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 2024.08.30 22:58:50
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 = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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
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
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 = 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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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!!)
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 0.925 0.525 0.107- 19 2.32 14 2.37 3 2.39
2 0.853 0.235 0.428- 4 2.34 13 2.37 20 2.38
3 0.140 0.450 0.192- 8 2.30 17 2.32 1 2.39 7 2.41
4 0.098 0.283 0.335- 18 2.25 2 2.34 7 2.34 8 2.65
5 0.822 0.331 0.027- 23 2.33 14 2.34 7 2.35 10 2.37
6 0.954 0.421 0.516- 8 2.34 13 2.37 24 2.37 11 2.42 9 2.63
7 0.084 0.333 0.139- 21 2.33 4 2.34 5 2.35 3 2.41
8 0.196 0.409 0.387- 3 2.30 6 2.34 22 2.37 4 2.65
9 0.829 0.545 0.529- 27 2.35 11 2.36 6 2.63
10 0.774 0.244 0.881- 28 2.36 5 2.37 12 2.40 31 2.47
11 0.066 0.509 0.651- 9 2.36 16 2.36 25 2.41 6 2.42
12 0.017 0.206 0.759- 26 2.34 10 2.40 15 2.53
13 0.903 0.310 0.595- 31 2.32 6 2.37 2 2.37 15 2.40
14 0.864 0.442 0.954- 16 2.33 32 2.34 5 2.34 1 2.37
15 0.143 0.324 0.736- 29 2.33 16 2.38 13 2.40 26 2.48 12 2.53
16 0.102 0.435 0.820- 14 2.33 30 2.34 11 2.36 15 2.38
17 0.422 0.470 0.121- 19 2.22 30 2.31 3 2.32
18 0.363 0.283 0.424- 4 2.25 29 2.29 20 2.33
19 0.684 0.480 0.207- 17 2.22 24 2.29 1 2.32
20 0.636 0.308 0.343- 23 2.32 18 2.33 2 2.38 24 2.61
21 0.328 0.318 0.013- 7 2.33 26 2.35 23 2.37 30 2.38
22 0.433 0.438 0.517- 24 2.34 8 2.37 29 2.43 25 2.45 27 2.65
23 0.567 0.343 0.144- 20 2.32 5 2.33 21 2.37
24 0.693 0.435 0.402- 19 2.29 22 2.34 6 2.37 20 2.61
25 0.331 0.554 0.563- 35 1.31 11 2.41 22 2.45 27 2.48
26 0.273 0.233 0.866- 12 2.34 21 2.35 28 2.40 15 2.48
27 0.604 0.520 0.670- 35 1.80 32 2.34 9 2.35 25 2.48 22 2.65
28 0.537 0.209 0.756- 10 2.36 26 2.40 31 2.51
29 0.397 0.329 0.617- 18 2.29 15 2.33 31 2.36 22 2.43
30 0.368 0.428 0.925- 17 2.31 32 2.32 16 2.34 21 2.38
31 0.665 0.325 0.725- 13 2.32 29 2.36 32 2.38 10 2.47 28 2.51
32 0.629 0.434 0.817- 30 2.32 27 2.34 14 2.34 31 2.38
33 0.651 0.698 0.645-
34 0.666 0.717 0.540-
35 0.437 0.583 0.641- 25 1.31 27 1.80
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.924872670 0.525009980 0.106942040
0.852838520 0.235155760 0.428217520
0.140471930 0.450495750 0.191500320
0.098252460 0.283111120 0.334597480
0.821725270 0.331199170 0.027451990
0.954244310 0.420846420 0.516355750
0.083765980 0.333428040 0.139397670
0.195925840 0.409132960 0.386575420
0.829126590 0.545356370 0.529337410
0.773700100 0.243569130 0.880719240
0.066312750 0.509007960 0.651003130
0.016616500 0.206096410 0.759130070
0.903095240 0.310332950 0.595339020
0.864498830 0.441865980 0.953917000
0.143127840 0.323960540 0.735662000
0.101780360 0.434544190 0.820124520
0.422133700 0.469754650 0.120510840
0.362578690 0.282986370 0.424108980
0.683757770 0.479719790 0.206792650
0.636066950 0.308426510 0.343278900
0.327769080 0.318273120 0.013341710
0.432985320 0.438344830 0.516528170
0.567249970 0.342528780 0.143775730
0.692636220 0.435437390 0.402380240
0.330896730 0.553727660 0.562691490
0.273239430 0.233304340 0.865795680
0.603808550 0.520091510 0.669516870
0.537477210 0.208770210 0.755543140
0.397299040 0.328581270 0.617379430
0.368315930 0.427876150 0.925238420
0.665418790 0.325300030 0.725224020
0.629002580 0.434128620 0.817208480
0.651494590 0.698380550 0.645106620
0.666069550 0.717014670 0.539860300
0.436904960 0.582912920 0.641339950
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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 36
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.92487267 0.52500998 0.10694204
0.85283852 0.23515576 0.42821752
0.14047193 0.45049575 0.19150032
0.09825246 0.28311112 0.33459748
0.82172527 0.33119917 0.02745199
0.95424431 0.42084642 0.51635575
0.08376598 0.33342804 0.13939767
0.19592584 0.40913296 0.38657542
0.82912659 0.54535637 0.52933741
0.77370010 0.24356913 0.88071924
0.06631275 0.50900796 0.65100313
0.01661650 0.20609641 0.75913007
0.90309524 0.31033295 0.59533902
0.86449883 0.44186598 0.95391700
0.14312784 0.32396054 0.73566200
0.10178036 0.43454419 0.82012452
0.42213370 0.46975465 0.12051084
0.36257869 0.28298637 0.42410898
0.68375777 0.47971979 0.20679265
0.63606695 0.30842651 0.34327890
0.32776908 0.31827312 0.01334171
0.43298532 0.43834483 0.51652817
0.56724997 0.34252878 0.14377573
0.69263622 0.43543739 0.40238024
0.33089673 0.55372766 0.56269149
0.27323943 0.23330434 0.86579568
0.60380855 0.52009151 0.66951687
0.53747721 0.20877021 0.75554314
0.39729904 0.32858127 0.61737943
0.36831593 0.42787615 0.92523842
0.66541879 0.32530003 0.72522402
0.62900258 0.43412862 0.81720848
0.65149459 0.69838055 0.64510662
0.66606955 0.71701467 0.53986030
0.43690496 0.58291292 0.64133995
position of ions in cartesian coordinates (Angst):
7.08739176 10.32332374 1.15895869
6.53538686 4.62389122 4.64070460
1.07645045 8.85814298 2.07533876
0.75291843 5.56684226 3.62611989
6.29696292 6.51240240 0.29750435
7.31246957 8.27514524 5.59588152
0.64190708 6.55622889 1.51068879
1.50139930 8.04482231 4.18941834
6.35367997 10.72339684 5.73656714
5.92894124 4.78932416 9.54458339
0.50816123 10.00867442 7.05509018
0.12733390 4.05249432 8.22688994
6.92050913 6.10210783 6.45184375
6.62474098 8.68845495 10.33784655
1.09680295 6.37006849 7.97256037
0.77995308 8.54448586 8.88790266
3.23485276 9.23683266 1.30600731
2.77847676 5.56438929 4.59617928
5.23970417 9.43277820 2.24106571
4.87424464 6.06462131 3.72020269
2.51172724 6.25823619 0.14458758
3.31800981 8.61921823 5.59775008
4.34689325 6.73517765 1.55813497
5.30774062 8.56204894 4.36069928
2.53569473 10.88800235 6.09803398
2.09386108 4.58748657 9.38285289
4.62704530 10.22661137 7.25572839
4.11874161 4.10506952 8.18801745
3.04454227 6.46092637 6.69070140
2.82244180 8.41337153 10.02704932
5.09917073 6.39640702 7.85944126
4.82010967 8.53631447 8.85630077
4.99246819 13.73232659 6.99118817
5.10415757 14.09873116 5.85060643
3.34804640 11.46187504 6.95036779
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 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 72 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 655269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 4132 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.6194793E+03 (-0.3907766E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12223.55567239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.98142775
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00289535
eigenvalues EBANDS = -196.74850940
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 619.47934867 eV
energy without entropy = 619.48224402 energy(sigma->0) = 619.48031379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.7035131E+03 (-0.6683192E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12223.55567239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.98142775
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01501278
eigenvalues EBANDS = -900.24945292
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.03371229 eV
energy without entropy = -84.01869951 energy(sigma->0) = -84.02870803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7726438E+02 (-0.7559310E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12223.55567239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.98142775
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01331067
eigenvalues EBANDS = -977.51553569
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.29809293 eV
energy without entropy = -161.28478227 energy(sigma->0) = -161.29365605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2938142E+01 (-0.2916689E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12223.55567239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.98142775
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01364888
eigenvalues EBANDS = -980.45333975
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.23623521 eV
energy without entropy = -164.22258633 energy(sigma->0) = -164.23168558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.1247127E+00 (-0.1246238E+00)
number of electron 136.0000005 magnetization 30.4623185
augmentation part -6.9268665 magnetization 26.0682855
Broyden mixing:
rms(total) = 0.27955E+01 rms(broyden)= 0.27953E+01
rms(prec ) = 0.29375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12223.55567239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.98142775
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01370493
eigenvalues EBANDS = -980.57799639
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.36094790 eV
energy without entropy = -164.34724297 energy(sigma->0) = -164.35637959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2395370E+02 (-0.5703403E+01)
number of electron 136.0000004 magnetization 25.4288994
augmentation part -6.9332510 magnetization 21.7931243
Broyden mixing:
rms(total) = 0.17538E+01 rms(broyden)= 0.17536E+01
rms(prec ) = 0.18039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9966
0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12338.48840465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.43086512
PAW double counting = 6496.70416890 -5937.46446951
entropy T*S EENTRO = -0.00816535
eigenvalues EBANDS = -857.11708611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.40724880 eV
energy without entropy = -140.39908346 energy(sigma->0) = -140.40452702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5786073E+01 (-0.1804102E+01)
number of electron 136.0000002 magnetization 21.0741711
augmentation part -7.0019970 magnetization 17.6814641
Broyden mixing:
rms(total) = 0.11030E+01 rms(broyden)= 0.11029E+01
rms(prec ) = 0.11321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
1.5746 0.7031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12397.36698766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.31702943
PAW double counting = 10353.49480505 -9795.43350622
entropy T*S EENTRO = -0.01026686
eigenvalues EBANDS = -799.38576372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.62117580 eV
energy without entropy = -134.61090894 energy(sigma->0) = -134.61775352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3962082E+01 (-0.5427004E+00)
number of electron 136.0000002 magnetization 16.8320898
augmentation part -6.9917693 magnetization 13.3236035
Broyden mixing:
rms(total) = 0.71259E+00 rms(broyden)= 0.71257E+00
rms(prec ) = 0.72474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
1.9315 1.0586 0.6467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12429.45990336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.87958804
PAW double counting = 12939.08583417 -12381.53950848
entropy T*S EENTRO = -0.00648465
eigenvalues EBANDS = -769.18118044
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.58325775 eV
energy without entropy = -138.57677310 energy(sigma->0) = -138.58109620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4852877E+01 (-0.2879963E+00)
number of electron 136.0000003 magnetization 13.8685506
augmentation part -6.9125175 magnetization 10.9806755
Broyden mixing:
rms(total) = 0.52797E+00 rms(broyden)= 0.52794E+00
rms(prec ) = 0.53369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
2.3950 1.0791 0.8514 0.6223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12453.49087621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.87429501
PAW double counting = 14312.59288151 -13755.23350029
entropy T*S EENTRO = -0.00706787
eigenvalues EBANDS = -747.82085008
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.43613490 eV
energy without entropy = -143.42906704 energy(sigma->0) = -143.43377895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3881721E+01 (-0.1130669E+00)
number of electron 136.0000003 magnetization 8.1014350
augmentation part -6.8874587 magnetization 5.6869876
Broyden mixing:
rms(total) = 0.42344E+00 rms(broyden)= 0.42343E+00
rms(prec ) = 0.42744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.9027 1.3054 1.3054 0.7609 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12468.10919928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.42721964
PAW double counting = 14796.74425763 -14239.44280043
entropy T*S EENTRO = -0.01247568
eigenvalues EBANDS = -735.46799112
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.31785549 eV
energy without entropy = -147.30537981 energy(sigma->0) = -147.31369693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.9208812E+01 (-0.6557763E+00)
number of electron 136.0000003 magnetization 4.8678472
augmentation part -6.8859867 magnetization 3.0657497
Broyden mixing:
rms(total) = 0.27722E+00 rms(broyden)= 0.27718E+00
rms(prec ) = 0.28706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5654
4.0614 2.0472 0.9719 0.9719 0.6151 0.7250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12485.42893276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.32188375
PAW double counting = 14972.80823144 -14415.39621571
entropy T*S EENTRO = -0.00512895
eigenvalues EBANDS = -722.58031124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.52666792 eV
energy without entropy = -156.52153897 energy(sigma->0) = -156.52495827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6099394E+01 (-0.4657673E+00)
number of electron 136.0000002 magnetization 3.5819764
augmentation part -6.8905122 magnetization 2.4634201
Broyden mixing:
rms(total) = 0.20876E+00 rms(broyden)= 0.20875E+00
rms(prec ) = 0.22579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
4.4810 2.2735 0.9874 0.9874 0.7143 0.7143 0.5960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12483.22258136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.43527444
PAW double counting = 14576.00835486 -14018.35027504
entropy T*S EENTRO = -0.00643823
eigenvalues EBANDS = -727.01742032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.62606148 eV
energy without entropy = -162.61962325 energy(sigma->0) = -162.62391540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2343633E+01 (-0.1829857E+00)
number of electron 136.0000003 magnetization 2.3396232
augmentation part -6.8755459 magnetization 1.5745116
Broyden mixing:
rms(total) = 0.13777E+00 rms(broyden)= 0.13774E+00
rms(prec ) = 0.15367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
5.4225 2.5049 1.0592 1.0592 0.9121 0.9121 0.6256 0.6626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12474.79509127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.25213106
PAW double counting = 14278.65367734 -13720.85630169
entropy T*S EENTRO = -0.00593069
eigenvalues EBANDS = -736.11148984
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.96969416 eV
energy without entropy = -164.96376347 energy(sigma->0) = -164.96771726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1491035E+01 (-0.1155092E+00)
number of electron 136.0000003 magnetization 1.3410086
augmentation part -6.8624729 magnetization 1.0571614
Broyden mixing:
rms(total) = 0.10963E+00 rms(broyden)= 0.10960E+00
rms(prec ) = 0.12332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6882
6.2157 2.4223 1.5439 0.9767 0.9767 0.9118 0.9118 0.6175 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12465.51021505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.48545352
PAW double counting = 14102.53688438 -13544.67288224
entropy T*S EENTRO = 0.00449056
eigenvalues EBANDS = -745.73112661
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.46072943 eV
energy without entropy = -166.46521999 energy(sigma->0) = -166.46222628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.7594956E+00 (-0.5530899E-01)
number of electron 136.0000003 magnetization 0.5980789
augmentation part -6.8657566 magnetization 0.5243062
Broyden mixing:
rms(total) = 0.64800E-01 rms(broyden)= 0.64783E-01
rms(prec ) = 0.75293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7665
7.1239 2.2568 2.2568 1.0729 1.0729 0.9408 0.9408 0.7830 0.6086 0.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12458.76798022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.12306403
PAW double counting = 14157.56411424 -13599.71851264
entropy T*S EENTRO = 0.02330406
eigenvalues EBANDS = -752.59565951
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.22022507 eV
energy without entropy = -167.24352912 energy(sigma->0) = -167.22799309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3441139E+00 (-0.3130997E-01)
number of electron 136.0000003 magnetization 0.4682702
augmentation part -6.8805188 magnetization 0.4484481
Broyden mixing:
rms(total) = 0.44859E-01 rms(broyden)= 0.44837E-01
rms(prec ) = 0.52625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
7.4218 2.2763 2.2763 1.4291 1.0406 1.0406 0.8862 0.8862 0.6039 0.6362
0.6362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12451.68814292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.51303285
PAW double counting = 14164.31163761 -13606.47724061
entropy T*S EENTRO = 0.03307556
eigenvalues EBANDS = -759.62820875
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.56433892 eV
energy without entropy = -167.59741447 energy(sigma->0) = -167.57536410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1616765E+00 (-0.4435137E-02)
number of electron 136.0000003 magnetization 0.2991965
augmentation part -6.8828194 magnetization 0.2852082
Broyden mixing:
rms(total) = 0.31755E-01 rms(broyden)= 0.31748E-01
rms(prec ) = 0.38806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7371
7.5323 2.6570 2.2658 1.6665 1.0473 1.0473 1.1317 0.7887 0.7887 0.6436
0.6382 0.6382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12447.29507963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.77479416
PAW double counting = 14123.40915809 -13565.57378976
entropy T*S EENTRO = 0.03522065
eigenvalues EBANDS = -763.92430365
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.72601542 eV
energy without entropy = -167.76123607 energy(sigma->0) = -167.73775563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1447714E+00 (-0.4337641E-02)
number of electron 136.0000003 magnetization 0.2288098
augmentation part -6.8818056 magnetization 0.2177368
Broyden mixing:
rms(total) = 0.19532E-01 rms(broyden)= 0.19519E-01
rms(prec ) = 0.23108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7392
7.6421 3.0088 2.2069 2.2069 1.0419 1.0419 1.1550 0.8688 0.8688 0.6734
0.6734 0.6107 0.6107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12441.86897057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.03829527
PAW double counting = 14091.15634576 -13533.32977255
entropy T*S EENTRO = 0.03515764
eigenvalues EBANDS = -769.22282491
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.87078686 eV
energy without entropy = -167.90594450 energy(sigma->0) = -167.88250607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1013311E+00 (-0.1220478E-02)
number of electron 136.0000003 magnetization 0.1533886
augmentation part -6.8815451 magnetization 0.1428613
Broyden mixing:
rms(total) = 0.14032E-01 rms(broyden)= 0.14025E-01
rms(prec ) = 0.16612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7278
7.6685 3.2651 2.4033 2.4033 1.0401 1.0401 1.0568 1.0568 0.8376 0.8376
0.6952 0.6664 0.6091 0.6091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12439.26399957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.18058397
PAW double counting = 14076.75398212 -13518.93486973
entropy T*S EENTRO = 0.03582946
eigenvalues EBANDS = -771.78004929
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.97211794 eV
energy without entropy = -168.00794739 energy(sigma->0) = -167.98406109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9626261E-01 (-0.8883411E-03)
number of electron 136.0000003 magnetization 0.0656462
augmentation part -6.8819422 magnetization 0.0579780
Broyden mixing:
rms(total) = 0.99483E-02 rms(broyden)= 0.99441E-02
rms(prec ) = 0.11579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
7.7610 4.0234 2.7148 1.8384 1.8384 1.0474 1.0474 1.0945 0.8903 0.8162
0.8162 0.6531 0.6386 0.6145 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12437.01493323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.29944993
PAW double counting = 14082.71419361 -13524.90512795
entropy T*S EENTRO = 0.03630306
eigenvalues EBANDS = -773.99693915
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.06838054 eV
energy without entropy = -168.10468361 energy(sigma->0) = -168.08048156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7305149E-01 (-0.7239385E-03)
number of electron 136.0000003 magnetization 0.0379355
augmentation part -6.8836220 magnetization 0.0360182
Broyden mixing:
rms(total) = 0.74083E-02 rms(broyden)= 0.74032E-02
rms(prec ) = 0.83149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7639
7.7603 4.4451 2.7617 2.0545 2.0545 1.0420 1.0420 1.1713 1.0272 0.8192
0.8192 0.6883 0.6883 0.6112 0.6191 0.6191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12434.91252493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.39605606
PAW double counting = 14089.70774594 -13531.90475379
entropy T*S EENTRO = 0.03599520
eigenvalues EBANDS = -776.06941144
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.14143204 eV
energy without entropy = -168.17742724 energy(sigma->0) = -168.15343044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3409191E-01 (-0.2058487E-03)
number of electron 136.0000003 magnetization 0.0213312
augmentation part -6.8841702 magnetization 0.0205802
Broyden mixing:
rms(total) = 0.49207E-02 rms(broyden)= 0.49195E-02
rms(prec ) = 0.55682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7923
7.6887 5.2592 2.5975 2.5975 1.6211 1.6211 1.0491 1.0491 1.1112 0.9396
0.9396 0.7144 0.7144 0.6835 0.6193 0.6320 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12433.98596013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.44192459
PAW double counting = 14086.71746025 -13528.91286857
entropy T*S EENTRO = 0.03626504
eigenvalues EBANDS = -776.98606899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.17552395 eV
energy without entropy = -168.21178899 energy(sigma->0) = -168.18761230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2087896E-01 (-0.2111830E-03)
number of electron 136.0000003 magnetization 0.0114155
augmentation part -6.8837569 magnetization 0.0104783
Broyden mixing:
rms(total) = 0.30159E-02 rms(broyden)= 0.30144E-02
rms(prec ) = 0.34227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
7.6790 5.7276 2.6657 2.6657 1.7785 1.7785 1.0465 1.0465 1.0730 1.0730
0.8668 0.8668 0.6864 0.6864 0.6209 0.6209 0.6461 0.6461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12432.93955910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.47719900
PAW double counting = 14080.29016027 -13522.48406861
entropy T*S EENTRO = 0.03641932
eigenvalues EBANDS = -778.01972884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.19640291 eV
energy without entropy = -168.23282223 energy(sigma->0) = -168.20854268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3987144E-02 (-0.4006252E-04)
number of electron 136.0000003 magnetization 0.0016883
augmentation part -6.8832697 magnetization 0.0010843
Broyden mixing:
rms(total) = 0.26480E-02 rms(broyden)= 0.26474E-02
rms(prec ) = 0.29826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8111
7.6466 6.3417 2.9858 2.3921 2.3921 1.3785 1.3785 1.0488 1.0488 1.1182
0.9680 0.9680 0.8565 0.6957 0.6957 0.6186 0.6186 0.6293 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12432.63439392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.48074372
PAW double counting = 14081.47807954 -13523.67186252
entropy T*S EENTRO = 0.03638323
eigenvalues EBANDS = -778.32542571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.20039005 eV
energy without entropy = -168.23677328 energy(sigma->0) = -168.21251779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2860961E-02 (-0.3829676E-04)
number of electron 136.0000003 magnetization -0.0022138
augmentation part -6.8834364 magnetization -0.0022813
Broyden mixing:
rms(total) = 0.10555E-02 rms(broyden)= 0.10552E-02
rms(prec ) = 0.13237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8467
7.3562 7.3562 3.4539 2.4633 2.4633 1.5199 1.5199 1.0502 1.0502 1.1374
1.1374 0.9119 0.9119 0.7512 0.6797 0.6797 0.6295 0.6295 0.6160 0.6160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12432.32126871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.48207903
PAW double counting = 14084.56119861 -13526.75505657
entropy T*S EENTRO = 0.03630771
eigenvalues EBANDS = -778.63992608
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.20325101 eV
energy without entropy = -168.23955873 energy(sigma->0) = -168.21535358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.6589459E-03 (-0.1559998E-04)
number of electron 136.0000003 magnetization -0.0040450
augmentation part -6.8838883 magnetization -0.0040887
Broyden mixing:
rms(total) = 0.13338E-02 rms(broyden)= 0.13329E-02
rms(prec ) = 0.15268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8242
7.5337 7.5337 3.5103 2.7187 2.3065 1.6041 1.0490 1.0490 1.3234 1.2565
1.2565 0.9324 0.9324 0.7275 0.7275 0.7049 0.6281 0.6281 0.6408 0.6408
0.6054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12432.19112597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.48185514
PAW double counting = 14085.24025344 -13527.43407713
entropy T*S EENTRO = 0.03631938
eigenvalues EBANDS = -778.77099758
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.20390996 eV
energy without entropy = -168.24022934 energy(sigma->0) = -168.21601642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1558225E-03 (-0.1765829E-05)
number of electron 136.0000003 magnetization -0.0020864
augmentation part -6.8838831 magnetization -0.0020033
Broyden mixing:
rms(total) = 0.82258E-03 rms(broyden)= 0.82255E-03
rms(prec ) = 0.99634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8344
7.6525 7.6525 3.6153 2.8558 2.1416 2.1416 1.4006 1.2689 1.2689 1.0530
1.0530 1.0169 1.0169 0.8278 0.8278 0.7073 0.7073 0.6336 0.6336 0.6317
0.6317 0.6183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12432.09066332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.48350353
PAW double counting = 14084.01005009 -13526.20350828
entropy T*S EENTRO = 0.03630676
eigenvalues EBANDS = -778.87032055
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.20406578 eV
energy without entropy = -168.24037254 energy(sigma->0) = -168.21616804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1114786E-03 (-0.4108839E-05)
number of electron 136.0000003 magnetization -0.0013674
augmentation part -6.8835900 magnetization -0.0014408
Broyden mixing:
rms(total) = 0.73952E-03 rms(broyden)= 0.73859E-03
rms(prec ) = 0.85715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8277
7.7049 7.7049 3.9194 2.7992 2.3055 2.3055 1.5928 1.0528 1.0528 1.2304
1.2304 1.0904 1.0904 0.8186 0.8186 0.7842 0.7099 0.7099 0.6237 0.6237
0.6468 0.6113 0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12432.00431489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.48488363
PAW double counting = 14082.08022059 -13524.27323880
entropy T*S EENTRO = 0.03634864
eigenvalues EBANDS = -778.95588221
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.20417726 eV
energy without entropy = -168.24052590 energy(sigma->0) = -168.21629347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.4073304E-04 (-0.5727159E-06)
number of electron 136.0000003 magnetization -0.0010793
augmentation part -6.8835692 magnetization -0.0011813
Broyden mixing:
rms(total) = 0.44331E-03 rms(broyden)= 0.44325E-03
rms(prec ) = 0.52842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8232
7.7721 7.7721 4.1150 2.8577 2.4299 2.2459 1.8176 1.3702 1.0549 1.0549
1.1506 1.1506 0.9850 0.9850 0.8746 0.8746 0.6991 0.6991 0.7386 0.6207
0.6207 0.6453 0.6109 0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12431.98224357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.48400066
PAW double counting = 14082.48208325 -13524.67545386
entropy T*S EENTRO = 0.03633945
eigenvalues EBANDS = -778.97851564
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.20421799 eV
energy without entropy = -168.24055744 energy(sigma->0) = -168.21633114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.4496356E-04 (-0.7573403E-06)
number of electron 136.0000003 magnetization -0.0007169
augmentation part -6.8836704 magnetization -0.0007737
Broyden mixing:
rms(total) = 0.18432E-03 rms(broyden)= 0.18381E-03
rms(prec ) = 0.24747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8105
7.7977 7.7977 4.2578 2.9533 2.5552 2.1190 1.8728 1.6523 1.0559 1.0559
1.1265 1.1265 1.0815 1.0815 0.8463 0.8463 0.7933 0.7301 0.7301 0.6557
0.6557 0.6265 0.6265 0.6091 0.6091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12431.94163260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.48393449
PAW double counting = 14082.88606894 -13525.07965771
entropy T*S EENTRO = 0.03633057
eigenvalues EBANDS = -779.01901072
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.20426296 eV
energy without entropy = -168.24059353 energy(sigma->0) = -168.21637315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3509612E-04 (-0.1928585E-06)
number of electron 136.0000003 magnetization -0.0002089
augmentation part -6.8836822 magnetization -0.0002411
Broyden mixing:
rms(total) = 0.10879E-03 rms(broyden)= 0.10875E-03
rms(prec ) = 0.15452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8511
7.8143 7.8143 4.8609 3.0213 3.0213 2.2053 2.2053 1.7919 1.0557 1.0557
1.1458 1.1458 1.2316 1.0075 1.0075 0.8487 0.8487 0.8266 0.7140 0.7140
0.6966 0.6254 0.6254 0.6115 0.6115 0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12431.90755862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.48434684
PAW double counting = 14083.01694118 -13525.21046329
entropy T*S EENTRO = 0.03633240
eigenvalues EBANDS = -779.05277593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.20429805 eV
energy without entropy = -168.24063045 energy(sigma->0) = -168.21640885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3375194E-04 (-0.2871339E-06)
number of electron 136.0000003 magnetization -0.0001026
augmentation part -6.8836776 magnetization -0.0001249
Broyden mixing:
rms(total) = 0.75184E-04 rms(broyden)= 0.75173E-04
rms(prec ) = 0.92887E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
7.8459 7.8459 5.4677 3.4876 2.9051 2.2228 2.2228 1.9125 1.0550 1.0550
1.1318 1.1318 1.2188 1.2188 0.9668 0.9668 0.8419 0.8419 0.7209 0.7209
0.6993 0.6993 0.6246 0.6246 0.6122 0.6122 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12431.87833613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.48445886
PAW double counting = 14083.24028192 -13525.43378553
entropy T*S EENTRO = 0.03633219
eigenvalues EBANDS = -779.08193844
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.20433180 eV
energy without entropy = -168.24066400 energy(sigma->0) = -168.21644254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.7694867E-05 (-0.5766937E-07)
number of electron 136.0000003 magnetization -0.0001026
augmentation part -6.8836776 magnetization -0.0001249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8962.30978535
-Hartree energ DENC = -12431.86967217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.48443550
PAW double counting = 14083.24224844 -13525.43577614
entropy T*S EENTRO = 0.03633111
eigenvalues EBANDS = -779.09060827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.20433950 eV
energy without entropy = -168.24067060 energy(sigma->0) = -168.21644987
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -89.3818 2 -89.3770 3 -89.6698 4 -90.0436 5 -89.5278
6 -89.7919 7 -89.6334 8 -89.8939 9 -89.7126 10 -89.6161
11 -89.4736 12 -89.6041 13 -89.8160 14 -89.5236 15 -89.7981
16 -89.6927 17 -89.8457 18 -89.9616 19 -90.1125 20 -89.7626
21 -89.6506 22 -89.6979 23 -89.8888 24 -89.8189 25 -89.8735
26 -89.6001 27 -90.7363 28 -89.5256 29 -89.7785 30 -89.6404
31 -89.7913 32 -89.8283 33 -37.0587 34 -37.0452 35 -78.0182
E-fermi : -0.1661 XC(G=0): -4.5438 alpha+bet : -4.7798
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0855 1.00000
2 -12.6726 1.00000
3 -11.7001 1.00000
4 -11.6249 1.00000
5 -11.2631 1.00000
6 -10.6707 1.00000
7 -10.5067 1.00000
8 -10.3494 1.00000
9 -10.2263 1.00000
10 -10.0783 1.00000
11 -9.9557 1.00000
12 -9.7931 1.00000
13 -9.1262 1.00000
14 -8.9476 1.00000
15 -8.9101 1.00000
16 -8.7602 1.00000
17 -8.4887 1.00000
18 -8.4227 1.00000
19 -8.2670 1.00000
20 -7.9230 1.00000
21 -7.7729 1.00000
22 -7.5044 1.00000
23 -7.3929 1.00000
24 -7.2634 1.00000
25 -6.8173 1.00000
26 -6.5783 1.00000
27 -6.5290 1.00000
28 -6.3000 1.00000
29 -6.2652 1.00000
30 -5.9740 1.00000
31 -5.8653 1.00000
32 -5.1611 1.00000
33 -4.9852 1.00000
34 -4.7347 1.00000
35 -4.6195 1.00000
36 -4.5180 1.00000
37 -4.3065 1.00000
38 -4.2279 1.00000
39 -4.0497 1.00000
40 -3.7808 1.00000
41 -3.6720 1.00000
42 -3.5253 1.00000
43 -3.4361 1.00000
44 -3.4047 1.00000
45 -3.2270 1.00000
46 -3.1429 1.00000
47 -3.0536 1.00000
48 -2.9973 1.00000
49 -2.8386 1.00000
50 -2.6739 1.00000
51 -2.6515 1.00000
52 -2.6224 1.00000
53 -2.4926 1.00000
54 -2.3943 1.00000
55 -2.2764 1.00000
56 -2.1945 1.00000
57 -1.9939 1.00000
58 -1.8041 1.00000
59 -1.8032 1.00000
60 -1.6039 1.00000
61 -1.5006 1.00000
62 -1.3524 1.00000
63 -1.3034 1.00000
64 -1.1044 1.00000
65 -0.9880 1.00000
66 -0.9237 1.00000
67 -0.7353 1.00022
68 -0.6266 1.00267
69 0.0708 -0.03519
70 0.2004 -0.01322
71 0.2956 -0.00261
72 0.3955 -0.00026
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71 0.4969 -0.00001
72 0.6094 -0.00000
73 0.7281 -0.00000
74 1.0104 -0.00000
75 1.0677 -0.00000
76 1.1816 -0.00000
77 1.3360 -0.00000
78 1.6088 -0.00000
79 1.6779 -0.00000
80 1.7901 -0.00000
81 1.8972 -0.00000
82 1.9750 -0.00000
83 2.0695 -0.00000
84 2.1451 -0.00000
85 2.2685 -0.00000
86 2.3383 -0.00000
87 2.5064 -0.00000
88 2.6406 -0.00000
89 2.6631 -0.00000
90 2.7096 -0.00000
91 2.7700 -0.00000
92 2.8508 -0.00000
93 2.8966 -0.00000
94 3.0139 -0.00000
95 3.0962 -0.00000
96 3.2361 -0.00000
97 3.2619 -0.00000
98 3.3298 -0.00000
99 3.4176 -0.00000
100 3.5515 -0.00000
101 3.5738 -0.00000
102 3.7238 -0.00000
103 3.7809 -0.00000
104 3.8356 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.124 26.685 -0.006 0.002 0.002 -0.012 0.005 0.003
26.685 37.241 -0.008 0.003 0.002 -0.017 0.007 0.004
-0.006 -0.008 4.281 0.000 -0.000 7.983 0.000 -0.000
0.002 0.003 0.000 4.281 0.000 0.000 7.983 0.000
0.002 0.002 -0.000 0.000 4.282 -0.000 0.000 7.985
-0.012 -0.017 7.983 0.000 -0.000 14.895 0.000 -0.000
0.005 0.007 0.000 7.983 0.000 0.000 14.897 0.000
0.003 0.004 -0.000 0.000 7.985 -0.000 0.000 14.900
pseudopotential strength for first ion, spin component: 2
19.124 26.685 -0.006 0.002 0.002 -0.012 0.005 0.003
26.685 37.241 -0.008 0.003 0.002 -0.017 0.007 0.004
-0.006 -0.008 4.281 0.000 -0.000 7.983 0.000 -0.000
0.002 0.003 0.000 4.281 0.000 0.000 7.983 0.000
0.002 0.002 -0.000 0.000 4.282 -0.000 0.000 7.985
-0.012 -0.017 7.983 0.000 -0.000 14.895 0.000 -0.000
0.005 0.007 0.000 7.983 0.000 0.000 14.897 0.000
0.003 0.004 -0.000 0.000 7.985 -0.000 0.000 14.900
total augmentation occupancy for first ion, spin component: 1
4.883 -1.780 -1.460 0.195 -0.360 0.456 -0.053 0.121
-1.780 0.924 1.135 -0.170 0.261 -0.280 0.036 -0.069
-1.460 1.135 2.359 0.044 0.053 -0.481 -0.018 -0.009
0.195 -0.170 0.044 2.354 -0.060 -0.020 -0.503 0.010
-0.360 0.261 0.053 -0.060 2.542 -0.012 0.011 -0.584
0.456 -0.280 -0.481 -0.020 -0.012 0.109 0.006 0.004
-0.053 0.036 -0.018 -0.503 0.011 0.006 0.113 -0.003
0.121 -0.069 -0.009 0.010 -0.584 0.004 -0.003 0.140
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 24.76345 24.76345 24.76345
Ewald 11634.75630-13508.48670 10836.02791 59.54366 26.60973 183.74942
Hartree 12084.51590-11218.62281 11565.94390 16.90761 -2.37600 24.82907
E(xc) -438.82406 -438.12148 -438.72501 -0.52716 -0.23178 0.13701
Local -25384.21830 23073.09968-24069.83683 -79.54983 -19.83586 -183.31904
n-local 1254.09327 1192.33679 1233.55970 12.14374 3.06019 9.64699
augment -188.01135 -183.07804 -187.35217 -0.79084 -0.02425 0.35971
Kinetic 1031.97396 1059.24097 1061.61622 0.87779 3.23657 -31.19890
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.0491564 1.1318682 25.9971700 8.6049588 10.4386106 4.2042454
in kB 18.6900454 1.1105305 25.5070764 8.4427398 10.2418239 4.1249878
external PRESSURE = 15.1025508 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.125E+02 -.275E+03 0.280E+01 0.120E+02 0.277E+03 -.367E+01 0.373E+00 -.169E+01 0.829E+00 -.293E-04 -.168E-03 -.389E-04
0.105E+02 0.288E+03 0.265E+02 -.101E+02 -.290E+03 -.259E+02 -.307E+00 0.197E+01 -.498E+00 0.204E-04 0.587E-04 0.856E-04
0.456E+01 -.148E+03 0.462E+00 -.428E+01 0.146E+03 0.524E+00 -.428E+00 0.136E+01 -.724E+00 -.268E-04 -.105E-03 -.182E-04
0.172E+01 0.217E+03 0.285E+02 -.287E+01 -.217E+03 -.285E+02 0.689E+00 0.384E-02 -.155E+00 -.112E-04 0.223E-04 0.587E-04
-.173E+01 0.127E+03 -.223E+02 0.150E+01 -.125E+03 0.220E+02 0.229E+00 -.213E+01 0.261E+00 0.757E-05 0.479E-05 0.283E-04
0.137E+01 -.584E+02 0.158E+02 -.142E+00 0.557E+02 -.156E+02 -.110E+01 0.275E+01 -.323E-01 -.291E-05 -.668E-04 0.123E-04
0.875E+01 0.126E+03 -.489E+01 -.798E+01 -.125E+03 0.440E+01 -.688E+00 -.842E+00 0.422E+00 0.496E-05 -.245E-05 -.168E-04
-.207E+01 -.463E+02 0.265E+02 0.133E+01 0.490E+02 -.265E+02 0.785E+00 -.297E+01 0.133E+00 0.177E-04 -.697E-04 0.199E-04
-.195E+02 -.270E+03 0.421E+02 0.197E+02 0.273E+03 -.438E+02 -.438E+00 -.327E+01 0.169E+01 -.639E-04 -.110E-03 0.560E-04
-.168E+01 0.253E+03 -.545E+02 0.117E+01 -.254E+03 0.538E+02 0.542E+00 0.118E+01 0.744E+00 0.349E-04 0.535E-04 -.493E-04
0.128E+02 -.215E+03 -.311E+02 -.110E+02 0.216E+03 0.300E+02 -.205E+01 -.122E+01 0.123E+01 0.678E-04 -.483E-04 0.279E-04
0.218E+01 0.303E+03 0.743E+01 -.203E+01 -.305E+03 -.998E+01 -.195E+00 0.240E+01 0.260E+01 -.465E-05 0.852E-04 -.793E-04
-.735E+00 0.150E+03 0.165E+02 -.891E+00 -.149E+03 -.172E+02 0.162E+01 -.150E+01 0.730E+00 0.239E-04 -.541E-04 -.278E-04
-.555E+00 -.129E+03 -.116E+02 0.802E+00 0.127E+03 0.114E+02 -.171E+00 0.188E+01 0.163E+00 0.479E-05 -.208E-04 0.256E-04
0.207E+01 0.108E+03 -.893E+01 -.112E+01 -.107E+03 0.764E+01 -.931E+00 -.111E+01 0.131E+01 -.149E-04 -.325E-04 -.230E-04
0.176E+01 -.108E+03 -.208E+02 -.271E+01 0.107E+03 0.217E+02 0.833E+00 0.534E+00 -.889E+00 0.394E-04 -.902E-05 -.240E-04
0.489E+01 -.195E+03 -.377E+01 -.533E+01 0.195E+03 0.285E+01 -.523E-01 0.677E-02 0.683E+00 0.278E-04 -.150E-03 -.378E-04
-.562E+01 0.231E+03 0.247E+02 0.609E+01 -.230E+03 -.241E+02 -.123E+00 -.307E+00 -.574E+00 -.302E-04 0.158E-04 0.210E-04
-.378E+00 -.190E+03 0.385E+01 0.166E+01 0.191E+03 -.369E+01 -.498E+00 -.505E+00 -.155E+00 0.361E-04 -.131E-03 -.173E-04
-.604E+01 0.167E+03 0.239E+02 0.574E+01 -.167E+03 -.244E+02 0.529E+00 0.686E+00 0.551E+00 0.274E-04 0.279E-04 0.150E-04
-.522E+01 0.154E+03 -.233E+02 0.448E+01 -.153E+03 0.231E+02 0.619E+00 -.139E+01 0.195E+00 -.797E-05 -.388E-06 -.464E-05
0.259E+01 -.753E+02 0.226E+02 -.285E+01 0.756E+02 -.229E+02 0.494E+00 -.138E-01 0.574E+00 0.126E-04 -.863E-06 0.542E-04
0.261E+01 0.104E+03 -.103E+02 -.132E+01 -.106E+03 0.990E+01 -.135E+01 0.261E+01 0.324E+00 -.451E-05 0.992E-05 0.641E-05
-.688E+01 -.856E+02 0.297E+02 0.554E+01 0.848E+02 -.307E+02 0.120E+01 -.911E-01 0.109E+01 -.155E-04 -.604E-04 0.247E-04
0.136E+03 -.195E+03 0.153E+03 -.130E+03 0.198E+03 -.148E+03 -.233E+02 -.147E+02 -.219E+02 0.125E-03 -.117E-03 0.274E-03
-.513E+01 0.269E+03 -.438E+02 0.461E+01 -.270E+03 0.438E+02 0.576E+00 0.463E+00 0.326E-01 -.270E-04 0.903E-04 -.338E-04
-.615E+02 -.176E+03 -.540E+02 0.681E+02 0.172E+03 0.530E+02 -.642E+01 0.427E+01 0.381E+00 -.140E-03 0.113E-04 -.546E-04
0.661E+01 0.299E+03 0.124E+02 -.543E+01 -.301E+03 -.154E+02 -.122E+01 0.286E+01 0.288E+01 0.297E-05 0.859E-04 -.490E-04
-.135E+01 0.122E+03 0.393E+01 0.246E+00 -.120E+03 -.542E+01 0.110E+01 -.192E+01 0.182E+01 -.389E-04 0.282E-05 -.192E-04
0.378E+01 -.105E+03 -.822E+01 -.326E+01 0.103E+03 0.929E+01 -.430E+00 0.139E+01 -.128E+01 0.216E-05 -.235E-04 -.220E-04
0.540E+00 0.104E+03 -.483E+01 0.732E+00 -.104E+03 0.319E+01 -.125E+01 -.423E-02 0.154E+01 0.297E-04 -.203E-04 -.291E-04
-.565E+01 -.975E+02 -.216E+02 0.539E+01 0.969E+02 0.231E+02 0.117E-01 0.869E+00 -.136E+01 -.439E-04 0.681E-05 -.634E-05
-.402E+01 -.592E+02 -.141E+02 0.426E+01 0.602E+02 0.114E+02 0.184E+00 0.529E+00 -.167E+01 -.463E-05 -.990E-04 -.348E-04
-.383E+01 -.588E+02 0.153E+02 0.359E+01 0.580E+02 -.125E+02 -.159E+00 -.543E+00 0.167E+01 0.221E-06 -.106E-03 0.669E-04
-.186E+02 -.496E+03 -.928E+02 0.440E+02 0.538E+03 0.127E+03 -.881E+01 -.311E+02 -.170E+02 -.124E-03 -.167E-03 -.386E-04
-----------------------------------------------------------------------------------------------
0.402E+02 0.395E+02 0.244E+02 -.142E-13 0.000E+00 -.426E-13 -.402E+02 -.395E+02 -.245E+02 -.105E-03 -.109E-02 0.152E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.08739 10.32332 1.15896 -0.170607 0.224530 -0.041567
6.53539 4.62389 4.64070 0.113166 -0.199497 0.065362
1.07645 8.85814 2.07534 -0.145994 -0.311833 0.263440
0.75292 5.56684 3.62612 -0.467586 0.217009 -0.152225
6.29696 6.51240 0.29750 -0.001685 -0.012035 -0.060437
7.31247 8.27515 5.59588 0.130490 -0.003738 0.089598
0.64191 6.55623 1.51069 0.083453 0.111099 -0.068665
1.50140 8.04482 4.18942 0.041535 -0.275667 0.082290
6.35368 10.72340 5.73657 -0.145270 0.189105 -0.050168
5.92894 4.78932 9.54458 0.033930 0.042563 0.100335
0.50816 10.00867 7.05509 -0.307160 -0.154192 0.070094
0.12733 4.05249 8.22689 -0.045027 -0.026271 0.040938
6.92051 6.10211 6.45184 -0.008773 0.035863 -0.029199
6.62474 8.68845 10.33785 0.076246 0.001615 0.044576
1.09680 6.37007 7.97256 0.023645 0.049032 0.022061
0.77995 8.54449 8.88790 -0.117326 -0.014622 -0.050156
3.23485 9.23683 1.30601 -0.492572 -0.490060 -0.237811
2.77848 5.56439 4.59618 0.356143 0.191699 -0.012185
5.23970 9.43278 2.24107 0.784196 0.097152 0.011998
4.87424 6.06462 3.72020 0.228488 0.841586 0.110511
2.51173 6.25824 0.14459 -0.117667 0.020645 -0.090936
3.31801 8.61922 5.59775 0.229268 0.224468 0.331315
4.34689 6.73518 1.55813 -0.068212 0.599880 -0.083528
5.30774 8.56205 4.36070 -0.143847 -0.812340 0.050013
2.53569 10.88800 6.09803 -16.589626 -11.345926 -17.480480
2.09386 4.58749 9.38285 0.059733 -0.039816 0.035898
4.62705 10.22661 7.25573 0.229213 -0.277120 -0.618009
4.11874 4.10507 8.18802 -0.041108 -0.078562 -0.120841
3.04454 6.46093 6.69070 -0.010563 0.115218 0.333962
2.82244 8.41337 10.02705 0.095598 -0.157364 -0.208164
5.09917 6.39641 7.85944 0.020701 -0.161939 -0.099645
4.82011 8.53631 8.85630 -0.247486 0.268312 0.215624
4.99247 13.73233 6.99119 0.427921 1.455454 -4.420729
5.10416 14.09873 5.85061 -0.398162 -1.401729 4.418722
3.34805 11.46188 6.95037 16.584946 11.077479 17.538005
-----------------------------------------------------------------------------------
total drift: 0.007789 0.002686 -0.014489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -168.2043394988 eV
energy without entropy= -168.2406706041 energy(sigma->0) = -168.21644987
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.2 %
volume of typ 2: 0.0 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.809 0.800 0.048 1.657
2 0.813 0.794 0.048 1.656
3 0.738 0.902 0.068 1.709
4 0.756 0.865 0.067 1.688
5 0.736 0.917 0.067 1.721
6 0.748 0.892 0.075 1.715
7 0.737 0.910 0.066 1.713
8 0.753 0.863 0.070 1.686
9 0.838 0.740 0.049 1.628
10 0.761 0.848 0.061 1.670
11 0.760 0.885 0.058 1.702
12 0.837 0.738 0.049 1.624
13 0.744 0.874 0.080 1.698
14 0.739 0.909 0.074 1.722
15 0.738 0.895 0.075 1.708
16 0.735 0.908 0.067 1.709
17 0.750 0.902 0.060 1.712
18 0.762 0.879 0.060 1.700
19 0.763 0.858 0.067 1.688
20 0.748 0.868 0.060 1.677
21 0.745 0.892 0.071 1.708
22 0.742 0.876 0.079 1.698
23 0.746 0.863 0.063 1.672
24 0.733 0.890 0.068 1.692
25 0.836 1.089 0.430 2.355
26 0.761 0.857 0.061 1.679
27 0.747 0.813 0.114 1.673
28 0.838 0.736 0.046 1.619
29 0.745 0.892 0.075 1.712
30 0.736 0.924 0.071 1.732
31 0.733 0.911 0.075 1.719
32 0.738 0.911 0.070 1.719
33 0.107 0.000 0.000 0.108
34 0.107 0.000 0.000 0.108
35 1.284 3.078 0.015 4.377
--------------------------------------------------
tot 25.87 30.98 2.51 59.35
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 -0.000 0.000 0.000 0.000
3 0.000 0.000 -0.000 0.000
4 -0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 -0.000 0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 0.000 -0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 -0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 -0.000 0.000 -0.000
16 0.000 0.000 -0.000 0.000
17 0.000 -0.000 -0.000 -0.000
18 -0.000 0.000 0.000 0.000
19 0.000 0.000 -0.000 0.000
20 -0.000 0.000 0.000 0.000
21 -0.000 -0.000 0.000 -0.000
22 -0.000 -0.000 -0.000 -0.000
23 -0.000 0.000 0.000 0.000
24 0.000 -0.000 -0.000 -0.000
25 0.000 0.000 0.000 0.000
26 -0.000 0.000 0.000 0.000
27 -0.000 -0.000 -0.000 -0.000
28 -0.000 0.000 0.000 0.000
29 -0.000 0.000 0.000 -0.000
30 0.000 -0.000 -0.000 -0.000
31 -0.000 -0.000 -0.000 -0.000
32 -0.000 -0.000 -0.000 -0.000
33 0.000 0.000 0.000 0.000
34 0.000 0.000 0.000 0.000
35 -0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 655269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 300.444
User time (sec): 298.120
System time (sec): 2.324
Elapsed time (sec): 300.666
Maximum memory used (kb): 1502520.
Average memory used (kb): N/A
Minor page faults: 166979
Major page faults: 0
Voluntary context switches: 5212