./neb0_image07_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 2024.09.29 02:26:49
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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 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 N 08Apr2002
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 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.360 0.531 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.373 0.421 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.463 0.519 0.412- 39 1.10 37 1.10 38 1.10 8 1.85
4 0.582 0.352 0.309- 53 1.10 52 1.11 13 1.86 12 1.89
5 0.519 0.390 0.464- 55 1.09 57 1.10 56 1.10 12 1.85
6 0.505 0.253 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.497 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.576 0.418- 20 1.67 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.578 0.384 0.427- 22 1.65 21 1.66 5 1.85 4 1.89
13 0.565 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.506 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.634 0.615 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.289 0.475 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.515- 40 0.97 8 1.68
20 0.415 0.626 0.330- 41 0.97 8 1.67
21 0.608 0.336 0.494- 54 0.98 12 1.66
22 0.599 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.225 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.402 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.446 0.673- 50 1.02 51 1.02 10 1.73
28 0.627 0.587 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 72 1.02 71 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.567 0.401- 1 1.11
33 0.369 0.590 0.597- 17 0.98
34 0.370 0.380 0.521- 2 1.10
35 0.360 0.403 0.634- 2 1.10
36 0.409 0.432 0.578- 2 1.10
37 0.496 0.545 0.412- 3 1.10
38 0.462 0.487 0.352- 3 1.10
39 0.462 0.487 0.471- 3 1.10
40 0.443 0.646 0.525- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.326 0.688- 10 1.49
45 0.204 0.422 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.355 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.440 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.11
53 0.617 0.357 0.288- 4 1.10
54 0.604 0.289 0.477- 21 0.98
55 0.502 0.421 0.415- 5 1.09
56 0.517 0.414 0.529- 5 1.10
57 0.502 0.341 0.467- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.277 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.583 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.606 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.640 0.415- 16 1.50
68 0.620 0.709 0.425- 16 1.49
69 0.598 0.583 0.267- 29 1.02
70 0.646 0.625 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic 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 : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360301000 0.530841910 0.423208880
0.373145640 0.421393920 0.569735440
0.463439790 0.519091210 0.411749200
0.581700850 0.352114320 0.308504290
0.519103500 0.389551260 0.463937330
0.504558100 0.252635600 0.267053020
0.341485700 0.497444330 0.534442580
0.414633290 0.575541650 0.417948620
0.236264780 0.480923480 0.556948670
0.180631040 0.397972880 0.680275140
0.232199760 0.332253030 0.524391030
0.577944100 0.384124500 0.426626990
0.565464810 0.263183160 0.290530000
0.642939660 0.505599320 0.459243440
0.634095970 0.614526880 0.596825190
0.603530430 0.640413770 0.407547670
0.344781790 0.557677240 0.609642840
0.288578120 0.475394620 0.526416350
0.416793750 0.618139340 0.514561830
0.414960490 0.625904120 0.329533670
0.607665620 0.335818470 0.493736450
0.599125740 0.460440280 0.430628650
0.580562740 0.224598450 0.384968150
0.595131760 0.226153460 0.210698310
0.216626540 0.402237820 0.588392740
0.233417830 0.344715470 0.410823940
0.133112470 0.446294070 0.673134300
0.627340600 0.586678350 0.486128990
0.614716990 0.620960530 0.297829940
0.686824970 0.634357850 0.633313030
0.360272320 0.490248760 0.373274790
0.334937460 0.567333390 0.401147060
0.368575540 0.589819750 0.596568210
0.369812770 0.380370290 0.521279390
0.360492640 0.403298140 0.634239190
0.408868840 0.432310350 0.578011980
0.496115510 0.544544570 0.412120830
0.461665380 0.487068080 0.351853760
0.462388350 0.486521160 0.470768990
0.442597940 0.646456360 0.524551920
0.444133970 0.632536090 0.302869400
0.230486170 0.526606290 0.634961930
0.210755960 0.507531880 0.479227440
0.167729110 0.326246170 0.688493170
0.203671270 0.422333790 0.762156310
0.278137780 0.310539750 0.549296690
0.199077140 0.278813550 0.544756180
0.259871940 0.368644070 0.382869720
0.204946080 0.355357640 0.376822640
0.132918690 0.493904060 0.696830980
0.110427540 0.440314570 0.623408340
0.562074290 0.384144170 0.263081940
0.616935870 0.357364150 0.288414960
0.604127600 0.288807030 0.476625120
0.501650260 0.420709380 0.415240670
0.516806100 0.414183900 0.529431180
0.501793700 0.341117420 0.466991270
0.495316670 0.199493990 0.262478340
0.495244900 0.276733780 0.203685650
0.484160600 0.275426310 0.319911010
0.583490920 0.176297430 0.382672510
0.581955480 0.222189150 0.151961030
0.664983030 0.476922400 0.539793830
0.674616040 0.505294500 0.382575770
0.606449660 0.676499600 0.603074950
0.617579800 0.561369880 0.658209480
0.553772930 0.639642440 0.414816270
0.620496440 0.709241530 0.425198360
0.598211910 0.582716080 0.267427830
0.646332660 0.624770000 0.273411460
0.708134360 0.597139670 0.650795560
0.703738540 0.673283510 0.606003570
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36030100 0.53084191 0.42320888
0.37314564 0.42139392 0.56973544
0.46343979 0.51909121 0.41174920
0.58170085 0.35211432 0.30850429
0.51910350 0.38955126 0.46393733
0.50455810 0.25263560 0.26705302
0.34148570 0.49744433 0.53444258
0.41463329 0.57554165 0.41794862
0.23626478 0.48092348 0.55694867
0.18063104 0.39797288 0.68027514
0.23219976 0.33225303 0.52439103
0.57794410 0.38412450 0.42662699
0.56546481 0.26318316 0.29053000
0.64293966 0.50559932 0.45924344
0.63409597 0.61452688 0.59682519
0.60353043 0.64041377 0.40754767
0.34478179 0.55767724 0.60964284
0.28857812 0.47539462 0.52641635
0.41679375 0.61813934 0.51456183
0.41496049 0.62590412 0.32953367
0.60766562 0.33581847 0.49373645
0.59912574 0.46044028 0.43062865
0.58056274 0.22459845 0.38496815
0.59513176 0.22615346 0.21069831
0.21662654 0.40223782 0.58839274
0.23341783 0.34471547 0.41082394
0.13311247 0.44629407 0.67313430
0.62734060 0.58667835 0.48612899
0.61471699 0.62096053 0.29782994
0.68682497 0.63435785 0.63331303
0.36027232 0.49024876 0.37327479
0.33493746 0.56733339 0.40114706
0.36857554 0.58981975 0.59656821
0.36981277 0.38037029 0.52127939
0.36049264 0.40329814 0.63423919
0.40886884 0.43231035 0.57801198
0.49611551 0.54454457 0.41212083
0.46166538 0.48706808 0.35185376
0.46238835 0.48652116 0.47076899
0.44259794 0.64645636 0.52455192
0.44413397 0.63253609 0.30286940
0.23048617 0.52660629 0.63496193
0.21075596 0.50753188 0.47922744
0.16772911 0.32624617 0.68849317
0.20367127 0.42233379 0.76215631
0.27813778 0.31053975 0.54929669
0.19907714 0.27881355 0.54475618
0.25987194 0.36864407 0.38286972
0.20494608 0.35535764 0.37682264
0.13291869 0.49390406 0.69683098
0.11042754 0.44031457 0.62340834
0.56207429 0.38414417 0.26308194
0.61693587 0.35736415 0.28841496
0.60412760 0.28880703 0.47662512
0.50165026 0.42070938 0.41524067
0.51680610 0.41418390 0.52943118
0.50179370 0.34111742 0.46699127
0.49531667 0.19949399 0.26247834
0.49524490 0.27673378 0.20368565
0.48416060 0.27542631 0.31991101
0.58349092 0.17629743 0.38267251
0.58195548 0.22218915 0.15196103
0.66498303 0.47692240 0.53979383
0.67461604 0.50529450 0.38257577
0.60644966 0.67649960 0.60307495
0.61757980 0.56136988 0.65820948
0.55377293 0.63964244 0.41481627
0.62049644 0.70924153 0.42519836
0.59821191 0.58271608 0.26742783
0.64633266 0.62477000 0.27341146
0.70813436 0.59713967 0.65079556
0.70373854 0.67328351 0.60600357
position of ions in cartesian coordinates (Angst):
10.80903000 10.61683820 6.34813320
11.19436920 8.42787840 8.54603160
13.90319370 10.38182420 6.17623800
17.45102550 7.04228640 4.62756435
15.57310500 7.79102520 6.95905995
15.13674300 5.05271200 4.00579530
10.24457100 9.94888660 8.01663870
12.43899870 11.51083300 6.26922930
7.08794340 9.61846960 8.35423005
5.41893120 7.95945760 10.20412710
6.96599280 6.64506060 7.86586545
17.33832300 7.68249000 6.39940485
16.96394430 5.26366320 4.35795000
19.28818980 10.11198640 6.88865160
19.02287910 12.29053760 8.95237785
18.10591290 12.80827540 6.11321505
10.34345370 11.15354480 9.14464260
8.65734360 9.50789240 7.89624525
12.50381250 12.36278680 7.71842745
12.44881470 12.51808240 4.94300505
18.22996860 6.71636940 7.40604675
17.97377220 9.20880560 6.45942975
17.41688220 4.49196900 5.77452225
17.85395280 4.52306920 3.16047465
6.49879620 8.04475640 8.82589110
7.00253490 6.89430940 6.16235910
3.99337410 8.92588140 10.09701450
18.82021800 11.73356700 7.29193485
18.44150970 12.41921060 4.46744910
20.60474910 12.68715700 9.49969545
10.80816960 9.80497520 5.59912185
10.04812380 11.34666780 6.01720590
11.05726620 11.79639500 8.94852315
11.09438310 7.60740580 7.81919085
10.81477920 8.06596280 9.51358785
12.26606520 8.64620700 8.67017970
14.88346530 10.89089140 6.18181245
13.84996140 9.74136160 5.27780640
13.87165050 9.73042320 7.06153485
13.27793820 12.92912720 7.86827880
13.32401910 12.65072180 4.54304100
6.91458510 10.53212580 9.52442895
6.32267880 10.15063760 7.18841160
5.03187330 6.52492340 10.32739755
6.11013810 8.44667580 11.43234465
8.34413340 6.21079500 8.23945035
5.97231420 5.57627100 8.17134270
7.79615820 7.37288140 5.74304580
6.14838240 7.10715280 5.65233960
3.98756070 9.87808120 10.45246470
3.31282620 8.80629140 9.35112510
16.86222870 7.68288340 3.94622910
18.50807610 7.14728300 4.32622440
18.12382800 5.77614060 7.14937680
15.04950780 8.41418760 6.22861005
15.50418300 8.28367800 7.94146770
15.05381100 6.82234840 7.00486905
14.85950010 3.98987980 3.93717510
14.85734700 5.53467560 3.05528475
14.52481800 5.50852620 4.79866515
17.50472760 3.52594860 5.74008765
17.45866440 4.44378300 2.27941545
19.94949090 9.53844800 8.09690745
20.23848120 10.10589000 5.73863655
18.19348980 13.52999200 9.04612425
18.52739400 11.22739760 9.87314220
16.61318790 12.79284880 6.22224405
18.61489320 14.18483060 6.37797540
17.94635730 11.65432160 4.01141745
19.38997980 12.49540000 4.10117190
21.24403080 11.94279340 9.76193340
21.11215620 13.46567020 9.09005355
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 1508499. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8021. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2416
Maximum index for augmentation-charges 4249 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1506438E+04 (-0.4355660E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21000.18149108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04391242
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00281196
eigenvalues EBANDS = -1046.42133281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1506.43821441 eV
energy without entropy = 1506.44102637 energy(sigma->0) = 1506.43915173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258191E+04 (-0.1183941E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21000.18149108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04391242
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02865509
eigenvalues EBANDS = -2304.64392605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.24708821 eV
energy without entropy = 248.21843312 energy(sigma->0) = 248.23753651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6075294E+03 (-0.6033320E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21000.18149108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04391242
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03358985
eigenvalues EBANDS = -2912.17821481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.28226579 eV
energy without entropy = -359.31585564 energy(sigma->0) = -359.29346240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7375275E+02 (-0.7344037E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21000.18149108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04391242
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03044812
eigenvalues EBANDS = -2985.92782760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.03502030 eV
energy without entropy = -433.06546843 energy(sigma->0) = -433.04516968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1693326E+01 (-0.1690439E+01)
number of electron 184.0000006 magnetization
augmentation part 8.2823976 magnetization
Broyden mixing:
rms(total) = 0.42632E+01 rms(broyden)= 0.42607E+01
rms(prec ) = 0.44230E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21000.18149108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04391242
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03064847
eigenvalues EBANDS = -2987.62135375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.72834610 eV
energy without entropy = -434.75899457 energy(sigma->0) = -434.73856226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4591087E+02 (-0.1497392E+02)
number of electron 183.9999996 magnetization
augmentation part 6.3895552 magnetization
Broyden mixing:
rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01
rms(prec ) = 0.21218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21425.67928904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.32551518
PAW double counting = 10131.03365972 -9985.53543180
entropy T*S EENTRO = 0.04645243
eigenvalues EBANDS = -2536.40007115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81747341 eV
energy without entropy = -388.86392584 energy(sigma->0) = -388.83295755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3487027E+01 (-0.1262971E+01)
number of electron 183.9999995 magnetization
augmentation part 6.0989160 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21565.92622242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51859084
PAW double counting = 15042.48228961 -14897.70115145
entropy T*S EENTRO = 0.04561768
eigenvalues EBANDS = -2400.14126197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.33044646 eV
energy without entropy = -385.37606415 energy(sigma->0) = -385.34565236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1427842E+01 (-0.2302638E+00)
number of electron 183.9999995 magnetization
augmentation part 6.1909683 magnetization
Broyden mixing:
rms(total) = 0.42795E+00 rms(broyden)= 0.42790E+00
rms(prec ) = 0.44609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
2.2801 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21636.55681801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50230814
PAW double counting = 17278.34185804 -17133.77889534
entropy T*S EENTRO = 0.01447083
eigenvalues EBANDS = -2331.81721925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.90260435 eV
energy without entropy = -383.91707518 energy(sigma->0) = -383.90742796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5579212E+00 (-0.6107889E-01)
number of electron 183.9999995 magnetization
augmentation part 6.1630834 magnetization
Broyden mixing:
rms(total) = 0.96204E-01 rms(broyden)= 0.96137E-01
rms(prec ) = 0.11523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
2.2672 1.0400 1.0400 1.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21717.11021531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69329548
PAW double counting = 18968.76349974 -18824.49917502
entropy T*S EENTRO = 0.02449352
eigenvalues EBANDS = -2254.60827281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34468316 eV
energy without entropy = -383.36917668 energy(sigma->0) = -383.35284766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5837032E-01 (-0.1370318E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1512397 magnetization
Broyden mixing:
rms(total) = 0.73328E-01 rms(broyden)= 0.73260E-01
rms(prec ) = 0.88414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
2.2279 1.4485 1.0524 1.0524 0.7808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21738.69729008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25786098
PAW double counting = 19017.09373785 -18872.77657775
entropy T*S EENTRO = 0.04302772
eigenvalues EBANDS = -2233.59876280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28631284 eV
energy without entropy = -383.32934056 energy(sigma->0) = -383.30065541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1952313E-01 (-0.2553151E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1495833 magnetization
Broyden mixing:
rms(total) = 0.59286E-01 rms(broyden)= 0.59186E-01
rms(prec ) = 0.73147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
2.2439 1.4740 1.1085 1.1085 0.8837 0.5897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21749.78669351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46239537
PAW double counting = 19011.68303698 -18867.31782998
entropy T*S EENTRO = 0.04092075
eigenvalues EBANDS = -2222.74031056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26678971 eV
energy without entropy = -383.30771046 energy(sigma->0) = -383.28042996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8236897E-02 (-0.4983485E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1503516 magnetization
Broyden mixing:
rms(total) = 0.47762E-01 rms(broyden)= 0.47619E-01
rms(prec ) = 0.61039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.2659 2.2659 1.1083 1.1083 0.8782 0.8782 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21759.21026420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64738709
PAW double counting = 19017.81760506 -18873.42518480
entropy T*S EENTRO = 0.04350290
eigenvalues EBANDS = -2213.52329010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25855281 eV
energy without entropy = -383.30205571 energy(sigma->0) = -383.27305378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.9428609E-02 (-0.7150436E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1493523 magnetization
Broyden mixing:
rms(total) = 0.47306E-01 rms(broyden)= 0.47097E-01
rms(prec ) = 0.56491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
2.3563 2.3563 1.1400 1.1400 0.8703 0.8703 0.7156 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21775.30276438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92231977
PAW double counting = 18996.79590886 -18852.35646485
entropy T*S EENTRO = 0.04261743
eigenvalues EBANDS = -2197.74243227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24912420 eV
energy without entropy = -383.29174163 energy(sigma->0) = -383.26333001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1483549E-02 (-0.3593258E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1471745 magnetization
Broyden mixing:
rms(total) = 0.27181E-01 rms(broyden)= 0.27085E-01
rms(prec ) = 0.35940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
2.9200 2.5910 0.9689 0.9689 1.0806 1.0806 0.8933 0.3731 0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21782.29553635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04198893
PAW double counting = 18995.01308814 -18850.56566819
entropy T*S EENTRO = 0.04311607
eigenvalues EBANDS = -2190.87632050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24764065 eV
energy without entropy = -383.29075672 energy(sigma->0) = -383.26201267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2197454E-02 (-0.1040901E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1462842 magnetization
Broyden mixing:
rms(total) = 0.19610E-01 rms(broyden)= 0.19566E-01
rms(prec ) = 0.25883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
3.0856 2.4994 1.2352 1.2352 0.9977 0.9977 0.9604 0.9604 0.3570 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21793.09900867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19683342
PAW double counting = 18976.42118213 -18831.95040282
entropy T*S EENTRO = 0.04349763
eigenvalues EBANDS = -2180.25363105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24983811 eV
energy without entropy = -383.29333573 energy(sigma->0) = -383.26433731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1219429E-01 (-0.8962835E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1445539 magnetization
Broyden mixing:
rms(total) = 0.11680E-01 rms(broyden)= 0.11611E-01
rms(prec ) = 0.16534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
3.6183 2.5192 1.5283 1.5283 0.9222 0.9222 0.9345 1.0047 1.0047 0.3568
0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21800.84031304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27217864
PAW double counting = 18970.80588839 -18826.33584087
entropy T*S EENTRO = 0.04409118
eigenvalues EBANDS = -2172.59972795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26203240 eV
energy without entropy = -383.30612358 energy(sigma->0) = -383.27672946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1204996E-01 (-0.2641174E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1445665 magnetization
Broyden mixing:
rms(total) = 0.74241E-02 rms(broyden)= 0.74124E-02
rms(prec ) = 0.10298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4440
4.6644 2.4530 2.3286 0.9227 0.9227 1.0957 1.0957 1.1384 1.1384 0.8537
0.3575 0.3575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21808.88398049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32208296
PAW double counting = 18953.92173738 -18809.44422522
entropy T*S EENTRO = 0.04486932
eigenvalues EBANDS = -2164.62625755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27408235 eV
energy without entropy = -383.31895167 energy(sigma->0) = -383.28903879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8976048E-02 (-0.2102530E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1444641 magnetization
Broyden mixing:
rms(total) = 0.65894E-02 rms(broyden)= 0.65744E-02
rms(prec ) = 0.82237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
5.3483 2.4940 2.4940 1.2253 1.2253 1.1063 1.1063 0.8601 0.8601 0.9811
0.7505 0.3576 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21814.12305891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35470180
PAW double counting = 18950.01702853 -18805.53804438
entropy T*S EENTRO = 0.04636192
eigenvalues EBANDS = -2159.43173862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28305840 eV
energy without entropy = -383.32942032 energy(sigma->0) = -383.29851237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5453095E-02 (-0.5357470E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1441839 magnetization
Broyden mixing:
rms(total) = 0.58552E-02 rms(broyden)= 0.58428E-02
rms(prec ) = 0.69714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
5.4819 2.5974 2.4420 1.2714 1.2714 1.0737 1.0737 1.0074 0.8323 0.8323
0.7244 0.7244 0.3578 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21815.87347905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35750119
PAW double counting = 18950.97273360 -18806.49336550
entropy T*S EENTRO = 0.04733757
eigenvalues EBANDS = -2157.69093055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28851149 eV
energy without entropy = -383.33584906 energy(sigma->0) = -383.30429068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.3592808E-02 (-0.3043215E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1441831 magnetization
Broyden mixing:
rms(total) = 0.49884E-02 rms(broyden)= 0.49807E-02
rms(prec ) = 0.61306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
5.4794 2.5961 2.4428 1.2736 1.2736 1.0733 1.0733 1.0085 0.8358 0.8358
0.7357 0.7357 0.3578 0.3578 0.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21816.42250608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35183228
PAW double counting = 18953.28117220 -18808.80113859
entropy T*S EENTRO = 0.04851893
eigenvalues EBANDS = -2157.14167428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29210430 eV
energy without entropy = -383.34062323 energy(sigma->0) = -383.30827728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2257941E-03 (-0.9861462E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1442323 magnetization
Broyden mixing:
rms(total) = 0.50151E-02 rms(broyden)= 0.50142E-02
rms(prec ) = 0.61665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
5.4801 2.5970 2.4422 1.2739 1.2739 1.0737 1.0737 1.0088 0.8359 0.8359
0.7340 0.7340 0.3578 0.3578 0.0916 0.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21816.44633983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35137193
PAW double counting = 18953.38105293 -18808.90099835
entropy T*S EENTRO = 0.04868891
eigenvalues EBANDS = -2157.11779693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29233010 eV
energy without entropy = -383.34101900 energy(sigma->0) = -383.30855973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.8454625E-05 (-0.1850943E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1442323 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15483.14998565
-Hartree energ DENC = -21816.44645022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35138554
PAW double counting = 18953.36892801 -18808.88887578
entropy T*S EENTRO = 0.04868561
eigenvalues EBANDS = -2157.11768605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29232164 eV
energy without entropy = -383.34100725 energy(sigma->0) = -383.30855018
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.6393 2 -57.5684 3 -57.8847 4 -57.6879 5 -57.5255
6 -58.0390 7 -93.2157 8 -93.4379 9 -93.3334 10 -93.0606
11 -93.0159 12 -93.2107 13 -93.5909 14 -93.2955 15 -93.0637
16 -93.1364 17 -79.5047 18 -79.9598 19 -80.4240 20 -80.1601
21 -79.5414 22 -79.9223 23 -80.5123 24 -80.2891 25 -72.2414
26 -72.4219 27 -72.5663 28 -72.1435 29 -72.5152 30 -72.4823
31 -41.7358 32 -41.6656 33 -43.5501 34 -41.3795 35 -41.3260
36 -41.4044 37 -41.7237 38 -41.8065 39 -41.7272 40 -44.7578
41 -44.5645 42 -40.0870 43 -39.9883 44 -40.0566 45 -40.0561
46 -39.9641 47 -40.0447 48 -43.1265 49 -43.1411 50 -43.2497
51 -43.2655 52 -41.8140 53 -41.7169 54 -43.6239 55 -41.5129
56 -41.4192 57 -41.4670 58 -41.8226 59 -41.8753 60 -41.8126
61 -44.8247 62 -44.7287 63 -40.0751 64 -40.0141 65 -40.1190
66 -40.0751 67 -40.1408 68 -40.1334 69 -43.2480 70 -43.2195
71 -43.2033 72 -43.2189
E-fermi : -5.4110 XC(G=0): -1.1400 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0734 2.00000
2 -24.9301 2.00000
3 -24.5111 2.00000
4 -24.4409 2.00000
5 -24.2469 2.00000
6 -24.2465 2.00000
7 -23.7297 2.00000
8 -23.7203 2.00000
9 -20.7580 2.00000
10 -20.7451 2.00000
11 -20.5980 2.00000
12 -20.5601 2.00000
13 -19.7965 2.00000
14 -19.7922 2.00000
15 -17.3909 2.00000
16 -17.2820 2.00000
17 -16.9125 2.00000
18 -16.7272 2.00000
19 -16.4442 2.00000
20 -16.3158 2.00000
21 -13.7584 2.00000
22 -13.7168 2.00000
23 -13.4500 2.00000
24 -13.2998 2.00000
25 -13.0304 2.00000
26 -13.0064 2.00000
27 -12.5416 2.00000
28 -12.4008 2.00000
29 -12.3928 2.00000
30 -12.3401 2.00000
31 -11.8020 2.00000
32 -11.7892 2.00000
33 -11.6635 2.00000
34 -11.6351 2.00000
35 -11.6012 2.00000
36 -11.5378 2.00000
37 -10.7163 2.00000
38 -10.6909 2.00000
39 -10.3541 2.00000
40 -10.3059 2.00000
41 -10.1088 2.00000
42 -10.0452 2.00000
43 -9.9045 2.00000
44 -9.8735 2.00000
45 -9.8550 2.00000
46 -9.8183 2.00000
47 -9.7440 2.00000
48 -9.6628 2.00000
49 -9.5166 2.00000
50 -9.5111 2.00000
51 -9.4267 2.00000
52 -9.3963 2.00000
53 -9.2636 2.00000
54 -9.2109 2.00000
55 -9.1611 2.00000
56 -9.1446 2.00000
57 -8.8614 2.00000
58 -8.8498 2.00000
59 -8.7532 2.00000
60 -8.6913 2.00000
61 -8.6425 2.00000
62 -8.5074 2.00000
63 -8.3149 2.00000
64 -8.2994 2.00000
65 -8.2169 2.00000
66 -8.1851 2.00000
67 -8.0697 2.00000
68 -8.0136 2.00000
69 -7.8561 2.00000
70 -7.7768 2.00000
71 -7.7286 2.00000
72 -7.6110 2.00000
73 -7.4883 2.00000
74 -7.4160 2.00000
75 -7.3522 2.00000
76 -7.3044 2.00000
77 -7.2378 2.00000
78 -7.1697 2.00000
79 -7.0972 2.00000
80 -7.0615 2.00000
81 -6.8783 2.00000
82 -6.8335 2.00000
83 -6.7532 2.00000
84 -6.5662 2.00000
85 -6.3160 2.00000
86 -6.2648 2.00000
87 -6.0707 2.00003
88 -5.9696 2.00057
89 -5.7383 2.04278
90 -5.6337 2.06648
91 -5.5842 2.01004
92 -5.5404 1.88009
93 -0.9361 -0.00000
94 -0.6732 -0.00000
95 -0.5334 -0.00000
96 -0.4715 -0.00000
97 -0.2902 -0.00000
98 -0.2451 -0.00000
99 -0.1111 -0.00000
100 0.0068 0.00000
101 0.0722 0.00000
102 0.1769 0.00000
103 0.1845 0.00000
104 0.2388 0.00000
105 0.2826 0.00000
106 0.3088 0.00000
107 0.3286 0.00000
108 0.3801 0.00000
109 0.4289 0.00000
110 0.4662 0.00000
111 0.4951 0.00000
112 0.5351 0.00000
113 0.5537 0.00000
114 0.6179 0.00000
115 0.6376 0.00000
116 0.6440 0.00000
117 0.6798 0.00000
118 0.7000 0.00000
119 0.7506 0.00000
120 0.7835 0.00000
121 0.7967 0.00000
122 0.8289 0.00000
123 0.8473 0.00000
124 0.8678 0.00000
125 0.9101 0.00000
126 0.9338 0.00000
127 0.9440 0.00000
128 1.0137 0.00000
129 1.0372 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.183 13.541 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.541 18.005 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.319 -0.002 0.003 8.451 0.004 -0.005
-0.003 -0.004 -0.002 -4.315 -0.001 0.004 8.444 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.444
-0.001 -0.001 8.451 0.004 -0.005 -18.673 -0.008 0.010
0.011 0.014 0.004 8.444 0.002 -0.008 -18.659 -0.003
0.004 0.006 -0.005 0.002 8.444 0.010 -0.003 -18.660
total augmentation occupancy for first ion, spin component: 1
7.254 -3.073 0.020 -0.196 -0.118 0.003 -0.030 -0.018
-3.073 1.328 -0.015 0.158 0.087 -0.002 0.017 0.010
0.020 -0.015 1.588 -0.005 0.003 0.136 0.005 -0.006
-0.196 0.158 -0.005 1.597 -0.006 0.005 0.128 0.002
-0.118 0.087 0.003 -0.006 1.594 -0.006 0.001 0.128
0.003 -0.002 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.001 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3058.00655 5749.96253 6675.16853 1185.99318 1084.47870 -978.17508
Hartree 5113.06777 7785.82619 8920.33065 961.98818 921.48116 -935.21806
E(xc) -724.19610 -723.72275 -724.29101 0.65090 0.40270 0.03090
Local -10149.66786-15500.35490-17600.69236 -2105.27763 -1992.06375 1926.20344
n-local -63.15946 -63.65893 -65.90653 0.67529 0.41450 0.94830
augment 9.89765 9.37480 11.82086 -2.18277 -0.59871 -0.53636
Kinetic 2733.58710 2720.42229 2758.62569 -44.12982 -14.37855 -12.87675
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7016176 -9.3880256 -12.1814200 -2.2826632 -0.2639562 0.3763776
in kB -1.7270791 -1.6712535 -2.1685328 -0.4063590 -0.0469894 0.0670026
external PRESSURE = -1.8556218 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.974E+02 -.166E+02 0.115E+03 -.960E+02 0.164E+02 -.112E+03 -.146E+01 0.288E+00 -.347E+01 -.234E-01 -.581E-02 0.610E-02
-.190E+02 0.129E+03 -.818E+02 0.173E+02 -.126E+03 0.810E+02 0.172E+01 -.245E+01 0.772E+00 -.228E-01 0.141E-02 0.111E-01
-.318E+02 -.391E+01 0.487E+02 0.298E+02 0.593E+01 -.484E+02 0.205E+01 -.201E+01 -.282E+00 -.261E-01 -.129E-01 0.670E-02
-.730E+02 -.589E+01 0.127E+03 0.719E+02 0.443E+01 -.124E+03 0.114E+01 0.147E+01 -.323E+01 -.547E-02 -.192E-01 -.211E-02
0.647E+02 0.618E+02 -.752E+02 -.618E+02 -.621E+02 0.746E+02 -.281E+01 0.241E+00 0.553E+00 -.406E-02 -.143E-01 0.697E-02
0.114E+03 0.954E+02 0.774E+02 -.111E+03 -.952E+02 -.765E+02 -.294E+01 -.221E+00 -.830E+00 -.795E-02 -.571E-02 -.772E-02
0.177E+02 0.224E+02 -.446E+01 -.141E+02 -.224E+02 0.447E+01 -.358E+01 0.916E-01 -.542E-01 -.261E-01 -.701E-02 0.927E-02
0.230E+02 -.378E+02 0.593E+02 -.215E+02 0.338E+02 -.603E+02 -.158E+01 0.403E+01 0.100E+01 -.291E-01 -.636E-02 0.299E-02
0.179E+03 -.126E+03 -.131E+02 -.181E+03 0.128E+03 0.137E+02 0.225E+01 -.204E+01 -.586E+00 -.199E-01 -.249E-01 0.143E-01
0.947E+02 0.765E+02 -.135E+03 -.951E+02 -.774E+02 0.137E+03 0.388E+00 0.874E+00 -.222E+01 -.387E-02 0.166E-01 -.193E-01
0.659E+02 0.185E+03 -.167E+02 -.653E+02 -.187E+03 0.160E+02 -.547E+00 0.235E+01 0.681E+00 -.114E-01 0.231E-01 0.331E-01
-.176E+02 0.410E+02 0.534E+01 0.148E+02 -.437E+02 -.523E+01 0.289E+01 0.267E+01 -.127E+00 -.380E-02 -.204E-01 0.922E-02
0.838E+01 0.563E+02 0.802E+02 -.108E+02 -.542E+02 -.812E+02 0.239E+01 -.205E+01 0.954E+00 -.447E-02 -.727E-02 -.322E-02
-.236E+03 0.962E+01 -.188E+02 0.240E+03 -.956E+01 0.196E+02 -.357E+01 -.659E-01 -.921E+00 0.170E-01 -.265E-01 0.408E-01
-.187E+02 -.783E+02 -.133E+03 0.177E+02 0.787E+02 0.136E+03 0.866E+00 -.543E+00 -.243E+01 0.491E-01 0.113E-01 0.520E-01
-.131E+02 -.184E+03 0.185E+02 0.125E+02 0.185E+03 -.196E+02 0.635E+00 -.147E+01 0.840E+00 -.621E-02 0.144E-01 0.806E-01
0.118E+03 -.186E+03 -.280E+03 -.143E+03 0.185E+03 0.309E+03 0.251E+02 0.140E+01 -.286E+02 -.275E-01 -.203E-01 0.801E-02
0.152E+03 -.212E+01 0.460E+02 -.151E+03 -.778E+01 -.571E+02 -.112E+01 0.991E+01 0.110E+02 -.413E-01 -.181E-01 0.218E-01
0.490E+01 -.258E+03 -.167E+03 -.341E+02 0.250E+03 0.184E+03 0.292E+02 0.780E+01 -.178E+02 -.460E-01 -.102E-01 0.917E-02
0.979E+02 -.242E+03 0.245E+03 -.134E+03 0.255E+03 -.254E+03 0.357E+02 -.130E+02 0.878E+01 -.487E-01 -.550E-02 -.816E-02
-.246E+03 0.146E+03 -.252E+03 0.266E+03 -.129E+03 0.280E+03 -.203E+02 -.172E+02 -.285E+02 -.808E-02 -.138E-01 0.124E-01
-.107E+03 -.601E+02 0.224E+02 0.944E+02 0.714E+02 -.290E+02 0.129E+02 -.113E+02 0.668E+01 -.159E-02 -.532E-01 0.364E-01
-.101E+03 0.262E+03 -.138E+03 0.105E+03 -.237E+03 0.163E+03 -.444E+01 -.246E+02 -.251E+02 -.873E-02 -.489E-02 0.245E-02
-.208E+03 0.188E+03 0.207E+03 0.242E+03 -.198E+03 -.193E+03 -.334E+02 0.104E+02 -.143E+02 -.351E-02 -.228E-02 -.344E-02
0.134E+03 0.645E+02 -.548E+02 -.133E+03 -.660E+02 0.555E+02 -.303E+00 0.154E+01 -.643E+00 -.261E-01 0.110E-01 0.957E-02
0.108E+03 0.133E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.236E+01 0.152E+02 -.263E+01 -.115E-01 0.197E-01 0.270E-01
0.212E+03 -.302E+02 -.703E+02 -.212E+03 0.206E+02 0.796E+02 -.342E+00 0.961E+01 -.932E+01 0.225E-01 -.561E-02 -.542E-02
-.116E+03 -.102E+03 -.426E+02 0.117E+03 0.102E+03 0.427E+02 -.525E+00 -.818E+00 0.476E-01 0.314E-01 -.163E-01 0.994E-01
-.873E+02 -.134E+03 0.179E+03 0.796E+02 0.147E+03 -.179E+03 0.771E+01 -.133E+02 -.340E+00 0.226E-01 -.198E-01 0.153E-01
-.176E+03 -.953E+02 -.126E+03 0.166E+03 0.992E+02 0.137E+03 0.102E+02 -.390E+01 -.110E+02 0.160E-01 0.681E-02 0.449E-01
0.217E+02 0.433E+02 0.688E+02 -.217E+02 -.471E+02 -.723E+02 0.578E-01 0.384E+01 0.358E+01 -.570E-02 0.247E-03 0.670E-03
0.676E+02 -.532E+02 0.447E+02 -.713E+02 0.566E+02 -.463E+02 0.364E+01 -.346E+01 0.162E+01 -.394E-02 -.260E-02 0.940E-03
-.375E+02 -.847E+02 -.297E+02 0.433E+02 0.901E+02 0.282E+02 -.580E+01 -.538E+01 0.143E+01 -.530E-02 -.292E-02 0.244E-02
0.429E+01 0.728E+02 0.259E+02 -.477E+01 -.768E+02 -.294E+02 0.483E+00 0.404E+01 0.350E+01 -.588E-02 0.148E-02 0.374E-02
0.135E+02 0.445E+02 -.728E+02 -.154E+02 -.463E+02 0.776E+02 0.184E+01 0.180E+01 -.474E+01 -.436E-02 0.602E-03 0.166E-02
-.507E+02 0.162E+02 -.326E+02 0.559E+02 -.152E+02 0.332E+02 -.522E+01 -.101E+01 -.653E+00 -.632E-02 -.800E-03 0.357E-02
-.482E+02 -.357E+02 0.774E+01 0.528E+02 0.381E+02 -.770E+01 -.477E+01 -.240E+01 -.556E-01 -.845E-02 -.539E-02 0.292E-02
0.563E+01 0.313E+02 0.669E+02 -.588E+01 -.343E+02 -.712E+02 0.250E+00 0.307E+01 0.432E+01 -.606E-02 -.246E-02 0.501E-03
-.147E+01 0.297E+02 -.451E+02 0.139E+01 -.329E+02 0.494E+02 0.104E+00 0.324E+01 -.438E+01 -.507E-02 -.226E-02 0.114E-02
-.716E+02 -.907E+02 -.369E+02 0.781E+02 0.956E+02 0.384E+02 -.651E+01 -.490E+01 -.147E+01 -.650E-02 0.774E-03 0.283E-02
-.721E+02 -.459E+02 0.702E+02 0.794E+02 0.472E+02 -.738E+02 -.732E+01 -.127E+01 0.358E+01 -.879E-02 -.700E-04 -.305E-02
0.308E+02 -.469E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.309E+00 -.192E+01 -.241E+01 -.395E-02 -.835E-02 -.230E-02
0.529E+02 -.356E+02 0.374E+02 -.545E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.242E+01 -.165E-02 -.493E-02 0.577E-02
0.331E+02 0.507E+02 -.234E+02 -.339E+02 -.537E+02 0.237E+02 0.819E+00 0.299E+01 -.288E+00 0.191E-02 0.968E-02 -.283E-02
0.305E+01 -.320E+01 -.555E+02 -.159E+01 0.420E+01 0.581E+02 -.144E+01 -.991E+00 -.256E+01 -.483E-02 -.473E-03 -.745E-02
-.175E+02 0.499E+02 -.141E+02 0.204E+02 -.508E+02 0.149E+02 -.284E+01 0.909E+00 -.778E+00 -.674E-02 0.451E-02 0.237E-02
0.403E+02 0.566E+02 -.515E+01 -.423E+02 -.589E+02 0.577E+01 0.204E+01 0.225E+01 -.631E+00 0.934E-03 0.708E-02 0.306E-02
-.340E+02 -.105E+02 0.612E+02 0.397E+02 0.138E+02 -.642E+02 -.566E+01 -.330E+01 0.300E+01 0.229E-02 0.477E-02 -.179E-03
0.843E+02 0.143E+01 0.623E+02 -.903E+02 -.242E-01 -.660E+02 0.603E+01 -.140E+01 0.365E+01 -.769E-02 0.349E-02 -.154E-02
0.343E+02 -.776E+02 -.370E+02 -.344E+02 0.844E+02 0.397E+02 0.712E-01 -.674E+01 -.262E+01 0.237E-02 -.101E-01 -.455E-02
0.843E+02 0.425E+01 0.468E+02 -.892E+02 -.514E+01 -.520E+02 0.488E+01 0.892E+00 0.523E+01 0.881E-02 0.114E-02 0.576E-02
0.175E+02 -.343E+02 0.686E+02 -.202E+02 0.374E+02 -.717E+02 0.274E+01 -.306E+01 0.324E+01 -.202E-02 -.666E-02 -.236E-02
-.842E+02 -.471E+01 0.449E+02 0.893E+02 0.523E+01 -.464E+02 -.506E+01 -.528E+00 0.147E+01 -.170E-02 -.534E-02 -.103E-02
-.287E+02 0.102E+03 -.201E+02 0.281E+02 -.110E+03 0.182E+02 0.733E+00 0.776E+01 0.195E+01 -.142E-02 -.191E-02 0.185E-02
0.326E+02 -.107E+02 0.336E+02 -.353E+02 0.138E+02 -.372E+02 0.265E+01 -.316E+01 0.364E+01 -.140E-02 -.511E-02 0.256E-02
0.960E+01 -.908E+01 -.754E+02 -.995E+01 0.114E+02 0.802E+02 0.322E+00 -.239E+01 -.480E+01 -.111E-02 -.435E-02 0.187E-02
0.421E+02 0.648E+02 -.215E+02 -.445E+02 -.696E+02 0.218E+02 0.258E+01 0.470E+01 -.263E+00 0.162E-03 -.195E-02 0.149E-02
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.141E+01 0.519E+01 0.333E+00 -.298E-02 -.217E-02 -.128E-02
0.355E+02 -.646E+01 0.690E+02 -.369E+02 0.879E+01 -.735E+02 0.143E+01 -.233E+01 0.460E+01 -.338E-02 -.519E-03 -.525E-02
0.569E+02 0.533E+01 -.224E+02 -.599E+02 -.311E+01 0.263E+02 0.304E+01 -.221E+01 -.387E+01 -.166E-02 -.237E-02 -.140E-02
-.230E+02 0.128E+03 -.134E+02 0.239E+02 -.136E+03 0.133E+02 -.840E+00 0.825E+01 0.978E-01 -.120E-02 -.300E-02 0.107E-02
0.154E+02 0.306E+02 0.111E+03 -.185E+02 -.314E+02 -.119E+03 0.317E+01 0.801E+00 0.764E+01 -.135E-02 0.208E-03 -.351E-02
-.581E+02 0.208E+02 -.400E+02 0.595E+02 -.221E+02 0.426E+02 -.137E+01 0.126E+01 -.249E+01 0.309E-02 0.394E-03 0.682E-02
-.705E+02 0.145E+01 0.336E+02 0.725E+02 -.147E+01 -.360E+02 -.197E+01 0.119E-01 0.237E+01 0.818E-02 -.821E-02 0.725E-02
0.112E+02 -.523E+02 -.264E+02 -.128E+02 0.548E+02 0.267E+02 0.170E+01 -.254E+01 -.254E+00 0.850E-02 -.546E-03 0.106E-01
0.556E+00 0.133E+02 -.523E+02 -.159E+01 -.155E+02 0.542E+02 0.104E+01 0.219E+01 -.193E+01 0.742E-02 0.326E-02 0.706E-02
0.252E+02 -.370E+02 0.163E+01 -.282E+02 0.370E+02 -.141E+01 0.298E+01 0.419E-02 -.219E+00 -.928E-02 0.127E-02 0.118E-01
-.230E+02 -.653E+02 0.807E+00 0.240E+02 0.681E+02 -.279E+00 -.103E+01 -.287E+01 -.523E+00 0.466E-02 0.120E-01 0.138E-01
0.185E+02 0.314E+02 0.667E+02 -.219E+02 -.366E+02 -.699E+02 0.353E+01 0.529E+01 0.326E+01 -.123E-01 -.219E-01 -.143E-01
-.897E+02 -.258E+02 0.536E+02 0.962E+02 0.264E+02 -.561E+02 -.661E+01 -.620E+00 0.262E+01 0.286E-01 0.236E-02 -.109E-01
-.791E+02 0.416E+02 -.378E+02 0.837E+02 -.469E+02 0.398E+02 -.453E+01 0.528E+01 -.198E+01 -.590E-02 0.113E-01 0.157E-02
-.678E+02 -.731E+02 0.139E+02 0.715E+02 0.788E+02 -.167E+02 -.359E+01 -.560E+01 0.282E+01 -.307E-02 -.106E-01 0.121E-01
-----------------------------------------------------------------------------------------------
-.405E+02 0.228E+02 0.910E+02 -.156E-12 -.227E-12 0.174E-12 0.408E+02 -.225E+02 -.915E+02 -.322E+00 -.266E+00 0.565E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80903 10.61684 6.34813 -0.026763 0.058805 -0.023297
11.19437 8.42788 8.54603 -0.002517 0.010642 -0.008948
13.90319 10.38182 6.17624 0.024379 0.003339 -0.003270
17.45103 7.04229 4.62756 0.029784 -0.002435 0.041574
15.57310 7.79103 6.95906 0.046526 -0.051567 -0.055789
15.13674 5.05271 4.00580 0.003306 0.001225 -0.001298
10.24457 9.94889 8.01664 0.013416 0.021023 -0.037820
12.43900 11.51083 6.26923 -0.087965 0.061201 0.012707
7.08794 9.61847 8.35423 -0.016091 0.043487 -0.006479
5.41893 7.95946 10.20413 0.008253 -0.021438 0.022903
6.96599 6.64506 7.86587 0.004622 -0.021951 -0.000061
17.33832 7.68249 6.39940 0.091133 -0.040387 -0.006493
16.96394 5.26366 4.35795 0.017947 0.019675 -0.000006
19.28819 10.11199 6.88865 -0.094828 -0.026312 -0.047982
19.02288 12.29054 8.95238 -0.142685 -0.081350 -0.093127
18.10591 12.80828 6.11322 0.033108 -0.014852 -0.203212
10.34345 11.15354 9.14464 0.002026 0.007077 0.017534
8.65734 9.50789 7.89625 0.038013 -0.003366 -0.003722
12.50381 12.36279 7.71843 -0.042611 0.092802 -0.093339
12.44881 12.51808 4.94301 -0.024315 0.044538 0.072612
18.22997 6.71637 7.40605 0.077407 -0.014406 -0.107440
17.97377 9.20881 6.45943 0.044290 -0.051287 0.071643
17.41688 4.49197 5.77452 -0.010013 -0.004012 -0.000353
17.85395 4.52307 3.16047 0.004867 -0.024092 -0.005685
6.49880 8.04476 8.82589 -0.001070 -0.005658 0.000257
7.00253 6.89431 6.16236 -0.002827 0.010558 -0.000314
3.99337 8.92588 10.09701 0.000807 0.007859 -0.001594
18.82022 11.73357 7.29193 0.064968 -0.016310 0.191363
18.44151 12.41921 4.46745 -0.001398 -0.022679 -0.026966
20.60475 12.68716 9.49970 -0.050918 -0.003827 0.007151
10.80817 9.80498 5.59912 0.014440 0.049600 0.011073
10.04812 11.34667 6.01721 -0.060386 -0.036749 0.000417
11.05727 11.79639 8.94852 -0.004865 0.004576 0.003817
11.09438 7.60741 7.81919 -0.002154 0.000757 -0.002885
10.81478 8.06596 9.51359 -0.002771 0.005039 0.001854
12.26607 8.64621 8.67018 0.000932 -0.001547 -0.000396
14.88347 10.89089 6.18181 -0.134401 0.000640 -0.009841
13.84996 9.74136 5.27781 -0.010131 0.101069 0.098132
13.87165 9.73042 7.06153 0.019041 0.051561 -0.087637
13.27794 12.92913 7.86828 -0.020386 0.021886 0.026438
13.32402 12.65072 4.54304 -0.063199 0.063283 -0.038983
6.91459 10.53213 9.52443 -0.001991 -0.006859 -0.003652
6.32268 10.15064 7.18841 0.001015 -0.005931 0.003907
5.03187 6.52492 10.32740 0.002857 0.010691 0.001909
6.11014 8.44668 11.43234 0.007676 0.003874 -0.002566
8.34413 6.21079 8.23945 -0.007270 0.004105 -0.002662
5.97231 5.57627 8.17134 0.003064 0.006685 -0.005126
7.79616 7.37288 5.74305 -0.002516 -0.001836 -0.001718
6.14838 7.10715 5.65234 -0.002666 0.003570 -0.003942
3.98756 9.87808 10.45246 0.002844 0.008810 0.004009
3.31283 8.80629 9.35113 -0.007446 -0.003256 -0.006686
16.86223 7.68288 3.94623 0.023641 -0.005234 0.070583
18.50808 7.14728 4.32622 0.009992 -0.019228 -0.031728
18.12383 5.77614 7.14938 0.087644 -0.050051 0.047573
15.04951 8.41419 6.22861 -0.056753 -0.113626 0.050233
15.50418 8.28368 7.94147 -0.019711 -0.073347 -0.028780
15.05381 6.82235 7.00487 0.136124 -0.051135 0.061504
14.85950 3.98988 3.93718 0.001573 -0.005505 0.000256
14.85735 5.53468 3.05528 -0.005798 -0.001259 0.002708
14.52482 5.50853 4.79867 0.001908 -0.000732 0.001284
17.50473 3.52595 5.74009 0.003448 -0.010836 0.002953
17.45866 4.44378 2.27942 -0.003193 -0.004927 -0.012727
19.94949 9.53845 8.09691 0.008335 -0.005636 0.019011
20.23848 10.10589 5.73864 -0.000658 -0.008228 -0.008520
18.19349 13.52999 9.04612 0.016985 0.000614 0.004877
18.52739 11.22740 9.87314 0.020666 0.018721 -0.004697
16.61319 12.79285 6.22224 -0.023933 0.002338 0.012962
18.61489 14.18483 6.37798 0.000103 0.011624 0.019604
17.94636 11.65432 4.01142 0.047460 0.062172 0.046536
19.38998 12.49540 4.10117 -0.093668 -0.019046 0.044108
21.24403 11.94279 9.76193 0.061292 -0.064817 0.033221
21.11216 13.46567 9.09005 0.052006 0.081870 -0.026970
-----------------------------------------------------------------------------------
total drift: -0.013030 0.042447 -0.019224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2923216413 eV
energy without entropy= -383.3410072519 energy(sigma->0) = -383.30855018
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.493 0.013 2.176
2 0.672 1.504 0.017 2.193
3 0.674 1.511 0.017 2.202
4 0.671 1.491 0.013 2.175
5 0.674 1.515 0.017 2.207
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.674 0.967 0.320 1.961
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.668 0.961 0.335 1.964
13 0.672 0.959 0.318 1.949
14 0.674 0.965 0.271 1.909
15 0.678 0.980 0.237 1.895
16 0.679 0.980 0.240 1.899
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.947 0.010 4.201
20 1.247 2.939 0.011 4.197
21 1.246 2.944 0.011 4.201
22 1.236 2.969 0.005 4.210
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.188 0.006 3.170
26 0.963 2.238 0.014 3.215
27 0.962 2.237 0.014 3.212
28 0.974 2.199 0.006 3.178
29 0.961 2.238 0.014 3.213
30 0.964 2.237 0.014 3.215
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.160 0.002 0.000 0.162
38 0.161 0.002 0.000 0.163
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.164 0.002 0.000 0.166
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508499. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8021. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 232.412
User time (sec): 229.205
System time (sec): 3.207
Elapsed time (sec): 232.491
Maximum memory used (kb): 2868328.
Average memory used (kb): N/A
Minor page faults: 200879
Major page faults: 0
Voluntary context switches: 2613