vasp.6.4.1 05Apr23 (build Apr 16 2023 22:46:45) complex
MD_VERSION_INFO: Compiled 2023-04-16T21:16:58-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/ncl from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.04 21:04:34
running 12 mpi-ranks, on 1 nodes
distrk: each k-point on 12 cores, 1 groups
distr: one band on NCORE= 1 cores, 12 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical spectra QuasiParticle G0W0 (SiO2)3 (P3_121) ~ (COD
PREC = Normal
ENCUT = 414.635
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
LORBIT = 10
LSORBIT = .TRUE.
INIWAV = 1
ISTART = 0
NBANDS = 348
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.02
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73
NPAR = 12
POTCAR: PAW_PBE Si_GW 04May2012
POTCAR: PAW_PBE O_GW 28Sep2005
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si_GW 04May2012
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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O_GW 28Sep2005
local pseudopotential 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
PAW_PBE Si_GW 04May2012 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0011 (will be added to EATOM!!)
PAW_PBE O_GW 28Sep2005 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0826 (will be added to EATOM!!)
POSCAR: Optical spectra QuasiParticle G0W0 (SiO2
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 0.458 0.000 0.333- 4 1.62 7 1.62 9 1.63 5 1.63
2 0.000 0.458 0.667- 8 1.62 5 1.62 6 1.63 7 1.63
3 0.542 0.542 0.000- 9 1.62 6 1.62 4 1.63 8 1.63
4 0.405 0.286 0.230- 1 1.62 3 1.63
5 0.714 0.119 0.563- 2 1.62 1 1.63
6 0.881 0.595 0.896- 3 1.62 2 1.63
7 0.119 0.714 0.437- 1 1.62 2 1.63
8 0.286 0.405 0.770- 2 1.62 3 1.63
9 0.595 0.881 0.104- 3 1.62 1 1.63
LATTYP: Found a hexagonal cell.
ALAT = 4.8137315300
C/A-ratio = 1.1095433110
Lattice vectors:
A1 = ( 4.8137315300, 0.0000000000, 0.0000000000)
A2 = ( -2.4068657600, 4.1688137900, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 5.3410436200)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 6 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_2 .
The point group associated with its full space group is D_3 .
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
hexagonal supercell.
Subroutine GETGRP returns: Found 6 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_2 .
The point group associated with its full space group is D_3 .
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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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 : 107.1817
direct lattice vectors reciprocal lattice vectors
4.813731530 0.000000000 0.000000000 0.207739047 0.119938194 0.000000000
-2.406865760 4.168813790 0.000000000 0.000000000 0.239876389 0.000000000
0.000000000 0.000000000 5.341043620 0.000000000 0.000000000 0.187229327
length of vectors
4.813731530 4.813731526 5.341043620 0.239876389 0.239876389 0.187229327
position of ions in fractional coordinates (direct lattice)
0.457816200 0.000000000 0.333333330
0.000000000 0.457816200 0.666666670
0.542183800 0.542183800 0.000000000
0.405198060 0.286474900 0.229758960
0.713525100 0.118723160 0.563092300
0.881276840 0.594801940 0.896425630
0.118723160 0.713525100 0.436907700
0.286474900 0.405198060 0.770241040
0.594801940 0.881276840 0.103574370
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 6 6 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034623174 0.019989699 0.000000000 0.166666667 0.000000000 0.000000000
0.000000000 0.039979398 0.000000000 0.000000000 0.166666667 0.000000000
0.000000000 0.000000000 0.046807332 0.000000000 0.000000000 0.250000000
Length of vectors
0.039979398 0.039979398 0.046807332
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 144 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.166667 0.000000 0.000000 1.000000
-0.166667 0.000000 0.000000 1.000000
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0.333333 0.000000 0.000000 1.000000
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0.500000 -0.000000 0.000000 1.000000
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0.500000 0.500000 -0.250000 1.000000
0.166667 0.166667 0.250000 1.000000
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-0.333333 0.166667 0.250000 1.000000
0.333333 -0.166667 -0.250000 1.000000
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0.166667 0.166667 -0.250000 1.000000
0.166667 -0.333333 0.250000 1.000000
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0.333333 -0.166667 0.250000 1.000000
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0.333333 0.166667 0.250000 1.000000
-0.333333 -0.166667 -0.250000 1.000000
-0.166667 0.500000 0.250000 1.000000
0.166667 0.500000 -0.250000 1.000000
0.500000 0.333333 0.250000 1.000000
0.500000 -0.333333 -0.250000 1.000000
-0.333333 -0.166667 0.250000 1.000000
0.333333 0.166667 -0.250000 1.000000
0.166667 0.500000 0.250000 1.000000
-0.166667 0.500000 -0.250000 1.000000
0.500000 -0.333333 0.250000 1.000000
0.500000 0.333333 -0.250000 1.000000
-0.333333 0.500000 -0.250000 1.000000
0.333333 0.500000 0.250000 1.000000
0.166667 0.333333 -0.250000 1.000000
-0.166667 -0.333333 0.250000 1.000000
0.500000 -0.166667 -0.250000 1.000000
0.500000 0.166667 0.250000 1.000000
0.333333 0.500000 -0.250000 1.000000
-0.333333 0.500000 0.250000 1.000000
-0.166667 -0.333333 -0.250000 1.000000
0.166667 0.333333 0.250000 1.000000
0.500000 0.166667 -0.250000 1.000000
0.500000 -0.166667 0.250000 1.000000
0.333333 0.333333 0.250000 1.000000
-0.333333 -0.333333 -0.250000 1.000000
-0.333333 -0.333333 0.250000 1.000000
0.333333 0.333333 -0.250000 1.000000
0.000000 0.000000 0.500000 1.000000
0.166667 0.000000 0.500000 1.000000
-0.166667 0.000000 0.500000 1.000000
0.000000 0.166667 0.500000 1.000000
0.000000 -0.166667 0.500000 1.000000
-0.166667 0.166667 0.500000 1.000000
0.166667 -0.166667 0.500000 1.000000
0.333333 0.000000 0.500000 1.000000
-0.333333 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 1.000000
0.000000 -0.333333 0.500000 1.000000
-0.333333 0.333333 0.500000 1.000000
0.333333 -0.333333 0.500000 1.000000
0.500000 -0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
0.166667 0.166667 0.500000 1.000000
-0.166667 -0.166667 0.500000 1.000000
-0.166667 0.333333 0.500000 1.000000
0.166667 -0.333333 0.500000 1.000000
-0.333333 0.166667 0.500000 1.000000
0.333333 -0.166667 0.500000 1.000000
0.333333 0.166667 0.500000 1.000000
-0.333333 -0.166667 0.500000 1.000000
-0.166667 0.500000 0.500000 1.000000
0.166667 0.500000 0.500000 1.000000
0.500000 0.333333 0.500000 1.000000
0.500000 -0.333333 0.500000 1.000000
-0.333333 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 1.000000
0.166667 0.333333 0.500000 1.000000
-0.166667 -0.333333 0.500000 1.000000
0.500000 -0.166667 0.500000 1.000000
0.500000 0.166667 0.500000 1.000000
0.333333 0.333333 0.500000 1.000000
-0.333333 -0.333333 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
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0.034623 0.019990 0.000000 1.000000
-0.034623 -0.019990 0.000000 1.000000
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0.000000 -0.079959 0.000000 1.000000
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0.069246 -0.039979 0.000000 1.000000
0.103870 0.059969 0.000000 1.000000
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0.103870 0.179907 0.000000 1.000000
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0.069246 0.079959 -0.046807 1.000000
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0.103870 0.139928 -0.046807 1.000000
-0.069246 0.079959 -0.046807 1.000000
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0.034623 0.099948 -0.046807 1.000000
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0.069246 0.119938 -0.046807 1.000000
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0.034623 -0.059969 0.093615 1.000000
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0.069246 0.079959 0.093615 1.000000
-0.069246 -0.079959 0.093615 1.000000
-0.034623 0.099948 0.093615 1.000000
0.034623 0.139928 0.093615 1.000000
0.103870 0.139928 0.093615 1.000000
0.103870 -0.019990 0.093615 1.000000
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--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 144 k-points in BZ NKDIM = 144 number of bands NBANDS= 348
number of dos NEDOS = 301 number of ions NIONS = 9
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 16128
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 7585
dimension x,y,z NGX = 24 NGY = 24 NGZ = 28
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 56
support grid NGXF= 48 NGYF= 48 NGZF= 56
ions per type = 3 6
NGX,Y,Z is equivalent to a cutoff of 8.29, 8.29, 8.72 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.58, 16.58, 17.43 a.u.
SYSTEM = Optical spectra QuasiParticle G0W0 (SiO2
POSCAR = Optical spectra QuasiParticle G0W0 (SiO2
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 = T non collinear calculations
LSORBIT = T spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 414.6 eV 30.47 Ry 5.52 a.u. 7.99 7.99 8.87*2*pi/ulx,y,z
ENINI = 414.6 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000
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= -0.530E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00
Ionic Valenz
ZVAL = 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 48.0000 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; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.02 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 = 0.72E-11 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.91 80.37
Fermi-wavevector in a.u.,A,eV,Ry = 1.252512 2.366904 21.344619 1.568785
Thomas-Fermi vector in A = 2.386408
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 10 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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non collinear 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 324
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.02
--------------------------------------------------------------------------------------------------------
energy-cutoff : 414.63
volume of cell : 107.18
direct lattice vectors reciprocal lattice vectors
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-2.406865760 4.168813790 0.000000000 0.000000000 0.239876389 0.000000000
0.000000000 0.000000000 5.341043620 0.000000000 0.000000000 0.187229327
length of vectors
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0.16666667 0.50000000 0.50000000 0.007
0.50000000 0.33333333 0.50000000 0.007
0.50000000 -0.33333333 0.50000000 0.007
-0.33333333 0.50000000 0.50000000 0.007
0.33333333 0.50000000 0.50000000 0.007
0.16666667 0.33333333 0.50000000 0.007
-0.16666667 -0.33333333 0.50000000 0.007
0.50000000 -0.16666667 0.50000000 0.007
0.50000000 0.16666667 0.50000000 0.007
0.33333333 0.33333333 0.50000000 0.007
-0.33333333 -0.33333333 0.50000000 0.007
position of ions in fractional coordinates (direct lattice)
0.45781620 0.00000000 0.33333333
0.00000000 0.45781620 0.66666667
0.54218380 0.54218380 0.00000000
0.40519806 0.28647490 0.22975896
0.71352510 0.11872316 0.56309230
0.88127684 0.59480194 0.89642563
0.11872316 0.71352510 0.43690770
0.28647490 0.40519806 0.77024104
0.59480194 0.88127684 0.10357437
position of ions in cartesian coordinates (Angst):
2.20380428 0.00000000 1.78034786
-1.10190214 1.90855049 3.56069576
1.30496363 2.26026330 0.00000000
1.26100805 1.19426051 1.22715263
3.14896756 0.49493475 3.00750054
2.81062169 2.47961853 4.78784839
-1.14585771 2.97455328 2.33354308
0.40375592 1.68919526 4.11389099
0.74210180 3.67387904 0.55319523
Euler angles ALPHA= 0.0000000 BETA= 0.0000000
transformation matrix from SAXIS to cartesian coordinates
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
transformation matrix from cartesian coordinates to SAXIS
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4006
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 4100
k-point 3 : -0.1667 0.0000 0.0000 plane waves: 4100
k-point 4 : 0.0000 0.1667 0.0000 plane waves: 4100
k-point 5 : 0.0000-0.1667 0.0000 plane waves: 4100
k-point 6 : -0.1667 0.1667 0.0000 plane waves: 4100
k-point 7 : 0.1667-0.1667 0.0000 plane waves: 4100
k-point 8 : 0.3333 0.0000 0.0000 plane waves: 4112
k-point 9 : -0.3333 0.0000 0.0000 plane waves: 4112
k-point 10 : 0.0000 0.3333 0.0000 plane waves: 4112
k-point 11 : 0.0000-0.3333 0.0000 plane waves: 4112
k-point 12 : -0.3333 0.3333 0.0000 plane waves: 4112
k-point 13 : 0.3333-0.3333 0.0000 plane waves: 4112
k-point 14 : 0.5000-0.0000 0.0000 plane waves: 4116
k-point 15 : 0.0000 0.5000 0.0000 plane waves: 4116
k-point 16 : 0.5000 0.5000 0.0000 plane waves: 4116
k-point 17 : 0.1667 0.1667 0.0000 plane waves: 4072
k-point 18 : -0.1667-0.1667 0.0000 plane waves: 4072
k-point 19 : -0.1667 0.3333 0.0000 plane waves: 4072
k-point 20 : 0.1667-0.3333 0.0000 plane waves: 4072
k-point 21 : -0.3333 0.1667 0.0000 plane waves: 4072
k-point 22 : 0.3333-0.1667 0.0000 plane waves: 4072
k-point 23 : 0.3333 0.1667 0.0000 plane waves: 4118
k-point 24 : -0.3333-0.1667 0.0000 plane waves: 4118
k-point 25 : -0.1667 0.5000 0.0000 plane waves: 4118
k-point 26 : 0.1667 0.5000 0.0000 plane waves: 4118
k-point 27 : 0.5000 0.3333 0.0000 plane waves: 4118
k-point 28 : 0.5000-0.3333 0.0000 plane waves: 4118
k-point 29 : -0.3333 0.5000 0.0000 plane waves: 4118
k-point 30 : 0.3333 0.5000 0.0000 plane waves: 4118
k-point 31 : 0.1667 0.3333 0.0000 plane waves: 4118
k-point 32 : -0.1667-0.3333 0.0000 plane waves: 4118
k-point 33 : 0.5000-0.1667 0.0000 plane waves: 4118
k-point 34 : 0.5000 0.1667 0.0000 plane waves: 4118
k-point 35 : 0.3333 0.3333 0.0000 plane waves: 4164
k-point 36 : -0.3333-0.3333 0.0000 plane waves: 4164
k-point 37 : 0.0000 0.0000 0.2500 plane waves: 4044
k-point 38 : 0.0000 0.0000-0.2500 plane waves: 4044
k-point 39 : 0.1667 0.0000 0.2500 plane waves: 4088
k-point 40 : -0.1667 0.0000-0.2500 plane waves: 4088
k-point 41 : 0.0000 0.1667 0.2500 plane waves: 4088
k-point 42 : 0.0000-0.1667-0.2500 plane waves: 4088
k-point 43 : -0.1667 0.1667 0.2500 plane waves: 4088
k-point 44 : 0.1667-0.1667-0.2500 plane waves: 4088
k-point 45 : -0.1667 0.0000 0.2500 plane waves: 4088
k-point 46 : 0.1667 0.0000-0.2500 plane waves: 4088
k-point 47 : 0.0000-0.1667 0.2500 plane waves: 4088
k-point 48 : 0.0000 0.1667-0.2500 plane waves: 4088
k-point 49 : 0.1667-0.1667 0.2500 plane waves: 4088
k-point 50 : -0.1667 0.1667-0.2500 plane waves: 4088
k-point 51 : 0.3333 0.0000 0.2500 plane waves: 4128
k-point 52 : -0.3333 0.0000-0.2500 plane waves: 4128
k-point 53 : 0.0000 0.3333 0.2500 plane waves: 4128
k-point 54 : 0.0000-0.3333-0.2500 plane waves: 4128
k-point 55 : -0.3333 0.3333 0.2500 plane waves: 4128
k-point 56 : 0.3333-0.3333-0.2500 plane waves: 4128
k-point 57 : -0.3333 0.0000 0.2500 plane waves: 4128
k-point 58 : 0.3333 0.0000-0.2500 plane waves: 4128
k-point 59 : 0.0000-0.3333 0.2500 plane waves: 4128
k-point 60 : 0.0000 0.3333-0.2500 plane waves: 4128
k-point 61 : 0.3333-0.3333 0.2500 plane waves: 4128
k-point 62 : -0.3333 0.3333-0.2500 plane waves: 4128
k-point 63 : 0.5000-0.0000 0.2500 plane waves: 4136
k-point 64 : 0.5000-0.0000-0.2500 plane waves: 4136
k-point 65 : 0.0000 0.5000 0.2500 plane waves: 4136
k-point 66 : 0.0000 0.5000-0.2500 plane waves: 4136
k-point 67 : 0.5000 0.5000 0.2500 plane waves: 4136
k-point 68 : 0.5000 0.5000-0.2500 plane waves: 4136
k-point 69 : 0.1667 0.1667 0.2500 plane waves: 4112
k-point 70 : -0.1667-0.1667-0.2500 plane waves: 4112
k-point 71 : -0.1667 0.3333 0.2500 plane waves: 4112
k-point 72 : 0.1667-0.3333-0.2500 plane waves: 4112
k-point 73 : -0.3333 0.1667 0.2500 plane waves: 4112
k-point 74 : 0.3333-0.1667-0.2500 plane waves: 4112
k-point 75 : -0.1667-0.1667 0.2500 plane waves: 4112
k-point 76 : 0.1667 0.1667-0.2500 plane waves: 4112
k-point 77 : 0.1667-0.3333 0.2500 plane waves: 4112
k-point 78 : -0.1667 0.3333-0.2500 plane waves: 4112
k-point 79 : 0.3333-0.1667 0.2500 plane waves: 4112
k-point 80 : -0.3333 0.1667-0.2500 plane waves: 4112
k-point 81 : 0.3333 0.1667 0.2500 plane waves: 4112
k-point 82 : -0.3333-0.1667-0.2500 plane waves: 4112
k-point 83 : -0.1667 0.5000 0.2500 plane waves: 4112
k-point 84 : 0.1667 0.5000-0.2500 plane waves: 4112
k-point 85 : 0.5000 0.3333 0.2500 plane waves: 4112
k-point 86 : 0.5000-0.3333-0.2500 plane waves: 4112
k-point 87 : -0.3333-0.1667 0.2500 plane waves: 4112
k-point 88 : 0.3333 0.1667-0.2500 plane waves: 4112
k-point 89 : 0.1667 0.5000 0.2500 plane waves: 4112
k-point 90 : -0.1667 0.5000-0.2500 plane waves: 4112
k-point 91 : 0.5000-0.3333 0.2500 plane waves: 4112
k-point 92 : 0.5000 0.3333-0.2500 plane waves: 4112
k-point 93 : -0.3333 0.5000-0.2500 plane waves: 4112
k-point 94 : 0.3333 0.5000 0.2500 plane waves: 4112
k-point 95 : 0.1667 0.3333-0.2500 plane waves: 4112
k-point 96 : -0.1667-0.3333 0.2500 plane waves: 4112
k-point 97 : 0.5000-0.1667-0.2500 plane waves: 4112
k-point 98 : 0.5000 0.1667 0.2500 plane waves: 4112
k-point 99 : 0.3333 0.5000-0.2500 plane waves: 4112
k-point 100 : -0.3333 0.5000 0.2500 plane waves: 4112
k-point 101 : -0.1667-0.3333-0.2500 plane waves: 4112
k-point 102 : 0.1667 0.3333 0.2500 plane waves: 4112
k-point 103 : 0.5000 0.1667-0.2500 plane waves: 4112
k-point 104 : 0.5000-0.1667 0.2500 plane waves: 4112
k-point 105 : 0.3333 0.3333 0.2500 plane waves: 4116
k-point 106 : -0.3333-0.3333-0.2500 plane waves: 4116
k-point 107 : -0.3333-0.3333 0.2500 plane waves: 4116
k-point 108 : 0.3333 0.3333-0.2500 plane waves: 4116
k-point 109 : 0.0000 0.0000 0.5000 plane waves: 4092
k-point 110 : 0.1667 0.0000 0.5000 plane waves: 4112
k-point 111 : -0.1667 0.0000 0.5000 plane waves: 4112
k-point 112 : 0.0000 0.1667 0.5000 plane waves: 4112
k-point 113 : 0.0000-0.1667 0.5000 plane waves: 4112
k-point 114 : -0.1667 0.1667 0.5000 plane waves: 4112
k-point 115 : 0.1667-0.1667 0.5000 plane waves: 4112
k-point 116 : 0.3333 0.0000 0.5000 plane waves: 4116
k-point 117 : -0.3333 0.0000 0.5000 plane waves: 4116
k-point 118 : 0.0000 0.3333 0.5000 plane waves: 4116
k-point 119 : 0.0000-0.3333 0.5000 plane waves: 4116
k-point 120 : -0.3333 0.3333 0.5000 plane waves: 4116
k-point 121 : 0.3333-0.3333 0.5000 plane waves: 4116
k-point 122 : 0.5000-0.0000 0.5000 plane waves: 4104
k-point 123 : 0.0000 0.5000 0.5000 plane waves: 4104
k-point 124 : 0.5000 0.5000 0.5000 plane waves: 4104
k-point 125 : 0.1667 0.1667 0.5000 plane waves: 4124
k-point 126 : -0.1667-0.1667 0.5000 plane waves: 4124
k-point 127 : -0.1667 0.3333 0.5000 plane waves: 4124
k-point 128 : 0.1667-0.3333 0.5000 plane waves: 4124
k-point 129 : -0.3333 0.1667 0.5000 plane waves: 4124
k-point 130 : 0.3333-0.1667 0.5000 plane waves: 4124
k-point 131 : 0.3333 0.1667 0.5000 plane waves: 4124
k-point 132 : -0.3333-0.1667 0.5000 plane waves: 4124
k-point 133 : -0.1667 0.5000 0.5000 plane waves: 4124
k-point 134 : 0.1667 0.5000 0.5000 plane waves: 4124
k-point 135 : 0.5000 0.3333 0.5000 plane waves: 4124
k-point 136 : 0.5000-0.3333 0.5000 plane waves: 4124
k-point 137 : -0.3333 0.5000 0.5000 plane waves: 4124
k-point 138 : 0.3333 0.5000 0.5000 plane waves: 4124
k-point 139 : 0.1667 0.3333 0.5000 plane waves: 4124
k-point 140 : -0.1667-0.3333 0.5000 plane waves: 4124
k-point 141 : 0.5000-0.1667 0.5000 plane waves: 4124
k-point 142 : 0.5000 0.1667 0.5000 plane waves: 4124
k-point 143 : 0.3333 0.3333 0.5000 plane waves: 4068
k-point 144 : -0.3333-0.3333 0.5000 plane waves: 4068
maximum and minimum number of plane-waves per node : 4164 4006
maximum number of plane-waves: 4164
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 9
IXMIN= -8 IYMIN= -8 IZMIN= -9
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 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 416402. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 86894. kBytes
fftplans : 850. kBytes
grid : 4644. kBytes
one-center: 559. kBytes
wavefun : 293455. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 17
(NGX = 48 NGY = 48 NGZ = 56)
gives a total of 3825 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 48.0000000 magnetization 9.0000000 9.0000000 9.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 580 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.373
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :104820
total energy-change (2. order) : 0.5022934E+03 (-0.1277945E+04)
number of electron 48.0000000 magnetization 9.0000000 9.0000000 9.0000000
augmentation part 48.0000000 magnetization 9.0000000 9.0000000 9.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -868.44457900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.43688804
PAW double counting = 2340.73622849 -2298.11528805
entropy T*S EENTRO = -0.00051144
eigenvalues EBANDS = 191.17992084
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 502.29335331 eV
energy without entropy = 502.29386475 energy(sigma->0) = 502.29360903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :122364
total energy-change (2. order) :-0.5415295E+03 (-0.3949524E+03)
number of electron 48.0000000 magnetization 9.0000000 9.0000000 9.0000000
augmentation part 48.0000000 magnetization 9.0000000 9.0000000 9.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -868.44457900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.43688804
PAW double counting = 2340.73622849 -2298.11528805
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -350.35011008
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.23616617 eV
energy without entropy = -39.23616617 energy(sigma->0) = -39.23616617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :130608
total energy-change (2. order) :-0.2983879E+02 (-0.2944791E+02)
number of electron 48.0000000 magnetization 9.0000000 9.0000000 9.0000000
augmentation part 48.0000000 magnetization 9.0000000 9.0000000 9.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -868.44457900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.43688804
PAW double counting = 2340.73622849 -2298.11528805
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -380.18890041
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.07495650 eV
energy without entropy = -69.07495650 energy(sigma->0) = -69.07495650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :139440
total energy-change (2. order) :-0.9070983E+00 (-0.9062033E+00)
number of electron 48.0000000 magnetization 9.0000000 9.0000000 9.0000000
augmentation part 48.0000000 magnetization 9.0000000 9.0000000 9.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -868.44457900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.43688804
PAW double counting = 2340.73622849 -2298.11528805
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -381.09599873
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.98205481 eV
energy without entropy = -69.98205481 energy(sigma->0) = -69.98205481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.529 0.809 0.441 1.779
2 0.529 0.809 0.441 1.779
3 0.529 0.809 0.441 1.779
4 1.585 4.033 0.000 5.618
5 1.585 4.033 0.000 5.618
6 1.585 4.033 0.000 5.618
7 1.585 4.033 0.000 5.618
8 1.585 4.033 0.000 5.618
9 1.585 4.033 0.000 5.618
--------------------------------------------------
tot 11.100 26.626 1.323 39.049
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.008 -0.011 -0.004 -0.023
2 -0.008 -0.011 -0.004 -0.023
3 -0.008 -0.011 -0.004 -0.023
4 0.007 0.042 0.000 0.049
5 0.007 0.042 0.000 0.049
6 0.007 0.042 0.000 0.049
7 0.007 0.042 0.000 0.049
8 0.007 0.042 0.000 0.049
9 0.007 0.042 0.000 0.049
--------------------------------------------------
tot 0.019 0.218 -0.013 0.224
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.008 -0.011 -0.004 -0.023
2 -0.008 -0.011 -0.004 -0.023
3 -0.008 -0.011 -0.004 -0.023
4 0.007 0.042 0.000 0.049
5 0.007 0.042 0.000 0.049
6 0.007 0.042 0.000 0.049
7 0.007 0.042 0.000 0.049
8 0.007 0.042 0.000 0.049
9 0.007 0.042 0.000 0.049
--------------------------------------------------
tot 0.019 0.218 -0.013 0.224
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.008 -0.011 -0.004 -0.023
2 -0.008 -0.011 -0.004 -0.023
3 -0.008 -0.011 -0.004 -0.023
4 0.007 0.042 0.000 0.049
5 0.007 0.042 0.000 0.049
6 0.007 0.042 0.000 0.049
7 0.007 0.042 0.000 0.049
8 0.007 0.042 0.000 0.049
9 0.007 0.042 0.000 0.049
--------------------------------------------------
tot 0.019 0.218 -0.013 0.224
--------------------------------------------
eigenvalue-minimisations :152460
total energy-change (2. order) :-0.5621115E-01 (-0.5620588E-01)
number of electron 47.9999891 magnetization 0.6405047 0.6405047 0.6405047
augmentation part 4.1748613 magnetization 0.7454690 0.7454717 0.7454709
Broyden mixing:
rms(total) = 0.33928E+01 rms(broyden)= 0.33911E+01
rms(prec ) = 0.44622E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -868.44457900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.43688804
PAW double counting = 2340.73622849 -2298.11528805
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -381.15220988
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.03826596 eV
energy without entropy = -70.03826596 energy(sigma->0) = -70.03826596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :110712
total energy-change (2. order) : 0.6024788E+00 (-0.2010238E+00)
number of electron 47.9999913 magnetization 0.0820035 0.0820036 0.0820035
augmentation part 3.1378162 magnetization -0.0224170 -0.0224279 -0.0224176
Broyden mixing:
rms(total) = 0.82482E+00 rms(broyden)= 0.82429E+00
rms(prec ) = 0.10144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8400
0.8400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -971.04399200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 149.56529349
PAW double counting = 2824.56343813 -2784.65224995
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -279.36897123
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.43578712 eV
energy without entropy = -69.43578712 energy(sigma->0) = -69.43578712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :110628
total energy-change (2. order) :-0.1416888E+01 (-0.9054703E-01)
number of electron 47.9999914 magnetization -0.0129054 -0.0129052 -0.0129053
augmentation part 3.1069669 magnetization -0.0122189 -0.0122457 -0.0122237
Broyden mixing:
rms(total) = 0.38159E+00 rms(broyden)= 0.38155E+00
rms(prec ) = 0.54165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
0.9585 0.9585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -980.85626935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 149.31441546
PAW double counting = 2989.19751962 -2949.85728913
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -270.15174596
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.85267491 eV
energy without entropy = -70.85267491 energy(sigma->0) = -70.85267491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :140004
total energy-change (2. order) : 0.1278907E-01 (-0.1004857E-01)
number of electron 47.9999913 magnetization -0.0160549 -0.0160551 -0.0160550
augmentation part 3.1230475 magnetization -0.0137925 -0.0137075 -0.0137721
Broyden mixing:
rms(total) = 0.19604E+00 rms(broyden)= 0.19603E+00
rms(prec ) = 0.28021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
1.7147 0.8814 0.8814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -985.61056584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 149.69686320
PAW double counting = 3121.80014026 -3082.92759276
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -265.29942515
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.83988584 eV
energy without entropy = -70.83988584 energy(sigma->0) = -70.83988584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :123840
total energy-change (2. order) :-0.1342721E-01 (-0.3784865E-02)
number of electron 47.9999913 magnetization -0.0049436 -0.0049438 -0.0049438
augmentation part 3.1266732 magnetization -0.0061020 -0.0063189 -0.0061324
Broyden mixing:
rms(total) = 0.60546E-01 rms(broyden)= 0.60535E-01
rms(prec ) = 0.67217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
2.4638 1.0173 0.9501 0.6756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -991.25173741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.17172096
PAW double counting = 3247.20415966 -3208.79044508
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -259.68770563
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.85331304 eV
energy without entropy = -70.85331304 energy(sigma->0) = -70.85331304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.619 0.961 0.507 2.087
2 0.619 0.961 0.507 2.087
3 0.619 0.961 0.507 2.087
4 1.531 3.651 0.000 5.182
5 1.531 3.651 0.000 5.182
6 1.531 3.651 0.000 5.182
7 1.531 3.651 0.000 5.182
8 1.531 3.651 0.000 5.182
9 1.531 3.651 0.000 5.182
--------------------------------------------------
tot 11.043 24.789 1.521 37.353
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
--------------------------------------------------
tot -0.000 0.002 0.000 0.001
magnetization (y)
# 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
--------------------------------------------------
tot -0.000 0.001 0.000 0.001
magnetization (z)
# 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
--------------------------------------------------
tot -0.000 0.002 0.000 0.001
--------------------------------------------
eigenvalue-minimisations :130308
total energy-change (2. order) : 0.4209384E-02 (-0.4646758E-03)
number of electron 47.9999913 magnetization 0.0000825 0.0000825 0.0000825
augmentation part 3.1253870 magnetization 0.0004312 0.0003903 0.0004332
Broyden mixing:
rms(total) = 0.12495E-01 rms(broyden)= 0.12481E-01
rms(prec ) = 0.17179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.5227 1.0374 0.9656 0.7857 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -992.18581243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.24342309
PAW double counting = 3257.83834290 -3219.49455149
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -258.75120018
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.84910366 eV
energy without entropy = -70.84910366 energy(sigma->0) = -70.84910366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :133416
total energy-change (2. order) :-0.4728623E-03 (-0.3809013E-04)
number of electron 47.9999913 magnetization 0.0014676 0.0014676 0.0014676
augmentation part 3.1243938 magnetization 0.0013785 0.0013773 0.0013767
Broyden mixing:
rms(total) = 0.71137E-02 rms(broyden)= 0.71130E-02
rms(prec ) = 0.96816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
2.5740 1.3426 0.9817 0.9817 0.7228 0.6312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -992.36932086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.25648961
PAW double counting = 3253.85605477 -3215.51224477
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -258.58124972
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.84957652 eV
energy without entropy = -70.84957652 energy(sigma->0) = -70.84957652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :114648
total energy-change (2. order) :-0.2015791E-03 (-0.9967365E-05)
number of electron 47.9999913 magnetization 0.0002783 0.0002783 0.0002783
augmentation part 3.1246061 magnetization 0.0001881 0.0001857 0.0001896
Broyden mixing:
rms(total) = 0.25421E-02 rms(broyden)= 0.25419E-02
rms(prec ) = 0.35137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
2.7631 2.3335 1.0089 1.0089 0.8803 0.6989 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -992.43854071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.26131237
PAW double counting = 3249.82429168 -3211.47790916
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -258.51962671
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.84977810 eV
energy without entropy = -70.84977810 energy(sigma->0) = -70.84977810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :127176
total energy-change (2. order) :-0.5917528E-04 (-0.1859071E-05)
number of electron 47.9999913 magnetization -0.0000619 -0.0000619 -0.0000619
augmentation part 3.1248953 magnetization -0.0000650 -0.0000590 -0.0000613
Broyden mixing:
rms(total) = 0.61317E-03 rms(broyden)= 0.61253E-03
rms(prec ) = 0.98255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
2.8378 2.4754 1.0079 1.0036 1.0036 0.7958 0.6844 0.6309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -992.45482018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.26194146
PAW double counting = 3247.83229473 -3209.48411094
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -258.50583679
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.84983728 eV
energy without entropy = -70.84983728 energy(sigma->0) = -70.84983728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :126768
total energy-change (2. order) :-0.3381236E-05 (-0.2100459E-06)
number of electron 47.9999913 magnetization -0.0000395 -0.0000395 -0.0000395
augmentation part 3.1248737 magnetization -0.0000380 -0.0000363 -0.0000380
Broyden mixing:
rms(total) = 0.28918E-03 rms(broyden)= 0.28914E-03
rms(prec ) = 0.50538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
2.8458 2.4969 1.2024 1.0177 1.0177 0.9117 0.7466 0.6718 0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -992.46941543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.26258685
PAW double counting = 3247.68620959 -3209.33806290
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -258.49185320
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.84984066 eV
energy without entropy = -70.84984066 energy(sigma->0) = -70.84984066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.619 0.961 0.507 2.088
2 0.619 0.961 0.507 2.088
3 0.619 0.961 0.507 2.088
4 1.531 3.651 0.000 5.181
5 1.531 3.651 0.000 5.181
6 1.531 3.651 0.000 5.181
7 1.531 3.651 0.000 5.181
8 1.531 3.651 0.000 5.181
9 1.531 3.651 0.000 5.181
--------------------------------------------------
tot 11.042 24.788 1.521 37.351
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
--------------------------------------------------
tot -0.000 0.000 -0.000 0.000
magnetization (y)
# 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
--------------------------------------------------
tot -0.000 0.000 -0.000 -0.000
magnetization (z)
# 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
--------------------------------------------------
tot -0.000 0.000 -0.000 -0.000
--------------------------------------------
eigenvalue-minimisations :127980
total energy-change (2. order) :-0.8917186E-06 (-0.3856240E-07)
number of electron 47.9999913 magnetization 0.0000026 0.0000026 0.0000026
augmentation part 3.1248567 magnetization 0.0000097 0.0000071 0.0000083
Broyden mixing:
rms(total) = 0.12057E-03 rms(broyden)= 0.12054E-03
rms(prec ) = 0.17142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
2.9040 2.5060 2.0231 1.0662 0.9883 0.9883 0.8553 0.7206 0.6246 0.6601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -992.48316095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.26321417
PAW double counting = 3247.70782593 -3209.35987128
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -258.47854387
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.84984155 eV
energy without entropy = -70.84984155 energy(sigma->0) = -70.84984155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :127152
total energy-change (2. order) :-0.1448216E-06 (-0.7445776E-08)
number of electron 47.9999913 magnetization 0.0000028 0.0000028 0.0000028
augmentation part 3.1248684 magnetization 0.0000020 0.0000021 0.0000020
Broyden mixing:
rms(total) = 0.47462E-04 rms(broyden)= 0.47445E-04
rms(prec ) = 0.75536E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
2.9352 2.5174 2.1638 1.0856 1.0051 1.0051 0.9209 0.7857 0.7173 0.6254
0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -992.48549515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.26329267
PAW double counting = 3247.72579388 -3209.37787089
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -258.47625665
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.84984169 eV
energy without entropy = -70.84984169 energy(sigma->0) = -70.84984169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :127200
total energy-change (2. order) :-0.1415265E-07 (-0.1047240E-08)
number of electron 47.9999913 magnetization 0.0000004 0.0000004 0.0000004
augmentation part 3.1248726 magnetization -0.0000004 -0.0000000 -0.0000003
Broyden mixing:
rms(total) = 0.25342E-04 rms(broyden)= 0.25339E-04
rms(prec ) = 0.34721E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3525
2.9955 2.5335 2.2874 1.7905 1.0570 0.9927 0.9927 0.8818 0.7344 0.6886
0.6268 0.6492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -992.48560733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.26328862
PAW double counting = 3247.73908783 -3209.39117071
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -258.47613456
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.84984171 eV
energy without entropy = -70.84984171 energy(sigma->0) = -70.84984171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :111252
total energy-change (2. order) :-0.3543391E-08 (-0.2457090E-09)
number of electron 47.9999913 magnetization 0.0000004 0.0000004 0.0000004
augmentation part 3.1248726 magnetization -0.0000004 -0.0000000 -0.0000003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 82.68347625
Ewald energy TEWEN = -1994.15742077
-Hartree energ DENC = -992.48606514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.26331492
PAW double counting = 3247.75093861 -3209.40303413
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -258.47569043
atomic energy EATOM = 2902.97463896
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.84984171 eV
energy without entropy = -70.84984171 energy(sigma->0) = -70.84984171
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1243 0.7215
(the norm of the test charge is 1.0000)
1 -69.6665 2 -69.6665 3 -69.6663 4 -72.1324 5 -72.1321
6 -72.1326 7 -72.1321 8 -72.1324 9 -72.1326
E-fermi : 1.5830 XC(G=0): -9.5626 alpha+bet :-10.6989
Fermi energy: 1.5829744966
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.0574 1.00000
2 -18.0574 1.00000
3 -16.4858 1.00000
4 -16.4858 1.00000
5 -16.4856 1.00000
6 -16.4856 1.00000
7 -15.8338 1.00000
8 -15.8338 1.00000
9 -15.8307 1.00000
10 -15.8307 1.00000
11 -15.7637 1.00000
12 -15.7637 1.00000
13 -6.6096 1.00000
14 -6.6096 1.00000
15 -6.6091 1.00000
16 -6.6091 1.00000
17 -4.0237 1.00000
18 -4.0237 1.00000
19 -3.8920 1.00000
20 -3.8920 1.00000
21 -3.7067 1.00000
22 -3.7067 1.00000
23 -3.7012 1.00000
24 -3.7012 1.00000
25 -1.6065 1.00000
26 -1.6065 1.00000
27 -1.6059 1.00000
28 -1.6059 1.00000
29 -1.2077 1.00000
30 -1.2077 1.00000
31 -1.0153 1.00000
32 -1.0153 1.00000
33 0.0153 1.00000
34 0.0153 1.00000
35 0.0302 1.00000
36 0.0302 1.00000
37 0.1511 1.00000
38 0.1511 1.00000
39 0.2973 1.00000
40 0.2973 1.00000
41 0.3028 1.00000
42 0.3028 1.00000
43 0.3252 1.00000
44 0.3252 1.00000
45 1.1454 1.00000
46 1.1454 1.00000
47 1.1544 1.00000
48 1.1544 1.00000
49 7.3676 0.00000
50 7.3676 0.00000
51 10.6254 0.00000
52 10.6254 0.00000
53 10.6411 0.00000
54 10.6411 0.00000
55 11.5498 0.00000
56 11.5498 0.00000
57 11.5549 0.00000
58 11.5549 0.00000
59 12.6184 0.00000
60 12.6184 0.00000
61 13.0643 0.00000
62 13.0643 0.00000
63 13.4441 0.00000
64 13.4441 0.00000
65 13.4476 0.00000
66 13.4476 0.00000
67 13.9653 0.00000
68 13.9653 0.00000
69 14.4205 0.00000
70 14.4205 0.00000
71 14.4290 0.00000
72 14.4290 0.00000
73 14.5729 0.00000
74 14.5729 0.00000
75 16.4138 0.00000
76 16.4138 0.00000
77 16.4212 0.00000
78 16.4212 0.00000
79 17.0839 0.00000
80 17.0839 0.00000
81 17.0853 0.00000
82 17.0853 0.00000
83 17.1301 0.00000
84 17.1301 0.00000
85 18.7122 0.00000
86 18.7122 0.00000
87 18.7133 0.00000
88 18.7133 0.00000
89 19.8797 0.00000
90 19.8797 0.00000
91 19.8841 0.00000
92 19.8841 0.00000
93 19.8867 0.00000
94 19.8867 0.00000
95 22.1255 0.00000
96 22.1255 0.00000
97 22.1276 0.00000
98 22.1276 0.00000
99 22.8229 0.00000
100 22.8229 0.00000
101 23.1209 0.00000
102 23.1209 0.00000
103 23.1261 0.00000
104 23.1261 0.00000
105 23.3564 0.00000
106 23.3564 0.00000
107 25.8314 0.00000
108 25.8314 0.00000
109 25.8319 0.00000
110 25.8319 0.00000
111 25.9978 0.00000
112 25.9978 0.00000
113 26.3772 0.00000
114 26.3772 0.00000
115 26.3787 0.00000
116 26.3787 0.00000
117 27.0500 0.00000
118 27.0500 0.00000
119 27.1697 0.00000
120 27.1697 0.00000
121 28.4451 0.00000
122 28.4451 0.00000
123 28.4556 0.00000
124 28.4556 0.00000
125 28.7513 0.00000
126 28.7513 0.00000
127 29.4843 0.00000
128 29.4843 0.00000
129 29.4912 0.00000
130 29.4912 0.00000
131 29.7726 0.00000
132 29.7726 0.00000
133 29.7754 0.00000
134 29.7754 0.00000
135 29.8744 0.00000
136 29.8744 0.00000
137 31.5583 0.00000
138 31.5583 0.00000
139 31.7183 0.00000
140 31.7183 0.00000
141 32.0149 0.00000
142 32.0149 0.00000
143 32.0154 0.00000
144 32.0154 0.00000
145 33.6459 0.00000
146 33.6459 0.00000
147 33.6505 0.00000
148 33.6505 0.00000
149 34.5064 0.00000
150 34.5064 0.00000
151 34.5081 0.00000
152 34.5081 0.00000
153 34.5703 0.00000
154 34.5703 0.00000
155 34.9687 0.00000
156 34.9687 0.00000
157 34.9700 0.00000
158 34.9700 0.00000
159 35.0145 0.00000
160 35.0145 0.00000
161 35.1642 0.00000
162 35.1642 0.00000
163 35.8722 0.00000
164 35.8722 0.00000
165 35.9087 0.00000
166 35.9087 0.00000
167 35.9100 0.00000
168 35.9100 0.00000
169 37.7942 0.00000
170 37.7942 0.00000
171 38.3340 0.00000
172 38.3340 0.00000
173 38.3406 0.00000
174 38.3406 0.00000
175 39.7028 0.00000
176 39.7028 0.00000
177 39.7057 0.00000
178 39.7057 0.00000
179 40.2034 0.00000
180 40.2034 0.00000
181 40.2863 0.00000
182 40.2863 0.00000
183 40.2875 0.00000
184 40.2875 0.00000
185 40.8558 0.00000
186 40.8558 0.00000
187 40.8567 0.00000
188 40.8567 0.00000
189 40.9602 0.00000
190 40.9602 0.00000
191 41.1307 0.00000
192 41.1307 0.00000
193 42.3015 0.00000
194 42.3015 0.00000
195 42.3026 0.00000
196 42.3026 0.00000
197 43.1978 0.00000
198 43.1978 0.00000
199 43.4121 0.00000
200 43.4121 0.00000
201 43.7386 0.00000
202 43.7386 0.00000
203 43.7410 0.00000
204 43.7410 0.00000
205 44.6753 0.00000
206 44.6753 0.00000
207 46.1491 0.00000
208 46.1492 0.00000
209 46.1500 0.00000
210 46.1500 0.00000
211 46.6400 0.00000
212 46.6400 0.00000
213 47.1044 0.00000
214 47.1044 0.00000
215 47.1048 0.00000
216 47.1048 0.00000
217 47.9183 0.00000
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-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
-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
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
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 ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.619 0.961 0.507 2.088
2 0.619 0.961 0.507 2.088
3 0.619 0.961 0.507 2.088
4 1.531 3.651 0.000 5.181
5 1.531 3.651 0.000 5.181
6 1.531 3.651 0.000 5.181
7 1.531 3.651 0.000 5.181
8 1.531 3.651 0.000 5.181
9 1.531 3.651 0.000 5.181
--------------------------------------------------
tot 11.042 24.788 1.521 37.351
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
--------------------------------------------------
tot -0.000 -0.000 -0.000 -0.000
magnetization (y)
# 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
--------------------------------------------------
tot -0.000 -0.000 -0.000 -0.000
magnetization (z)
# 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
--------------------------------------------------
tot -0.000 -0.000 -0.000 -0.000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 82.68348 82.68348 82.68348
Ewald -688.53027 -688.53027 -617.10068 -0.00000 0.00000 -0.00000
Hartree 318.34341 318.34747 355.79548 0.00352 -0.00088 0.00153
E(xc) -224.65797 -224.65693 -224.57360 0.00089 -0.00006 0.00011
Local -358.32931 -358.35740 -465.34409 -0.02432 0.00114 -0.00197
n-local -77.70355 -77.74130 -77.03290 -0.03270 -0.00007 0.00011
augment 24.02390 24.02111 23.85463 -0.00242 0.00006 -0.00009
Kinetic 923.49564 923.49195 921.04682 -0.00320 0.00080 -0.00138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.6746742 -0.7419068 -0.6708691 -0.0582254 0.0009806 -0.0016984
in kB -10.0851927 -11.0902013 -10.0283133 -0.8703668 0.0146583 -0.0253880
external PRESSURE = -10.4012358 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 414.63
volume of cell : 107.18
direct lattice vectors reciprocal lattice vectors
4.813731530 0.000000000 0.000000000 0.207739047 0.119938194 0.000000000
-2.406865760 4.168813790 0.000000000 0.000000000 0.239876389 0.000000000
0.000000000 0.000000000 5.341043620 0.000000000 0.000000000 0.187229327
length of vectors
4.813731530 4.813731526 5.341043620 0.239876389 0.239876389 0.187229327
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.276E+01 0.170E-03 0.943E-03 -.254E+01 0.254E-05 0.599E-05 -.200E+00 0.520E-03 -.882E-03 -.689E-05 0.362E-06 -.173E-05
-.138E+01 0.239E+01 -.943E-03 0.127E+01 -.220E+01 -.575E-05 0.100E+00 -.173E+00 0.882E-03 0.373E-05 -.579E-05 0.171E-05
-.138E+01 -.239E+01 0.247E-06 0.127E+01 0.220E+01 -.238E-06 0.100E+00 0.174E+00 -.368E-07 0.267E-05 0.464E-05 0.390E-07
0.707E+02 0.380E+01 -.351E+02 -.909E+02 -.101E+01 0.481E+02 0.202E+02 -.277E+01 -.129E+02 -.552E-04 -.277E-04 0.446E-04
-.386E+02 0.593E+02 -.352E+02 0.463E+02 -.782E+02 0.481E+02 -.771E+01 0.189E+02 -.129E+02 0.436E-04 -.336E-04 0.460E-04
-.320E+02 -.631E+02 -.351E+02 0.446E+02 0.792E+02 0.481E+02 -.125E+02 -.161E+02 -.129E+02 0.182E-04 0.572E-04 0.455E-04
0.707E+02 -.380E+01 0.352E+02 -.909E+02 0.101E+01 -.481E+02 0.202E+02 0.277E+01 0.129E+02 -.510E-04 0.210E-04 -.461E-04
-.320E+02 0.631E+02 0.351E+02 0.446E+02 -.792E+02 -.481E+02 -.125E+02 0.161E+02 0.129E+02 0.343E-05 -.616E-04 -.446E-04
-.386E+02 -.593E+02 0.351E+02 0.463E+02 0.782E+02 -.481E+02 -.771E+01 -.189E+02 0.129E+02 0.404E-04 0.444E-04 -.455E-04
-----------------------------------------------------------------------------------------------
-.465E-03 -.805E-03 0.127E-06 0.497E-13 -.142E-13 0.213E-13 0.565E-03 0.979E-03 0.680E-07 -.103E-05 -.112E-05 -.437E-07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.20380 0.00000 1.78035 0.017911 0.000674 0.000065
-1.10190 1.90855 3.56070 -0.008372 0.015848 -0.000065
1.30496 2.26026 0.00000 -0.008985 -0.015563 -0.000000
1.26101 1.19426 1.22715 -0.032291 0.022604 0.022000
3.14897 0.49493 3.00750 -0.003898 -0.040554 0.018109
2.81062 2.47962 4.78785 0.035415 0.017758 0.023365
-1.14586 2.97455 2.33354 -0.033172 -0.023653 -0.018109
0.40376 1.68920 4.11389 0.035721 -0.016663 -0.022000
0.74210 3.67388 0.55320 -0.002328 0.039549 -0.023365
-----------------------------------------------------------------------------------
total drift: 0.000100 0.000173 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -70.8498417108 eV
energy without entropy= -70.8498417108 energy(sigma->0) = -70.84984171
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
Spin-Orbit-Coupling matrix elements
Ion: 1 E_soc: -0.0002779
l= 1
0.0000000 -0.0000464 -0.0000462
-0.0000464 0.0000000 -0.0000459
-0.0000462 -0.0000459 0.0000000
l= 2
0.0000000 -0.0000001 0.0000000 -0.0000001 -0.0000001
-0.0000001 0.0000000 -0.0000000 -0.0000001 -0.0000000
0.0000000 -0.0000000 0.0000000 -0.0000001 0.0000000
-0.0000001 -0.0000001 -0.0000001 0.0000000 0.0000000
-0.0000001 -0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 2 E_soc: -0.0002779
l= 1
0.0000000 -0.0000461 -0.0000462
-0.0000461 0.0000000 -0.0000463
-0.0000462 -0.0000463 0.0000000
l= 2
0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000001
-0.0000000 0.0000000 -0.0000001 -0.0000001 -0.0000001
0.0000000 -0.0000001 0.0000000 -0.0000000 0.0000000
-0.0000000 -0.0000001 -0.0000000 0.0000000 -0.0000001
-0.0000001 -0.0000001 0.0000000 -0.0000001 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 3 E_soc: -0.0002779
l= 1
0.0000000 -0.0000461 -0.0000462
-0.0000461 0.0000000 -0.0000463
-0.0000462 -0.0000463 0.0000000
l= 2
0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000001
-0.0000000 0.0000000 -0.0000001 -0.0000001 -0.0000001
0.0000000 -0.0000001 0.0000000 -0.0000000 0.0000000
-0.0000000 -0.0000001 -0.0000000 0.0000000 -0.0000001
-0.0000001 -0.0000001 0.0000000 -0.0000001 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 4 E_soc: -0.0001829
l= 1
0.0000000 -0.0000310 -0.0000305
-0.0000310 0.0000000 -0.0000299
-0.0000305 -0.0000299 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 5 E_soc: -0.0001830
l= 1
0.0000000 -0.0000306 -0.0000305
-0.0000306 0.0000000 -0.0000303
-0.0000305 -0.0000303 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 6 E_soc: -0.0001829
l= 1
0.0000000 -0.0000297 -0.0000305
-0.0000297 0.0000000 -0.0000312
-0.0000305 -0.0000312 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 7 E_soc: -0.0001830
l= 1
0.0000000 -0.0000310 -0.0000305
-0.0000310 0.0000000 -0.0000299
-0.0000305 -0.0000299 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 8 E_soc: -0.0001829
l= 1
0.0000000 -0.0000297 -0.0000305
-0.0000297 0.0000000 -0.0000312
-0.0000305 -0.0000312 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 9 E_soc: -0.0001829
l= 1
0.0000000 -0.0000306 -0.0000305
-0.0000306 0.0000000 -0.0000303
-0.0000305 -0.0000303 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
total charge
# of ion s p d tot
------------------------------------------
1 0.619 0.961 0.507 2.088
2 0.619 0.961 0.507 2.088
3 0.619 0.961 0.507 2.088
4 1.531 3.651 0.000 5.181
5 1.531 3.651 0.000 5.181
6 1.531 3.651 0.000 5.181
7 1.531 3.651 0.000 5.181
8 1.531 3.651 0.000 5.181
9 1.531 3.651 0.000 5.181
--------------------------------------------------
tot 11.042 24.788 1.521 37.351
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
--------------------------------------------------
tot -0.000 -0.000 -0.000 -0.000
magnetization (y)
# 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
--------------------------------------------------
tot -0.000 -0.000 -0.000 -0.000
magnetization (z)
# 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
--------------------------------------------------
tot -0.000 -0.000 -0.000 -0.000
total amount of memory used by VASP MPI-rank0 416402. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 86894. kBytes
fftplans : 850. kBytes
grid : 4644. kBytes
one-center: 559. kBytes
wavefun : 293455. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1139.275
User time (sec): 1130.155
System time (sec): 9.119
Elapsed time (sec): 1139.949
Maximum memory used (kb): 513760.
Average memory used (kb): N/A
Minor page faults: 14401
Major page faults: 18
Voluntary context switches: 96