iterations/neb0_image06_iter51_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 08:47:48
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
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 0.217 0.527 0.328- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.641 0.484- 53 1.10 52 1.10 12 1.86 13 1.86
5 0.556 0.583 0.504- 57 1.09 56 1.10 55 1.10 12 1.84
6 0.594 0.776 0.483- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.270 0.489 0.287- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.170 0.535 0.248- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.361 0.539 0.362- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.447 0.472 0.352- 45 1.49 44 1.50 25 1.74 27 1.76
11 0.376 0.421 0.488- 47 1.49 46 1.50 26 1.73 25 1.75
12 0.609 0.577 0.442- 22 1.65 21 1.65 5 1.84 4 1.86
13 0.642 0.727 0.438- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.635 0.422 0.433- 64 1.49 63 1.50 22 1.64 28 1.75
15 0.569 0.322 0.362- 66 1.49 65 1.50 30 1.73 28 1.74
16 0.564 0.367 0.558- 68 1.50 67 1.50 29 1.72 28 1.78
17 0.283 0.521 0.188- 33 0.98 7 1.66
18 0.310 0.511 0.358- 7 1.65 9 1.65
19 0.195 0.562 0.154- 40 0.97 8 1.67
20 0.135 0.595 0.276- 41 0.97 8 1.66
21 0.599 0.585 0.334- 54 0.98 12 1.65
22 0.627 0.501 0.460- 14 1.64 12 1.65
23 0.638 0.715 0.328- 61 0.97 13 1.67
24 0.689 0.770 0.454- 62 0.97 13 1.67
25 0.395 0.474 0.403- 10 1.74 9 1.75 11 1.75
26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73
27 0.458 0.558 0.341- 50 1.02 51 1.05 10 1.76
28 0.589 0.371 0.450- 15 1.74 14 1.75 16 1.78
29 0.600 0.386 0.644- 70 1.00 69 1.00 16 1.72
30 0.604 0.259 0.324- 71 1.02 72 1.03 15 1.73
31 0.205 0.498 0.387- 1 1.10
32 0.225 0.577 0.352- 1 1.11
33 0.258 0.543 0.158- 17 0.98
34 0.264 0.373 0.346- 2 1.10
35 0.301 0.377 0.254- 2 1.10
36 0.242 0.379 0.236- 2 1.10
37 0.112 0.462 0.180- 3 1.10
38 0.123 0.438 0.292- 3 1.10
39 0.161 0.415 0.206- 3 1.10
40 0.176 0.584 0.110- 19 0.97
41 0.106 0.583 0.302- 20 0.97
42 0.378 0.559 0.273- 9 1.48
43 0.361 0.598 0.425- 9 1.49
44 0.475 0.429 0.410- 10 1.50
45 0.451 0.446 0.259- 10 1.49
46 0.344 0.371 0.449- 11 1.50
47 0.416 0.388 0.527- 11 1.49
48 0.316 0.476 0.562- 26 1.02
49 0.363 0.490 0.617- 26 1.02
50 0.490 0.565 0.317- 27 1.02
51 0.456 0.581 0.404- 27 1.05
52 0.641 0.641 0.556- 4 1.10
53 0.683 0.625 0.473- 4 1.10
54 0.612 0.625 0.306- 21 0.98
55 0.557 0.580 0.577- 5 1.10
56 0.541 0.536 0.477- 5 1.10
57 0.537 0.626 0.483- 5 1.09
58 0.593 0.827 0.454- 6 1.10
59 0.596 0.782 0.556- 6 1.10
60 0.561 0.752 0.468- 6 1.10
61 0.645 0.752 0.290- 23 0.97
62 0.689 0.804 0.500- 24 0.97
63 0.646 0.417 0.335- 14 1.50
64 0.674 0.402 0.487- 14 1.49
65 0.528 0.289 0.395- 15 1.50
66 0.561 0.364 0.283- 15 1.49
67 0.527 0.416 0.566- 16 1.50
68 0.547 0.297 0.569- 16 1.50
69 0.606 0.434 0.659- 29 1.00
70 0.626 0.357 0.657- 29 1.00
71 0.629 0.270 0.280- 30 1.02
72 0.614 0.220 0.365- 30 1.03
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)
0.216653320 0.526582300 0.328167460
0.268834470 0.396062700 0.280528850
0.138569400 0.455295780 0.229695150
0.648721120 0.640806460 0.484119490
0.555959790 0.582639110 0.503941610
0.593578330 0.776111490 0.483200080
0.270478300 0.489403000 0.286612210
0.170040080 0.534985000 0.247555150
0.361434710 0.539162560 0.362395250
0.446637950 0.472205320 0.351583220
0.376006710 0.421107320 0.487818390
0.608788310 0.577212510 0.441703500
0.642104630 0.726668950 0.438234970
0.634943240 0.422371620 0.433065570
0.569444020 0.321658400 0.362429180
0.564375370 0.367123400 0.558227630
0.282976170 0.520811970 0.187605780
0.309596380 0.511439100 0.357983620
0.194576660 0.561841570 0.153962400
0.134566220 0.595412570 0.275732640
0.598846160 0.585478290 0.334368110
0.626909910 0.500824050 0.460216950
0.637984750 0.714923860 0.328040900
0.689096740 0.770052060 0.453734650
0.394606300 0.474049290 0.402514630
0.347015350 0.459115110 0.573769000
0.458411420 0.558179680 0.341466200
0.588839250 0.370559020 0.449918590
0.600223780 0.386192100 0.643932020
0.603884910 0.258693800 0.323965870
0.205255360 0.498093080 0.386932320
0.224861410 0.577382090 0.352096100
0.257866490 0.542739950 0.157758770
0.263563950 0.372925630 0.346181190
0.300512930 0.376947930 0.253719910
0.242044190 0.379376720 0.235652290
0.112010960 0.461741490 0.179844450
0.122951470 0.437971660 0.292001550
0.160661800 0.415061470 0.206288240
0.175836240 0.584270760 0.110439840
0.106161390 0.582592840 0.301659080
0.377664880 0.558780810 0.272890460
0.361293230 0.597586700 0.424539360
0.475256150 0.429012280 0.410327450
0.450508780 0.446069200 0.259118570
0.344408550 0.370984800 0.448626830
0.415971780 0.387503670 0.526658110
0.315569840 0.476097450 0.562183960
0.362877950 0.490316460 0.617148470
0.489749380 0.564789330 0.317230390
0.455610820 0.581396830 0.403861950
0.641467390 0.641395840 0.556293810
0.683483280 0.624849280 0.473399790
0.612298250 0.624569960 0.306009330
0.557072210 0.579981040 0.577388450
0.541474390 0.536454520 0.477328930
0.536676120 0.626184670 0.483223740
0.592722800 0.826749620 0.453941220
0.595705420 0.781959610 0.556224770
0.561239470 0.752438520 0.468498920
0.644842400 0.752436870 0.289514560
0.689022730 0.803697920 0.500003190
0.645713380 0.417446510 0.335364010
0.673974740 0.401782860 0.487435570
0.527575870 0.289379320 0.395216980
0.561233220 0.364455870 0.282732070
0.527033280 0.416390550 0.565720590
0.547038720 0.297469470 0.568922370
0.605633540 0.434018440 0.659254560
0.626412390 0.357299780 0.657465630
0.628742750 0.269628460 0.279616160
0.613574280 0.220104370 0.364604870
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)
0.21665332 0.52658230 0.32816746
0.26883447 0.39606270 0.28052885
0.13856940 0.45529578 0.22969515
0.64872112 0.64080646 0.48411949
0.55595979 0.58263911 0.50394161
0.59357833 0.77611149 0.48320008
0.27047830 0.48940300 0.28661221
0.17004008 0.53498500 0.24755515
0.36143471 0.53916256 0.36239525
0.44663795 0.47220532 0.35158322
0.37600671 0.42110732 0.48781839
0.60878831 0.57721251 0.44170350
0.64210463 0.72666895 0.43823497
0.63494324 0.42237162 0.43306557
0.56944402 0.32165840 0.36242918
0.56437537 0.36712340 0.55822763
0.28297617 0.52081197 0.18760578
0.30959638 0.51143910 0.35798362
0.19457666 0.56184157 0.15396240
0.13456622 0.59541257 0.27573264
0.59884616 0.58547829 0.33436811
0.62690991 0.50082405 0.46021695
0.63798475 0.71492386 0.32804090
0.68909674 0.77005206 0.45373465
0.39460630 0.47404929 0.40251463
0.34701535 0.45911511 0.57376900
0.45841142 0.55817968 0.34146620
0.58883925 0.37055902 0.44991859
0.60022378 0.38619210 0.64393202
0.60388491 0.25869380 0.32396587
0.20525536 0.49809308 0.38693232
0.22486141 0.57738209 0.35209610
0.25786649 0.54273995 0.15775877
0.26356395 0.37292563 0.34618119
0.30051293 0.37694793 0.25371991
0.24204419 0.37937672 0.23565229
0.11201096 0.46174149 0.17984445
0.12295147 0.43797166 0.29200155
0.16066180 0.41506147 0.20628824
0.17583624 0.58427076 0.11043984
0.10616139 0.58259284 0.30165908
0.37766488 0.55878081 0.27289046
0.36129323 0.59758670 0.42453936
0.47525615 0.42901228 0.41032745
0.45050878 0.44606920 0.25911857
0.34440855 0.37098480 0.44862683
0.41597178 0.38750367 0.52665811
0.31556984 0.47609745 0.56218396
0.36287795 0.49031646 0.61714847
0.48974938 0.56478933 0.31723039
0.45561082 0.58139683 0.40386195
0.64146739 0.64139584 0.55629381
0.68348328 0.62484928 0.47339979
0.61229825 0.62456996 0.30600933
0.55707221 0.57998104 0.57738845
0.54147439 0.53645452 0.47732893
0.53667612 0.62618467 0.48322374
0.59272280 0.82674962 0.45394122
0.59570542 0.78195961 0.55622477
0.56123947 0.75243852 0.46849892
0.64484240 0.75243687 0.28951456
0.68902273 0.80369792 0.50000319
0.64571338 0.41744651 0.33536401
0.67397474 0.40178286 0.48743557
0.52757587 0.28937932 0.39521698
0.56123322 0.36445587 0.28273207
0.52703328 0.41639055 0.56572059
0.54703872 0.29746947 0.56892237
0.60563354 0.43401844 0.65925456
0.62641239 0.35729978 0.65746563
0.62874275 0.26962846 0.27961616
0.61357428 0.22010437 0.36460487
position of ions in cartesian coordinates (Angst):
6.49959960 10.53164600 4.92251190
8.06503410 7.92125400 4.20793275
4.15708200 9.10591560 3.44542725
19.46163360 12.81612920 7.26179235
16.67879370 11.65278220 7.55912415
17.80734990 15.52222980 7.24800120
8.11434900 9.78806000 4.29918315
5.10120240 10.69970000 3.71332725
10.84304130 10.78325120 5.43592875
13.39913850 9.44410640 5.27374830
11.28020130 8.42214640 7.31727585
18.26364930 11.54425020 6.62555250
19.26313890 14.53337900 6.57352455
19.04829720 8.44743240 6.49598355
17.08332060 6.43316800 5.43643770
16.93126110 7.34246800 8.37341445
8.48928510 10.41623940 2.81408670
9.28789140 10.22878200 5.36975430
5.83729980 11.23683140 2.30943600
4.03698660 11.90825140 4.13598960
17.96538480 11.70956580 5.01552165
18.80729730 10.01648100 6.90325425
19.13954250 14.29847720 4.92061350
20.67290220 15.40104120 6.80601975
11.83818900 9.48098580 6.03771945
10.41046050 9.18230220 8.60653500
13.75234260 11.16359360 5.12199300
17.66517750 7.41118040 6.74877885
18.00671340 7.72384200 9.65898030
18.11654730 5.17387600 4.85948805
6.15766080 9.96186160 5.80398480
6.74584230 11.54764180 5.28144150
7.73599470 10.85479900 2.36638155
7.90691850 7.45851260 5.19271785
9.01538790 7.53895860 3.80579865
7.26132570 7.58753440 3.53478435
3.36032880 9.23482980 2.69766675
3.68854410 8.75943320 4.38002325
4.81985400 8.30122940 3.09432360
5.27508720 11.68541520 1.65659760
3.18484170 11.65185680 4.52488620
11.32994640 11.17561620 4.09335690
10.83879690 11.95173400 6.36809040
14.25768450 8.58024560 6.15491175
13.51526340 8.92138400 3.88677855
10.33225650 7.41969600 6.72940245
12.47915340 7.75007340 7.89987165
9.46709520 9.52194900 8.43275940
10.88633850 9.80632920 9.25722705
14.69248140 11.29578660 4.75845585
13.66832460 11.62793660 6.05792925
19.24402170 12.82791680 8.34440715
20.50449840 12.49698560 7.10099685
18.36894750 12.49139920 4.59013995
16.71216630 11.59962080 8.66082675
16.24423170 10.72909040 7.15993395
16.10028360 12.52369340 7.24835610
17.78168400 16.53499240 6.80911830
17.87116260 15.63919220 8.34337155
16.83718410 15.04877040 7.02748380
19.34527200 15.04873740 4.34271840
20.67068190 16.07395840 7.50004785
19.37140140 8.34893020 5.03046015
20.21924220 8.03565720 7.31153355
15.82727610 5.78758640 5.92825470
16.83699660 7.28911740 4.24098105
15.81099840 8.32781100 8.48580885
16.41116160 5.94938940 8.53383555
18.16900620 8.68036880 9.88881840
18.79237170 7.14599560 9.86198445
18.86228250 5.39256920 4.19424240
18.40722840 4.40208740 5.46907305
--------------------------------------------------------------------------------------------------------
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 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2397
Maximum index for augmentation-charges 1429 (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 : 330
total energy-change (2. order) : 0.1448410E+04 (-0.4423339E+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 = 14806.43475484
-Hartree energ DENC = -20322.68934860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09651663
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03617771
eigenvalues EBANDS = -1105.31836716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.40968562 eV
energy without entropy = 1448.37350791 energy(sigma->0) = 1448.39762638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218023E+04 (-0.1141640E+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 = 14806.43475484
-Hartree energ DENC = -20322.68934860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09651663
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05940933
eigenvalues EBANDS = -2323.36508929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.38619511 eV
energy without entropy = 230.32678577 energy(sigma->0) = 230.36639199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5982275E+03 (-0.5949290E+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 = 14806.43475484
-Hartree energ DENC = -20322.68934860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09651663
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02128282
eigenvalues EBANDS = -2921.55442087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.84126299 eV
energy without entropy = -367.86254581 energy(sigma->0) = -367.84835726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6526019E+02 (-0.6503036E+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 = 14806.43475484
-Hartree energ DENC = -20322.68934860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09651663
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03214759
eigenvalues EBANDS = -2986.82548004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.10145739 eV
energy without entropy = -433.13360498 energy(sigma->0) = -433.11217325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1430491E+01 (-0.1427441E+01)
number of electron 184.0000053 magnetization
augmentation part 8.2869752 magnetization
Broyden mixing:
rms(total) = 0.42686E+01 rms(broyden)= 0.42662E+01
rms(prec ) = 0.44288E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -20322.68934860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09651663
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03277969
eigenvalues EBANDS = -2988.25660314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.53194839 eV
energy without entropy = -434.56472808 energy(sigma->0) = -434.54287496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593127E+02 (-0.1501801E+02)
number of electron 184.0000046 magnetization
augmentation part 6.3772045 magnetization
Broyden mixing:
rms(total) = 0.20836E+01 rms(broyden)= 0.20828E+01
rms(prec ) = 0.21216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -20751.40001998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39510771
PAW double counting = 10133.15631165 -9987.67296603
entropy T*S EENTRO = 0.02572455
eigenvalues EBANDS = -2533.78129209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.60067375 eV
energy without entropy = -388.62639830 energy(sigma->0) = -388.60924860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3461654E+01 (-0.1262630E+01)
number of electron 184.0000047 magnetization
augmentation part 6.0930534 magnetization
Broyden mixing:
rms(total) = 0.10428E+01 rms(broyden)= 0.10426E+01
rms(prec ) = 0.10681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870 1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -20892.82095911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51551292
PAW double counting = 15025.27959239 -14880.50076398
entropy T*S EENTRO = 0.03145413
eigenvalues EBANDS = -2396.32031697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.13902019 eV
energy without entropy = -385.17047432 energy(sigma->0) = -385.14950490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1436063E+01 (-0.2692204E+00)
number of electron 184.0000047 magnetization
augmentation part 6.1847857 magnetization
Broyden mixing:
rms(total) = 0.42933E+00 rms(broyden)= 0.42928E+00
rms(prec ) = 0.44804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.2684 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -20966.95268667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53141085
PAW double counting = 17267.88080014 -17123.32065648
entropy T*S EENTRO = 0.01205094
eigenvalues EBANDS = -2324.53033645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70295723 eV
energy without entropy = -383.71500817 energy(sigma->0) = -383.70697421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5747592E+00 (-0.6259690E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1588758 magnetization
Broyden mixing:
rms(total) = 0.98525E-01 rms(broyden)= 0.98459E-01
rms(prec ) = 0.11990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
2.2793 1.0329 1.0329 1.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21049.97588143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65727266
PAW double counting = 18943.72769783 -18799.46490156
entropy T*S EENTRO = 0.02501425
eigenvalues EBANDS = -2244.77386019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12819801 eV
energy without entropy = -383.15321226 energy(sigma->0) = -383.13653609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6526088E-01 (-0.2255956E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1465806 magnetization
Broyden mixing:
rms(total) = 0.95980E-01 rms(broyden)= 0.95837E-01
rms(prec ) = 0.11139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
2.2959 1.1961 0.8801 0.8801 0.8195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21073.87868532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26260805
PAW double counting = 19016.65687520 -18872.35259507
entropy T*S EENTRO = 0.03704178
eigenvalues EBANDS = -2221.46464222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06293713 eV
energy without entropy = -383.09997892 energy(sigma->0) = -383.07528439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9590659E-02 (-0.2408681E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1447078 magnetization
Broyden mixing:
rms(total) = 0.71496E-01 rms(broyden)= 0.71310E-01
rms(prec ) = 0.89137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
2.1846 1.6366 1.1083 1.1083 0.8106 0.4631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21079.64923422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37140713
PAW double counting = 19028.97518467 -18884.65136326
entropy T*S EENTRO = 0.03349061
eigenvalues EBANDS = -2215.80929183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05334647 eV
energy without entropy = -383.08683708 energy(sigma->0) = -383.06451001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3586383E-01 (-0.4708321E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1465398 magnetization
Broyden mixing:
rms(total) = 0.35820E-01 rms(broyden)= 0.35740E-01
rms(prec ) = 0.51645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
2.4437 2.4437 1.0835 1.0835 0.9101 0.9101 0.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21097.43786556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64091071
PAW double counting = 19014.72744567 -18870.33894346
entropy T*S EENTRO = 0.04388096
eigenvalues EBANDS = -2198.32937141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01748264 eV
energy without entropy = -383.06136360 energy(sigma->0) = -383.03210963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1469841E-01 (-0.3162832E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1450994 magnetization
Broyden mixing:
rms(total) = 0.53401E-01 rms(broyden)= 0.53320E-01
rms(prec ) = 0.62356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
2.5136 2.5136 1.0776 1.0776 0.9000 0.9000 0.3879 0.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21120.95148422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03541948
PAW double counting = 19009.24935327 -18864.81111114
entropy T*S EENTRO = 0.04884454
eigenvalues EBANDS = -2175.25026660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00278423 eV
energy without entropy = -383.05162878 energy(sigma->0) = -383.01906575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3178796E-02 (-0.1103205E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1425211 magnetization
Broyden mixing:
rms(total) = 0.32972E-01 rms(broyden)= 0.32942E-01
rms(prec ) = 0.41726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
2.6376 2.6376 1.0503 1.0503 1.0108 1.0108 0.5709 0.5709 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21124.73744411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08702213
PAW double counting = 19005.76421305 -18861.32116065
entropy T*S EENTRO = 0.04789032
eigenvalues EBANDS = -2171.51658662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99960544 eV
energy without entropy = -383.04749575 energy(sigma->0) = -383.01556888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3197639E-02 (-0.1316290E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1405719 magnetization
Broyden mixing:
rms(total) = 0.18717E-01 rms(broyden)= 0.18587E-01
rms(prec ) = 0.25965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
3.1128 2.5641 1.1769 1.1769 1.0870 1.0870 0.9664 0.5291 0.5291 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21134.37000089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19858629
PAW double counting = 18993.51058810 -18849.05652574
entropy T*S EENTRO = 0.04629511
eigenvalues EBANDS = -2162.00820637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00280308 eV
energy without entropy = -383.04909818 energy(sigma->0) = -383.01823478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7724688E-02 (-0.4956680E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1397104 magnetization
Broyden mixing:
rms(total) = 0.11385E-01 rms(broyden)= 0.11379E-01
rms(prec ) = 0.16786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
3.5648 2.5224 1.4474 1.4474 0.9477 0.9477 0.9663 0.9663 0.5506 0.5506
0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21143.89246573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28602121
PAW double counting = 18974.76472732 -18830.30268053
entropy T*S EENTRO = 0.04713459
eigenvalues EBANDS = -2152.58972506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01052776 eV
energy without entropy = -383.05766236 energy(sigma->0) = -383.02623929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1060913E-01 (-0.5420100E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1387061 magnetization
Broyden mixing:
rms(total) = 0.18730E-01 rms(broyden)= 0.18704E-01
rms(prec ) = 0.21915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
4.2231 2.4118 2.1270 1.1335 1.1335 1.0984 1.0984 0.9166 0.9166 0.5173
0.5173 0.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21151.92640134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34125952
PAW double counting = 18963.25676690 -18818.79231930
entropy T*S EENTRO = 0.04746731
eigenvalues EBANDS = -2144.62437042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02113689 eV
energy without entropy = -383.06860420 energy(sigma->0) = -383.03695933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8325183E-02 (-0.4453986E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1391085 magnetization
Broyden mixing:
rms(total) = 0.62446E-02 rms(broyden)= 0.62004E-02
rms(prec ) = 0.82664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
4.8109 2.3889 2.3889 1.2207 1.2207 1.0712 1.0712 0.8810 0.8478 0.8478
0.5185 0.5185 0.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21157.76718749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37451315
PAW double counting = 18960.35445192 -18815.88881488
entropy T*S EENTRO = 0.04956392
eigenvalues EBANDS = -2138.82844914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02946208 eV
energy without entropy = -383.07902600 energy(sigma->0) = -383.04598338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5977846E-02 (-0.1008887E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1391601 magnetization
Broyden mixing:
rms(total) = 0.68761E-02 rms(broyden)= 0.68662E-02
rms(prec ) = 0.83251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
4.8552 2.3746 2.3746 1.2339 1.2339 1.0607 1.0607 0.8263 0.8263 0.7955
0.7955 0.5179 0.5179 0.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21160.19006896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37947414
PAW double counting = 18960.23844039 -18815.77159153
entropy T*S EENTRO = 0.05103748
eigenvalues EBANDS = -2136.41919188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03543992 eV
energy without entropy = -383.08647741 energy(sigma->0) = -383.05245242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1723420E-02 (-0.2192440E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1391280 magnetization
Broyden mixing:
rms(total) = 0.73819E-02 rms(broyden)= 0.73779E-02
rms(prec ) = 0.88065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
4.8537 2.3807 2.3807 1.2188 1.2188 1.0601 1.0601 0.7793 0.7793 0.7967
0.7967 0.5166 0.5166 0.3849 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21160.49648883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37833330
PAW double counting = 18961.43149611 -18816.96432204
entropy T*S EENTRO = 0.05172084
eigenvalues EBANDS = -2136.11436316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03716334 eV
energy without entropy = -383.08888419 energy(sigma->0) = -383.05440362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3370089E-03 (-0.3691057E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1390892 magnetization
Broyden mixing:
rms(total) = 0.74494E-02 rms(broyden)= 0.74488E-02
rms(prec ) = 0.88814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
4.8574 2.3799 2.3799 1.2122 1.2122 1.0626 1.0626 0.7727 0.7727 0.7881
0.7881 0.5192 0.5192 0.3851 0.3215 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21160.53199468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37812740
PAW double counting = 18962.15265997 -18817.68568952
entropy T*S EENTRO = 0.05189881
eigenvalues EBANDS = -2136.07896276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03750035 eV
energy without entropy = -383.08939916 energy(sigma->0) = -383.05479995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.4125450E-05 (-0.3933465E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1390892 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14806.43475484
-Hartree energ DENC = -21160.53186852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37814785
PAW double counting = 18962.22214176 -18817.75518509
entropy T*S EENTRO = 0.05187826
eigenvalues EBANDS = -2136.07907092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03749623 eV
energy without entropy = -383.08937449 energy(sigma->0) = -383.05478898
--------------------------------------------------------------------------------------------------------
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 -57.5120 2 -57.3769 3 -57.9403 4 -57.6816 5 -57.5237
6 -58.0925 7 -92.9924 8 -93.4585 9 -92.9839 10 -92.8074
11 -92.8232 12 -93.1496 13 -93.6440 14 -93.2061 15 -92.8278
16 -92.9352 17 -79.3106 18 -79.6221 19 -80.4035 20 -80.2084
21 -79.6919 22 -79.8741 23 -80.5350 24 -80.2679 25 -71.9921
26 -72.2910 27 -72.1477 28 -72.0243 29 -72.2892 30 -72.3880
31 -41.6489 32 -41.5490 33 -43.3690 34 -41.1780 35 -41.1353
36 -41.2396 37 -41.7471 38 -41.7826 39 -41.7102 40 -44.7156
41 -44.6356 42 -39.6540 43 -39.7912 44 -39.7204 45 -39.8788
46 -39.6511 47 -39.8417 48 -42.9576 49 -42.9618 50 -42.8100
51 -42.5935 52 -41.8532 53 -41.7372 54 -43.7609 55 -41.4369
56 -41.4747 57 -41.5246 58 -41.8353 59 -41.8620 60 -41.8029
61 -44.8704 62 -44.7448 63 -39.8948 64 -39.9334 65 -39.8329
66 -39.8150 67 -39.8414 68 -39.8954 69 -43.2842 70 -43.3001
71 -43.0148 72 -43.0112
E-fermi : -5.2542 XC(G=0): -1.1681 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0838 2.00000
2 -24.9752 2.00000
3 -24.5228 2.00000
4 -24.4140 2.00000
5 -24.3078 2.00000
6 -23.9963 2.00000
7 -23.7734 2.00000
8 -23.4685 2.00000
9 -20.6609 2.00000
10 -20.5624 2.00000
11 -20.4487 2.00000
12 -20.3253 2.00000
13 -19.6114 2.00000
14 -19.5073 2.00000
15 -17.3564 2.00000
16 -17.1958 2.00000
17 -16.9041 2.00000
18 -16.6609 2.00000
19 -16.4524 2.00000
20 -16.2319 2.00000
21 -13.7696 2.00000
22 -13.5526 2.00000
23 -13.4380 2.00000
24 -13.1762 2.00000
25 -12.8407 2.00000
26 -12.8166 2.00000
27 -12.5786 2.00000
28 -12.4690 2.00000
29 -12.3664 2.00000
30 -12.0445 2.00000
31 -11.8474 2.00000
32 -11.6801 2.00000
33 -11.5195 2.00000
34 -11.4084 2.00000
35 -11.3291 2.00000
36 -11.1846 2.00000
37 -10.6020 2.00000
38 -10.4844 2.00000
39 -10.3452 2.00000
40 -10.1492 2.00000
41 -10.0806 2.00000
42 -9.8973 2.00000
43 -9.8831 2.00000
44 -9.7672 2.00000
45 -9.7555 2.00000
46 -9.6594 2.00000
47 -9.5643 2.00000
48 -9.5382 2.00000
49 -9.5076 2.00000
50 -9.3678 2.00000
51 -9.2870 2.00000
52 -9.2057 2.00000
53 -9.1098 2.00000
54 -9.0634 2.00000
55 -9.0287 2.00000
56 -8.8921 2.00000
57 -8.8629 2.00000
58 -8.7086 2.00000
59 -8.6422 2.00000
60 -8.6113 2.00000
61 -8.5262 2.00000
62 -8.3802 2.00000
63 -8.2404 2.00000
64 -8.1520 2.00000
65 -8.1472 2.00000
66 -8.0383 2.00000
67 -7.9143 2.00000
68 -7.9028 2.00000
69 -7.8600 2.00000
70 -7.7583 2.00000
71 -7.5495 2.00000
72 -7.5390 2.00000
73 -7.4810 2.00000
74 -7.3412 2.00000
75 -7.2644 2.00000
76 -7.1662 2.00000
77 -7.1154 2.00000
78 -6.9719 2.00000
79 -6.9641 2.00000
80 -6.8405 2.00000
81 -6.8187 2.00000
82 -6.6849 2.00000
83 -6.6688 2.00000
84 -6.4939 2.00000
85 -6.1635 2.00000
86 -6.0557 2.00000
87 -5.8803 2.00009
88 -5.7917 2.00096
89 -5.5286 2.06548
90 -5.5003 2.07091
91 -5.4105 1.97039
92 -5.3867 1.89217
93 -0.8277 -0.00000
94 -0.7071 -0.00000
95 -0.4030 -0.00000
96 -0.3345 -0.00000
97 -0.2274 -0.00000
98 -0.0852 -0.00000
99 -0.0524 -0.00000
100 0.0062 -0.00000
101 0.1223 0.00000
102 0.1592 0.00000
103 0.1804 0.00000
104 0.2867 0.00000
105 0.3171 0.00000
106 0.3556 0.00000
107 0.3749 0.00000
108 0.4090 0.00000
109 0.4865 0.00000
110 0.4997 0.00000
111 0.5366 0.00000
112 0.5532 0.00000
113 0.5964 0.00000
114 0.6466 0.00000
115 0.6577 0.00000
116 0.6838 0.00000
117 0.7211 0.00000
118 0.7378 0.00000
119 0.7756 0.00000
120 0.7764 0.00000
121 0.8093 0.00000
122 0.8226 0.00000
123 0.8687 0.00000
124 0.8926 0.00000
125 0.9103 0.00000
126 0.9568 0.00000
127 0.9999 0.00000
128 1.0160 0.00000
129 1.0551 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.992 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.434 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.427
-0.004 -0.005 8.438 -0.003 0.005 -18.647 0.005 -0.010
-0.010 -0.014 -0.003 8.434 -0.002 0.005 -18.638 0.003
0.003 0.004 0.005 -0.002 8.427 -0.010 0.003 -18.624
total augmentation occupancy for first ion, spin component: 1
7.267 -3.082 0.100 0.199 -0.034 0.015 0.031 -0.006
-3.082 1.334 -0.075 -0.158 0.033 -0.008 -0.017 0.003
0.100 -0.075 1.589 -0.001 -0.006 0.137 -0.003 0.006
0.199 -0.158 -0.001 1.588 0.005 -0.003 0.131 -0.001
-0.034 0.033 -0.006 0.005 1.607 0.006 -0.001 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.001 -0.000 0.011 -0.000
-0.006 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010
------------------------ 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 4790.29185 4329.55572 5686.57467 624.52181 -483.15467 1228.77139
Hartree 6772.91569 6448.61753 7943.29596 560.48889 -416.63445 1204.71588
E(xc) -723.86403 -724.26412 -724.16597 0.13232 -0.30790 -0.20242
Local -13548.97804-12767.38703-15603.20016 -1185.01611 880.50636 -2438.70358
n-local -66.09745 -61.86652 -62.64437 -1.15660 0.86437 -1.44176
augment 10.84349 10.17244 9.90542 -0.18676 1.36378 0.00018
Kinetic 2746.07395 2742.20660 2724.68197 2.26389 17.19010 8.76092
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0518006 -10.2026213 -12.7897387 1.0474448 -0.1724030 1.9006139
in kB -1.0773397 -1.8162676 -2.2768255 0.1864658 -0.0306911 0.3383467
external PRESSURE = -1.7234776 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.310E+02 -.106E+03 -.101E+03 0.296E+02 0.103E+03 -.107E+01 0.134E+01 0.332E+01 0.315E-02 0.934E-04 0.322E-02
0.608E+02 0.184E+03 0.264E+02 -.604E+02 -.181E+03 -.260E+02 -.352E+00 -.301E+01 -.331E+00 0.441E-02 -.164E-02 -.316E-02
0.156E+03 0.112E+03 0.260E+02 -.155E+03 -.110E+03 -.258E+02 -.177E+01 -.258E+01 -.224E+00 -.625E-02 -.472E-02 -.957E-03
-.150E+03 -.300E+02 -.975E+02 0.148E+03 0.301E+02 0.948E+02 0.181E+01 -.803E-01 0.270E+01 -.130E-02 0.198E-01 -.666E-02
0.715E+02 -.655E+02 -.119E+03 -.687E+02 0.661E+02 0.118E+03 -.283E+01 -.823E+00 0.365E+00 -.181E-01 0.211E-01 -.246E-01
0.529E+02 -.150E+03 -.604E+02 -.508E+02 0.148E+03 0.591E+02 -.205E+01 0.170E+01 0.125E+01 -.946E-02 0.209E-01 0.370E-02
0.880E+02 0.565E+02 0.536E+00 -.902E+02 -.581E+02 -.176E+01 0.206E+01 0.165E+01 0.116E+01 0.636E-02 0.480E-03 -.216E-02
0.120E+03 0.238E+02 -.192E+02 -.120E+03 -.266E+02 0.211E+02 0.210E-01 0.277E+01 -.182E+01 0.817E-03 0.931E-03 0.166E-02
-.113E+02 -.160E+03 0.189E+02 0.127E+02 0.162E+03 -.210E+02 -.174E+01 -.200E+01 0.196E+01 0.305E-03 0.111E-01 -.862E-02
-.580E+02 0.103E+03 0.795E+02 0.592E+02 -.103E+03 -.794E+02 -.117E+01 0.257E+00 0.233E+00 0.915E-02 0.903E-02 -.156E-01
0.182E+02 0.163E+03 -.835E+02 -.184E+02 -.165E+03 0.845E+02 0.647E-01 0.208E+01 -.101E+01 -.627E-02 -.395E-02 -.691E-02
-.601E+02 -.514E+02 -.463E+02 0.581E+02 0.548E+02 0.481E+02 0.225E+01 -.344E+01 -.155E+01 -.964E-02 0.162E-01 -.228E-01
-.403E+02 -.921E+02 -.531E+02 0.391E+02 0.916E+02 0.556E+02 0.143E+01 0.654E+00 -.245E+01 -.187E-02 0.143E-01 -.230E-02
-.207E+03 0.107E+03 0.515E+02 0.210E+03 -.109E+03 -.531E+02 -.256E+01 0.178E+01 0.135E+01 -.172E-01 -.235E-01 -.702E-01
0.488E+02 0.104E+03 0.904E+02 -.507E+02 -.104E+03 -.918E+02 0.155E+01 -.159E-01 0.124E+01 0.466E-01 -.578E-01 -.459E-01
0.683E+02 0.114E+03 -.997E+02 -.699E+02 -.114E+03 0.102E+03 0.166E+01 0.153E+00 -.263E+01 -.594E-01 -.215E-01 -.136E+00
-.779E+02 -.561E+02 0.266E+03 0.113E+03 0.512E+02 -.278E+03 -.355E+02 0.484E+01 0.112E+02 0.123E-01 -.612E-02 -.920E-03
0.872E+02 -.634E+02 -.110E+03 -.942E+02 0.617E+02 0.128E+03 0.707E+01 0.181E+01 -.180E+02 0.511E-02 0.476E-02 -.103E-01
0.689E+02 -.116E+03 0.242E+03 -.348E+02 0.109E+03 -.240E+03 -.342E+02 0.774E+01 -.203E+01 0.202E-02 -.312E-02 -.383E-02
0.240E+03 -.228E+03 -.542E+02 -.224E+03 0.261E+03 0.463E+02 -.157E+02 -.333E+02 0.797E+01 -.549E-02 0.748E-02 0.321E-02
-.836E+01 0.986E+01 0.283E+03 -.126E+02 -.367E+02 -.298E+03 0.209E+02 0.267E+02 0.144E+02 -.161E-01 0.431E-02 -.218E-01
-.226E+03 0.519E+02 -.700E+02 0.232E+03 -.504E+02 0.831E+02 -.584E+01 -.152E+01 -.130E+02 -.157E-01 0.182E-01 -.822E-01
-.899E+02 -.114E+03 0.255E+03 0.807E+02 0.808E+02 -.260E+03 0.919E+01 0.335E+02 0.538E+01 -.481E-02 0.126E-01 -.105E-01
-.308E+03 -.181E+03 -.224E+02 0.334E+03 0.169E+03 -.204E+01 -.264E+02 0.125E+02 0.244E+02 0.306E-02 0.210E-01 -.273E-02
0.399E+00 0.640E+02 -.196E+02 -.826E+00 -.655E+02 0.210E+02 0.430E+00 0.152E+01 -.152E+01 0.194E-02 0.103E-01 -.203E-01
0.979E+02 0.425E+02 -.206E+03 -.968E+02 -.583E+02 0.210E+03 -.103E+01 0.158E+02 -.372E+01 -.110E-01 0.872E-02 0.914E-02
0.252E+01 -.143E+03 0.104E+03 -.200E+02 0.147E+03 -.118E+03 0.175E+02 -.435E+01 0.152E+02 0.278E-02 0.211E-02 -.120E-01
-.444E+02 0.128E+03 0.414E+00 0.432E+02 -.128E+03 0.557E+00 0.137E+01 0.580E+00 -.117E+00 -.708E-03 -.569E-01 -.151E+00
-.739E+02 0.822E+02 -.210E+03 0.607E+02 -.876E+02 0.215E+03 0.122E+02 0.506E+01 -.524E+01 0.125E-01 0.299E-02 -.637E-01
-.748E+02 0.185E+03 0.102E+03 0.609E+02 -.186E+03 -.108E+03 0.142E+02 0.886E+00 0.590E+01 -.208E-01 -.239E-01 -.402E-01
0.447E+02 0.277E+02 -.722E+02 -.463E+02 -.304E+02 0.764E+02 0.159E+01 0.268E+01 -.423E+01 -.203E-03 0.108E-02 0.104E-02
0.982E+01 -.741E+02 -.425E+02 -.865E+01 0.789E+02 0.442E+02 -.118E+01 -.483E+01 -.176E+01 -.125E-03 -.862E-03 0.134E-02
0.456E+02 -.492E+02 0.769E+02 -.517E+02 0.528E+02 -.808E+02 0.606E+01 -.364E+01 0.385E+01 0.248E-02 -.138E-02 -.101E-02
0.276E+02 0.635E+02 -.496E+02 -.283E+02 -.658E+02 0.544E+02 0.735E+00 0.231E+01 -.482E+01 0.758E-03 -.457E-03 -.193E-02
-.351E+02 0.605E+02 0.338E+02 0.397E+02 -.624E+02 -.357E+02 -.465E+01 0.190E+01 0.197E+01 -.928E-03 0.303E-04 -.348E-03
0.504E+02 0.584E+02 0.413E+02 -.543E+02 -.601E+02 -.446E+02 0.387E+01 0.167E+01 0.329E+01 0.203E-02 -.824E-03 0.311E-04
0.725E+02 0.141E+02 0.469E+02 -.765E+02 -.136E+02 -.506E+02 0.390E+01 -.578E+00 0.366E+01 -.406E-02 -.130E-02 -.249E-02
0.575E+02 0.404E+02 -.476E+02 -.598E+02 -.421E+02 0.521E+02 0.228E+01 0.175E+01 -.451E+01 -.375E-02 -.232E-02 0.258E-02
0.396E+01 0.681E+02 0.277E+02 -.731E+00 -.720E+02 -.294E+02 -.322E+01 0.398E+01 0.173E+01 -.438E-03 -.287E-02 -.145E-02
0.656E+02 -.592E+02 0.935E+02 -.702E+02 0.630E+02 -.992E+02 0.461E+01 -.388E+01 0.567E+01 -.175E-02 0.167E-02 -.475E-02
0.114E+03 0.118E+01 -.449E+02 -.121E+03 -.309E+01 0.482E+02 0.729E+01 0.192E+01 -.332E+01 -.542E-02 0.103E-02 0.283E-02
-.729E+01 -.349E+02 0.503E+02 0.825E+01 0.358E+02 -.533E+02 -.112E+01 -.898E+00 0.292E+01 0.259E-02 0.817E-03 -.625E-03
0.987E+01 -.629E+02 -.292E+02 -.986E+01 0.652E+02 0.311E+02 0.268E-01 -.241E+01 -.190E+01 0.789E-03 0.234E-02 -.498E-03
-.128E+02 0.348E+02 -.103E+02 0.146E+02 -.364E+02 0.120E+02 -.169E+01 0.173E+01 -.177E+01 -.128E-02 0.246E-02 -.811E-02
-.621E+01 0.285E+02 0.552E+02 0.631E+01 -.297E+02 -.583E+02 -.273E+00 0.108E+01 0.292E+01 0.116E-02 0.214E-02 -.103E-02
0.273E+02 0.603E+02 -.296E+01 -.291E+02 -.623E+02 0.187E+01 0.191E+01 0.204E+01 0.120E+01 -.103E-02 -.801E-03 -.120E-02
-.159E+02 0.432E+02 -.326E+02 0.184E+02 -.445E+02 0.338E+02 -.248E+01 0.142E+01 -.122E+01 -.466E-02 0.802E-03 -.363E-02
0.864E+02 -.198E+02 -.262E+02 -.932E+02 0.221E+02 0.250E+02 0.671E+01 -.232E+01 0.118E+01 -.591E-02 0.337E-02 0.241E-02
-.179E+02 -.442E+02 -.784E+02 0.213E+02 0.484E+02 0.830E+02 -.332E+01 -.429E+01 -.464E+01 -.179E-02 0.562E-02 0.639E-02
-.562E+02 -.278E+02 0.495E+02 0.631E+02 0.292E+02 -.523E+02 -.661E+01 -.964E+00 0.270E+01 -.210E-02 -.624E-03 -.242E-02
0.902E+01 -.608E+02 -.574E+02 -.934E+01 0.634E+02 0.623E+02 0.664E+00 -.296E+01 -.575E+01 -.117E-02 0.680E-03 -.316E-02
-.201E+02 -.114E+02 -.854E+02 0.194E+02 0.115E+02 0.906E+02 0.104E+01 -.200E-01 -.515E+01 0.294E-03 0.750E-02 -.645E-03
-.963E+02 0.142E+02 -.763E+01 0.101E+03 -.157E+02 0.694E+01 -.504E+01 0.158E+01 0.754E+00 0.588E-03 0.530E-02 -.154E-02
-.380E+02 -.594E+02 0.825E+02 0.412E+02 0.660E+02 -.862E+02 -.327E+01 -.646E+01 0.373E+01 -.180E-02 0.136E-02 -.451E-02
0.913E+01 -.118E+02 -.848E+02 -.891E+01 0.115E+02 0.898E+02 -.902E-01 0.256E+00 -.533E+01 -.511E-02 0.106E-01 -.379E-02
0.366E+02 0.323E+02 -.253E+01 -.395E+02 -.370E+02 0.795E+00 0.213E+01 0.462E+01 0.196E+01 -.537E-02 0.578E-02 -.922E-02
0.461E+02 -.611E+02 -.647E+01 -.493E+02 0.656E+02 0.487E+01 0.292E+01 -.439E+01 0.156E+01 -.312E-02 0.233E-02 -.297E-02
0.112E+02 -.820E+02 0.141E+02 -.113E+02 0.868E+02 -.162E+02 0.190E+00 -.490E+01 0.210E+01 -.278E-02 0.788E-02 -.318E-03
0.388E+01 -.363E+02 -.731E+02 -.363E+01 0.368E+02 0.783E+02 -.233E+00 -.588E+00 -.529E+01 -.240E-02 0.576E-02 0.468E-02
0.619E+02 -.156E+02 0.383E-01 -.666E+02 0.133E+02 -.112E+01 0.477E+01 0.226E+01 0.106E+01 -.457E-02 0.461E-02 0.137E-03
-.328E+02 -.890E+02 0.881E+02 0.346E+02 0.954E+02 -.933E+02 -.177E+01 -.632E+01 0.515E+01 -.593E-04 0.483E-02 -.522E-02
-.364E+02 -.890E+02 -.736E+02 0.366E+02 0.950E+02 0.796E+02 -.227E+00 -.588E+01 -.596E+01 0.971E-03 0.686E-02 0.293E-02
-.468E+02 0.150E+02 0.521E+02 0.475E+02 -.152E+02 -.549E+02 -.653E+00 0.142E+00 0.294E+01 -.452E-02 -.876E-02 -.570E-02
-.724E+02 0.268E+02 -.189E+02 0.749E+02 -.277E+02 0.207E+02 -.247E+01 0.837E+00 -.172E+01 0.615E-02 -.364E-02 -.182E-01
0.359E+02 0.455E+02 0.426E+00 -.385E+02 -.468E+02 0.539E+00 0.260E+01 0.134E+01 -.964E+00 0.118E-01 -.416E-02 -.152E-01
0.540E+01 0.185E+01 0.534E+02 -.595E+01 -.622E-01 -.559E+02 0.538E+00 -.178E+01 0.249E+01 0.520E-02 -.132E-01 0.131E-02
0.340E+02 -.182E+01 -.294E+02 -.363E+02 0.377E+01 0.297E+02 0.233E+01 -.199E+01 -.235E+00 -.162E-01 0.562E-02 -.182E-01
0.170E+02 0.582E+02 -.251E+02 -.180E+02 -.610E+02 0.255E+02 0.111E+01 0.284E+01 -.344E+00 -.868E-02 -.143E-01 -.189E-01
-.278E+02 -.590E+02 -.568E+02 0.291E+02 0.671E+02 0.589E+02 -.116E+01 -.735E+01 -.184E+01 0.572E-02 0.410E-01 0.840E-02
-.777E+02 0.593E+02 -.462E+02 0.844E+02 -.643E+02 0.480E+02 -.600E+01 0.451E+01 -.164E+01 0.339E-01 -.262E-01 0.545E-02
-.707E+02 0.123E+02 0.646E+02 0.757E+02 -.108E+02 -.692E+02 -.508E+01 -.148E+01 0.468E+01 -.241E-01 -.107E-01 0.167E-01
-.355E+02 0.836E+02 -.314E+02 0.373E+02 -.887E+02 0.354E+02 -.192E+01 0.532E+01 -.411E+01 -.921E-02 0.179E-01 -.255E-01
-----------------------------------------------------------------------------------------------
0.338E+02 -.506E+02 -.345E+02 -.711E-14 0.711E-13 0.327E-12 -.337E+02 0.505E+02 0.354E+02 -.142E+00 0.602E-01 -.850E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49960 10.53165 4.92251 0.018385 -0.013705 0.021719
8.06503 7.92125 4.20793 0.002893 0.051071 0.001866
4.15708 9.10592 3.44543 -0.015814 -0.004814 -0.011356
19.46163 12.81613 7.26179 -0.054811 0.041948 -0.009531
16.67879 11.65278 7.55912 0.016973 -0.184554 0.005538
17.80735 15.52223 7.24800 0.050862 -0.028245 -0.009294
8.11435 9.78806 4.29918 -0.068627 -0.030628 -0.069458
5.10120 10.69970 3.71333 0.029290 -0.028976 0.048763
10.84304 10.78325 5.43593 -0.371098 -0.077939 -0.103313
13.39914 9.44411 5.27375 0.104370 0.435675 0.395288
11.28020 8.42215 7.31728 -0.190012 -0.157301 -0.032181
18.26365 11.54425 6.62555 0.231239 -0.019495 0.261047
19.26314 14.53338 6.57352 0.197331 0.152358 0.093902
19.04830 8.44743 6.49598 -0.043857 -0.127342 -0.300181
17.08332 6.43317 5.43644 -0.279897 -0.121475 -0.262769
16.93126 7.34247 8.37341 0.043058 -0.055759 -0.311290
8.48929 10.41624 2.81409 -0.008401 -0.006528 0.045550
9.28789 10.22878 5.36975 0.025743 0.069632 0.096147
5.83730 11.23683 2.30944 -0.058515 0.038949 -0.091747
4.03699 11.90825 4.13599 -0.177097 0.035010 0.049463
17.96538 11.70957 5.01552 -0.078610 -0.072799 -0.258253
18.80730 10.01648 6.90325 0.086734 -0.005141 0.067946
19.13954 14.29848 4.92061 -0.001811 -0.041527 0.020797
20.67290 15.40104 6.80602 -0.120562 -0.030409 -0.134970
11.83819 9.48099 6.03772 0.005187 -0.032647 -0.129704
10.41046 9.18230 8.60653 0.107468 0.060305 -0.061500
13.75234 11.16359 5.12199 0.059396 -0.456885 1.160508
17.66518 7.41118 6.74878 0.158550 0.395191 0.702320
18.00671 7.72384 9.65898 -0.949863 -0.339689 -0.492178
18.11655 5.17388 4.85949 0.357454 -0.260329 0.040546
6.15766 9.96186 5.80398 -0.006000 0.010460 -0.006676
6.74584 11.54764 5.28144 -0.018089 -0.019257 -0.011653
7.73599 10.85480 2.36638 -0.005997 -0.015280 0.000032
7.90692 7.45851 5.19272 -0.006816 0.001285 0.022857
9.01539 7.53896 3.80580 0.002322 0.001707 -0.005675
7.26133 7.58753 3.53478 -0.009896 -0.032731 -0.014207
3.36033 9.23483 2.69767 -0.014790 -0.010106 -0.021923
3.68854 8.75943 4.38002 -0.002750 -0.001101 0.006642
4.81985 8.30123 3.09432 0.011286 0.004310 -0.009494
5.27509 11.68542 1.65660 0.034955 -0.019130 0.025715
3.18484 11.65186 4.52489 0.098029 0.022556 -0.046004
11.32995 11.17562 4.09336 -0.159246 0.006751 -0.083633
10.83880 11.95173 6.36809 0.032227 -0.030595 -0.002535
14.25768 8.58025 6.15491 0.072358 0.077362 -0.079526
13.51526 8.92138 3.88678 -0.168156 -0.127168 -0.116825
10.33226 7.41970 6.72940 0.077629 0.059092 0.109410
12.47915 7.75007 7.89987 -0.023286 0.048824 -0.034216
9.46710 9.52195 8.43276 -0.039657 -0.025608 -0.027567
10.88634 9.80633 9.25723 0.021239 -0.063257 -0.043808
14.69248 11.29579 4.75846 0.300817 0.490411 -0.149051
13.66832 11.62794 6.05793 0.346277 -0.277273 -0.882652
19.24402 12.82792 8.34441 0.285964 0.089196 0.030697
20.50450 12.49699 7.10100 0.001715 0.075404 0.067569
18.36895 12.49140 4.59014 -0.004921 0.096959 0.044840
16.71217 11.59962 8.66083 0.122903 -0.053033 -0.243618
16.24423 10.72909 7.15993 -0.774716 -0.060496 0.211250
16.10028 12.52369 7.24836 -0.308194 0.094208 -0.039650
17.78168 16.53499 6.80912 0.036308 -0.090583 0.008259
17.87116 15.63919 8.34337 0.017679 -0.022453 -0.055527
16.83718 15.04877 7.02748 0.079403 -0.029786 -0.013077
19.34527 15.04874 4.34272 0.008352 0.053905 -0.030395
20.67068 16.07396 7.50005 0.013495 0.113776 0.079030
19.37140 8.34893 5.03046 0.013166 -0.027655 0.132933
20.21924 8.03566 7.31153 0.054351 -0.129969 0.039731
15.82728 5.78759 5.92825 0.056597 0.036735 -0.015208
16.83700 7.28912 4.24098 -0.009479 -0.003200 0.003501
15.81100 8.32781 8.48581 0.073620 -0.034297 -0.026402
16.41116 5.94939 8.53384 0.056311 0.065233 0.021384
18.16901 8.68037 9.88882 0.202308 0.794048 0.248604
18.79237 7.14600 9.86198 0.746723 -0.463091 0.217109
18.86228 5.39257 4.19424 -0.167704 -0.016115 0.114443
18.40723 4.40209 5.46907 -0.122294 0.226006 -0.158359
-----------------------------------------------------------------------------------
total drift: -0.019329 -0.002903 0.035499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0374962265 eV
energy without entropy= -383.0893744911 energy(sigma->0) = -383.05478898
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.500 0.013 2.186
5 0.673 1.520 0.017 2.211
6 0.671 1.498 0.017 2.185
7 0.667 0.962 0.335 1.964
8 0.673 0.962 0.321 1.956
9 0.680 0.964 0.268 1.912
10 0.684 0.980 0.229 1.893
11 0.678 0.977 0.233 1.888
12 0.669 0.981 0.351 2.001
13 0.671 0.954 0.315 1.940
14 0.673 0.963 0.274 1.909
15 0.679 0.985 0.241 1.905
16 0.679 0.972 0.230 1.880
17 1.244 2.949 0.010 4.203
18 1.237 2.972 0.005 4.214
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.242 2.956 0.010 4.209
22 1.234 2.982 0.004 4.220
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.011 4.200
25 0.974 2.201 0.006 3.180
26 0.965 2.229 0.014 3.208
27 0.981 2.187 0.015 3.183
28 0.975 2.187 0.006 3.168
29 0.961 2.268 0.015 3.244
30 0.965 2.221 0.014 3.200
31 0.159 0.002 0.000 0.162
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 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.151 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 0.162 0.004 0.000 0.166
51 0.155 0.004 0.000 0.158
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.160 0.002 0.000 0.163
56 0.162 0.002 0.000 0.164
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.166 0.004 0.000 0.171
70 0.167 0.004 0.000 0.171
71 0.159 0.004 0.000 0.164
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.13 55.78 3.04 91.94
total amount of memory used by VASP MPI-rank0 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 593.364
User time (sec): 537.062
System time (sec): 56.302
Elapsed time (sec): 595.523
Maximum memory used (kb): 1284112.
Average memory used (kb): N/A
Minor page faults: 292179
Major page faults: 0
Voluntary context switches: 10246