00000
247 -3.1889 2.00000
248 -3.1647 2.00000
249 -3.1541 2.00000
250 -3.1472 2.00000
251 -3.1212 2.00000
252 -3.1019 2.00000
253 -3.0798 2.00000
254 -3.0460 2.00000
255 -3.0170 2.00001
256 -3.0011 2.00001
257 -2.9942 2.00001
258 -2.9622 2.00004
259 -2.9590 2.00004
260 -2.9416 2.00007
261 -2.9299 2.00010
262 -2.9011 2.00022
263 -2.8817 2.00037
264 -2.8572 2.00071
265 -2.8490 2.00087
266 -2.8048 2.00245
267 -2.7527 2.00717
268 -2.7340 2.01013
269 -2.6923 2.02021
270 -2.6639 2.03018
271 -2.6569 2.03301
272 -2.6052 2.05624
273 -2.5538 2.07090
274 -2.5473 2.07072
275 -2.5056 2.04845
276 -2.4905 2.02812
277 -2.4583 1.95543
278 -2.4326 1.86307
279 -2.4063 1.73489
280 -2.3973 1.68310
281 2.6995 -0.00000
282 3.1085 0.00000
283 3.6541 0.00000
284 4.0512 0.00000
285 4.3639 0.00000
286 4.3826 0.00000
287 4.4677 0.00000
288 4.5817 0.00000
289 4.6639 0.00000
290 4.8632 0.00000
291 4.9955 0.00000
292 5.0761 0.00000
293 5.1027 0.00000
294 5.2595 0.00000
295 5.2965 0.00000
296 5.3505 0.00000
297 5.3973 0.00000
298 5.4544 0.00000
299 5.5113 0.00000
300 5.5598 0.00000
301 5.5778 0.00000
302 5.7412 0.00000
303 5.7867 0.00000
304 5.8266 0.00000
305 5.8876 0.00000
306 5.9609 0.00000
307 6.0291 0.00000
308 6.1302 0.00000
309 6.1519 0.00000
310 6.2374 0.00000
311 6.2426 0.00000
312 6.2778 0.00000
313 6.3334 0.00000
314 6.3789 0.00000
315 6.4288 0.00000
316 6.4393 0.00000
317 6.4753 0.00000
318 6.5014 0.00000
319 6.5510 0.00000
320 6.5714 0.00000
321 6.6179 0.00000
322 6.6276 0.00000
323 6.6415 0.00000
324 6.7097 0.00000
325 6.7303 0.00000
326 6.7846 0.00000
327 6.7952 0.00000
328 6.8217 0.00000
329 6.8580 0.00000
330 6.8972 0.00000
331 6.9265 0.00000
332 6.9454 0.00000
333 6.9575 0.00000
334 7.0075 0.00000
335 7.0223 0.00000
336 7.0734 0.00000
337 7.1044 0.00000
338 7.1224 0.00000
339 7.1308 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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 57544.24778 57684.20690-69078.78294 30.49264 288.07344 -221.03886
Hartree 67677.13493 67415.03675-56930.98580 36.92138 280.13808 -105.56245
E(xc) -2611.28170 -2609.20419 -2610.96759 0.89753 -0.07818 -0.50625
Local ************************118117.72518 -42.40887 -569.42002 286.39573
n-local -802.11105 -794.36042 -778.23872 -8.71854 -1.22241 -2.10300
augment 337.16423 330.71914 328.80620 -0.50108 0.24540 2.70736
Kinetic 10563.40271 10459.93183 10427.47347 -10.20298 2.67899 40.94605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.3878054 -24.8749813 -41.3730129 6.4800731 0.4153005 0.8385759
in kB -11.0829382 -17.9159972 -29.7985665 4.6672185 0.2991167 0.6039773
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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0.535E+02 -.194E+02 -.119E+03 -.666E+02 0.331E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 -.440E-04 0.210E-05 0.682E-03
0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.305E-03 -.260E-03 0.117E-02
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0.874E+01 0.616E+02 -.125E+03 -.130E+02 -.773E+02 0.111E+03 0.535E+01 0.154E+02 0.123E+02 -.262E-03 -.376E-04 0.904E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.385E-03 -.180E-03 0.113E-02
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0.229E+02 0.222E+03 -.892E+03 -.292E+02 -.246E+03 0.906E+03 0.637E+01 0.240E+02 -.147E+02 0.565E-04 0.476E-04 -.665E-04
-.146E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.207E-03 -.625E-04 0.101E-02
0.810E+02 0.119E+03 -.991E+03 -.937E+02 -.122E+03 0.102E+04 0.127E+02 0.268E+01 -.287E+02 0.793E-04 0.162E-03 -.123E-04
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.350E-03 -.124E-03 0.556E-03
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0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.963E-04 0.297E-03 0.124E-02
0.117E+02 0.376E+01 -.492E+03 -.130E+02 -.184E+02 0.481E+03 0.132E+01 0.146E+02 0.106E+02 -.171E-03 -.226E-06 0.333E-03
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0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.519E-03 0.415E-03 0.439E-03
0.484E+02 0.640E+02 -.180E+03 -.623E+02 -.772E+02 0.164E+03 0.130E+02 0.134E+02 0.174E+02 -.320E-03 0.919E-04 0.805E-03
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.155E-03 0.144E-03 0.864E-03
0.276E+02 0.170E+02 -.389E+03 -.377E+02 -.105E+02 0.402E+03 0.102E+02 -.659E+01 -.122E+02 -.838E-04 0.110E-03 0.541E-03
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0.883E+02 -.114E+03 -.652E+03 -.108E+03 0.114E+03 0.632E+03 0.195E+02 -.362E+00 0.194E+02 -.146E-04 0.185E-04 -.186E-03
-.235E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.283E-03 0.146E-03 0.104E-02
0.208E+02 -.123E+03 -.860E+03 0.725E+01 0.102E+03 0.859E+03 -.280E+02 0.213E+02 0.144E+00 -.116E-04 0.141E-04 -.227E-03
0.854E+02 0.918E+02 -.918E+03 -.944E+02 -.954E+02 0.933E+03 0.905E+01 0.360E+01 -.142E+02 0.227E-04 -.186E-03 -.181E-03
0.139E+02 -.234E+02 -.509E+03 -.347E+02 0.498E+02 0.502E+03 0.208E+02 -.264E+02 0.685E+01 0.124E-03 -.328E-04 0.256E-03
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0.720E+02 -.145E+03 -.680E+03 -.839E+02 0.167E+03 0.653E+03 0.119E+02 -.220E+02 0.268E+02 0.119E-03 -.362E-03 0.298E-03
-.111E+03 0.108E+03 -.920E+03 0.108E+03 -.144E+03 0.932E+03 0.287E+01 0.366E+02 -.116E+02 0.259E-03 -.445E-03 -.514E-03
0.153E+03 -.135E+03 -.846E+03 -.184E+03 0.155E+03 0.829E+03 0.307E+02 -.204E+02 0.169E+02 -.305E-03 -.250E-03 -.945E-03
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-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.133E-03 0.235E-03 0.241E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.218E-04 0.135E-03 -.591E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.256E-04 0.356E-04 0.244E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.602E-04 -.107E-03 -.134E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.157E-04 0.225E-03 0.103E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.540E-04 0.115E-03 -.915E-04
-.276E+02 0.398E+02 -.284E+02 0.328E+02 -.431E+02 0.238E+02 -.527E+01 0.335E+01 0.463E+01 -.694E-06 -.217E-05 0.572E-04
0.453E+02 0.542E+02 -.941E+02 -.510E+02 -.588E+02 0.907E+02 0.576E+01 0.463E+01 0.342E+01 0.101E-04 0.623E-04 0.536E-04
0.497E+02 -.740E+02 -.147E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.444E+00 0.430E-04 -.438E-04 -.673E-04
-.258E+02 0.746E+02 -.160E+03 0.280E+02 -.823E+02 0.160E+03 -.220E+01 0.780E+01 -.323E+00 -.187E-04 0.628E-04 0.256E-04
0.228E+02 -.660E+01 -.193E+03 -.272E+02 0.422E+01 0.200E+03 0.431E+01 0.240E+01 -.637E+01 0.892E-04 0.980E-06 -.115E-03
-.759E+02 -.538E+02 -.162E+03 0.820E+02 0.593E+02 0.164E+03 -.609E+01 -.549E+01 -.126E+01 -.448E-05 -.114E-03 -.121E-03
-.663E+01 -.467E+01 -.195E+03 0.874E+01 0.389E+01 0.203E+03 -.213E+01 0.782E+00 -.787E+01 -.474E-04 -.546E-04 -.271E-03
0.359E+02 -.766E+02 -.205E+03 -.383E+02 0.822E+02 0.211E+03 0.226E+01 -.532E+01 -.655E+01 0.147E-04 -.109E-03 -.141E-03
-----------------------------------------------------------------------------------------------
-.928E+02 -.843E+02 0.472E+02 0.121E-12 0.227E-12 0.367E-11 0.928E+02 0.843E+02 -.472E+02 0.127E-02 -.828E-03 0.517E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.040224 0.018048 0.033046
3.58065 1.22216 7.20237 -0.057000 -0.052806 0.029077
2.95786 0.87657 14.27819 0.040214 -0.008613 0.017869
0.91763 3.88766 3.51309 -0.024980 -0.008153 0.093733
0.84938 3.73618 10.84339 -0.218531 0.283308 -0.645779
3.36384 3.62790 5.36278 0.018614 0.007059 0.076126
3.31861 3.42077 12.58577 0.006842 -0.036559 -0.001663
1.19462 6.16473 8.95528 -0.036172 -0.149051 0.105052
3.63807 6.09720 7.19090 0.027259 0.019154 0.109237
3.07436 5.83482 14.37282 0.088283 -0.008076 0.225158
1.04515 8.74535 3.44062 0.021590 -0.006551 0.100481
0.79931 8.55019 10.86674 0.185380 -0.014850 -0.067455
3.44327 8.50887 5.35962 -0.006082 -0.041786 0.107773
3.30131 8.20650 12.61645 -0.014278 0.046089 -0.001589
6.02722 1.70194 9.06670 0.054396 -0.093654 -0.215807
8.41137 0.97806 7.22696 0.066320 0.004417 0.013511
7.90650 1.20171 14.45975 -0.046947 -0.010904 0.005223
5.75312 3.60997 3.48643 0.012246 0.015608 0.093540
5.78579 4.15253 10.80634 -0.183906 0.878502 -0.315348
8.19149 3.40094 5.38287 0.024337 0.004984 0.094012
8.10316 3.45157 12.56330 0.011538 -0.019494 -0.012630
6.09912 6.62892 9.02959 -0.063689 -0.055145 0.127054
8.47371 5.90592 7.15372 -0.010393 0.033479 0.087575
7.93875 6.41956 15.31417 0.010453 0.027690 -0.007706
5.82431 8.48726 3.46446 -0.002976 0.014458 0.093692
5.68854 9.02657 10.85883 0.352227 -0.646383 0.529983
8.28989 8.29991 5.31138 0.006632 -0.008155 0.134824
8.12811 8.34917 12.77747 -0.017838 0.008645 -0.003686
9.39489 3.79823 15.24158 0.005817 -0.008435 0.001362
5.29151 2.13688 15.31316 0.002107 -0.062370 -0.055161
6.10034 4.71452 16.92202 -0.080312 0.003284 0.032627
0.63546 0.18203 2.42785 -0.013406 -0.007554 -0.033577
0.73207 0.31376 10.27931 -0.127819 0.028303 -0.121362
2.87554 2.37976 6.29488 -0.006525 0.044012 -0.024724
2.98340 1.84235 12.95256 0.012306 0.027834 -0.014088
1.44258 2.65182 2.52740 0.007023 0.005306 -0.044067
1.45982 2.72874 9.72879 -0.025119 -0.074640 -0.038156
4.01271 4.80434 6.28263 0.006884 -0.111314 -0.061622
3.43615 4.31358 13.94666 0.000000 0.025057 0.029619
4.47080 3.04400 4.31939 0.059949 -0.023104 -0.055293
4.30768 3.68722 11.26732 -0.511131 -0.664348 1.354584
2.10813 4.27747 4.56105 -0.072272 0.018681 -0.059365
1.86431 3.95706 12.05523 0.003838 0.001815 0.007302
2.54297 0.71836 8.35384 0.043086 -0.000115 -0.028831
1.46433 0.73281 14.91955 -0.006179 0.011505 0.010795
0.07447 1.44374 7.88135 -0.020068 0.029103 -0.045617
8.72794 2.26686 15.41422 0.005228 0.031035 0.016142
0.43282 5.10407 2.57692 0.003310 -0.001329 -0.021592
0.62879 5.16990 10.11027 -0.215396 0.101553 -0.313920
2.94232 7.26556 6.29074 -0.023920 0.084304 -0.070263
3.61546 6.70592 13.10132 0.020306 -0.003959 -0.036382
1.55355 7.46494 2.50534 0.000711 -0.013828 -0.035893
1.34154 7.61766 9.66182 -0.023503 0.084931 0.073415
4.04763 9.70253 6.29233 0.017168 -0.064779 -0.047340
3.62550 9.19904 13.86710 -0.006118 -0.010570 0.002064
4.58206 7.92083 4.35471 0.066286 0.006874 -0.047467
4.22387 8.51366 11.33720 0.423989 0.299509 -0.547554
2.21342 9.14452 4.50882 -0.071904 0.020061 -0.060012
1.75413 8.47370 12.18225 0.014052 0.010537 0.001564
2.63791 5.65983 8.40368 0.019767 0.020060 -0.053442
0.21787 6.29261 7.66720 0.006469 0.044978 -0.051141
9.09251 5.32350 15.86798 -0.025472 0.017084 0.003869
5.37499 9.65934 2.45523 0.032490 -0.020061 -0.030626
5.54627 0.81586 10.35004 0.082399 -0.041680 0.233555
7.90330 1.93310 6.01566 -0.023291 0.066390 -0.034202
7.60352 1.95955 13.03172 0.006717 0.025882 -0.007217
6.27660 2.34148 2.54339 -0.003075 -0.009325 -0.037350
6.35765 3.19769 9.61702 0.056899 -0.045702 0.196067
8.50401 4.36893 6.64983 -0.002672 -0.109520 -0.089539
8.90903 4.19866 13.73664 -0.013234 0.011575 -0.019319
9.43985 3.24281 4.36181 0.097400 -0.017751 -0.078620
9.16057 3.21527 11.41894 1.097481 -0.287444 -1.721973
6.91752 3.98328 4.56456 -0.073634 0.020836 -0.056419
6.81783 4.26376 12.05911 -0.008143 0.006296 0.001247
7.33201 0.98390 8.43668 -0.098596 0.031393 0.059658
6.49780 0.97112 15.28460 -0.003866 0.025448 -0.017104
4.89063 1.84584 7.92346 0.035894 0.016695 0.047380
3.83287 1.45406 15.54213 -0.001348 0.001565 -0.008434
5.33828 4.79881 2.48351 0.016562 0.009918 -0.050501
5.66636 5.67604 10.26968 -0.181856 0.020573 -0.316808
7.98832 6.81285 5.89714 -0.018698 0.074389 -0.069070
8.01001 7.01390 13.75806 0.007597 -0.011613 0.023201
6.31671 7.20436 2.52549 0.008238 -0.000599 -0.032311
6.25662 8.12866 9.63391 -0.013053 0.110473 -0.058798
8.60621 9.23844 6.60336 0.005910 -0.079280 -0.065902
8.60370 9.54071 13.91673 0.034496 0.014875 -0.009298
9.53717 8.16664 4.29089 0.095702 -0.003924 -0.076346
9.06503 8.10797 11.39279 -0.931081 0.206221 1.960049
7.01990 8.89665 4.49628 -0.083009 0.052897 -0.079686
6.69359 8.85736 12.17105 0.016353 0.001173 0.006439
7.50172 6.09504 8.43550 0.005894 -0.018573 -0.032433
6.55229 5.58910 15.59224 0.036326 0.030756 0.000619
5.00684 6.67406 7.83667 -0.035183 0.013340 -0.085971
3.89157 6.03254 15.76895 0.041629 -0.284278 -0.510988
5.48007 3.28670 16.42140 0.008458 0.023053 0.019949
5.29166 2.71379 13.76614 0.012050 -0.012588 0.015621
8.12719 7.64404 16.39279 -0.004492 -0.020307 -0.009819
1.17944 3.57166 15.73516 0.001030 -0.006567 0.003012
1.52749 6.33779 14.55086 -0.022852 0.003450 0.001967
7.39836 4.23958 17.82705 0.148746 -0.021169 0.061172
5.10598 5.54620 17.94848 0.099092 -0.057825 0.117519
0.94317 1.12583 2.52410 -0.000667 -0.005138 0.006020
1.88421 2.93589 1.71068 0.007021 -0.012389 0.020188
0.87289 5.99837 2.57787 -0.000321 -0.008152 0.011459
1.98471 7.71363 1.67129 0.001286 -0.009776 0.034956
5.71013 0.85173 2.54231 0.001268 -0.014529 -0.011753
6.65283 2.60701 1.68821 0.002076 -0.006694 0.025804
5.71277 5.72099 2.54868 0.005555 -0.006941 0.008885
6.70632 7.45709 1.67235 0.008013 -0.012087 0.031564
5.97109 2.27569 13.20457 -0.009203 0.026328 0.018341
0.78668 0.17744 14.48618 -0.020376 -0.011902 -0.012638
7.51778 8.39751 16.31362 0.018723 0.011019 0.013450
1.42397 2.62255 15.76024 0.015485 0.003389 0.001490
1.02445 6.02970 15.33213 -0.013446 0.012091 -0.031728
8.09392 4.90415 17.96423 0.027611 -0.034451 -0.005235
5.38253 5.43599 18.87660 -0.019655 -0.003997 -0.142803
3.61841 6.62825 16.46839 -0.145115 0.283498 0.311506
-----------------------------------------------------------------------------------
total drift: -0.025671 -0.011771 0.037028
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5939560907 eV
energy without entropy= -846.7444540263 energy(sigma->0) = -846.64412207
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.506 2.128
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.162
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.911
29 0.622 0.949 0.467 2.038
30 0.625 0.972 0.492 2.089
31 0.622 0.952 0.471 2.044
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
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 1.238 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
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 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 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 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.980 0.010 4.231
95 1.229 3.002 0.005 4.235
96 1.247 2.976 0.011 4.233
97 1.244 2.954 0.011 4.208
98 1.247 2.955 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.244 2.955 0.011 4.211
101 1.247 2.945 0.011 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.154 0.006 0.000 0.160
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.15 239.30 16.11 363.56
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1091.924
User time (sec): 883.982
System time (sec): 207.942
Elapsed time (sec): 1092.601
Maximum memory used (kb): 948516.
Average memory used (kb): N/A
Minor page faults: 346864
Major page faults: 0
Voluntary context switches: 25029