paper/data/GaAs/PBEsol_SoC/OUTCAR
vasp.5.4.1 24Jun15 (build Nov 25 2015 16:39:35) complex
executed on CrayXC-Intel date 2016.10.08 20:32:09
running on 24 total cores
distrk: each k-point on 24 cores, 1 groups
distr: one band on NCORES_PER_BAND= 24 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Ga_d 06Jul2010
POTCAR: PAW_PBE As 22Sep2009
-----------------------------------------------------------------------------
| |
| 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= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| 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 Ga_d 06Jul2010
VRHFIN =Ga: s2p1
LEXCH = PE
EATOM = 2148.8298 eV, 157.9345 Ry
TITEL = PAW_PBE Ga_d 06Jul2010
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.700 partial core radius
POMASS = 69.723; ZVAL = 13.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
ENMAX = 282.691; ENMIN = 212.018 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 490.690
DEXC = 0.000
RMAX = 2.341 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.413 radius for radial grids
RDEPT = 1.856 core radius for aug-charge
Atomic configuration
9 entries
n l j E occ.
1 0 0.50 -10228.7831 2.0000
2 0 0.50 -1262.1604 2.0000
2 1 1.50 -1098.6333 6.0000
3 0 0.50 -148.1110 2.0000
3 1 1.50 -98.8436 6.0000
3 2 2.50 -19.1549 10.0000
4 0 0.50 -8.9483 2.0000
4 1 0.50 -2.5791 1.0000
4 3 2.50 -2.7416 0.0000
Description
l E TYP RCUT TYP RCUT
2 -19.1549037 23 2.300
2 -5.4423304 23 2.300
0 -8.9483111 23 2.300
0 68.0291300 23 2.300
1 -2.5790802 23 2.100
1 81.6349560 23 2.300
3 6.8029130 23 2.300
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= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE As 22Sep2009
VRHFIN =As: s2p3
LEXCH = PE
EATOM = 170.1867 eV, 12.5084 Ry
TITEL = PAW_PBE As 22Sep2009
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.900 partial core radius
POMASS = 74.922; ZVAL = 5.000 mass and valenz
RCORE = 2.100 outmost cutoff radius
RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
ENMAX = 208.702; ENMIN = 156.526 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 462.758
DEXC = 0.000
RMAX = 2.144 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.140 radius for radial grids
RDEPT = 1.956 core radius for aug-charge
Atomic configuration
10 entries
n l j E occ.
1 0 0.50 -11718.0418 2.0000
2 0 0.50 -1486.5454 2.0000
2 1 1.50 -1303.3889 6.0000
3 0 0.50 -190.2849 2.0000
3 1 1.50 -133.6555 6.0000
3 2 2.50 -40.6443 10.0000
4 0 0.50 -14.4936 2.0000
4 1 0.50 -5.1947 3.0000
4 2 1.50 -5.4423 0.0000
4 3 2.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -14.4935570 23 2.100
0 -11.9212055 23 2.100
1 -5.1947127 23 2.100
1 27.2116520 23 2.100
2 -5.4423304 23 2.100
3 -1.3605826 7 2.100
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
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 = 5
number of lm-projection operators is LMMAX = 13
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You enforced a specific xc-type in the INCAR file, |
| a different type was found on the POTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------
PAW_PBE Ga_d 06Jul2010 :
energy of atom 1 EATOM=-2148.8298
kinetic energy error for atom= 0.0026 (will be added to EATOM!!)
PAW_PBE As 22Sep2009 :
energy of atom 2 EATOM= -170.1867
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
POSCAR: GaAs (Madelung Handbook, RT)
positions in direct lattice
velocities in cartesian coordinates
exchange correlation table for LEXCH = 14
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000- 2 2.45 2 2.45 2 2.45 2 2.45
2 0.250 0.250 0.250- 1 2.45 1 2.45 1 2.45 1 2.45
LATTYP: Found a face centered cubic cell.
ALAT = 5.6536000000
Lattice vectors:
A1 = ( 2.8268000000, 2.8268000000, 0.0000000000)
A2 = ( 2.8268000000, 0.0000000000, -2.8268000000)
A3 = ( 0.0000000000, 2.8268000000, -2.8268000000)
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 24 space group operations
(whereof 24 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry T_d .
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 24 space group operations
(whereof 24 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry T_d .
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 3 space group operations
(whereof 3 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The (compounded) configuration has the point symmetry C_3 .
Subroutine INISYM returns: Found 3 space group operations
(whereof 3 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatically generated mesh : see 060 f
k-points in reciprocal lattice
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
3 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1218 k-points in BZ NKDIM = 1218 number of bands NBANDS= 28
number of dos NEDOS = 301 number of ions NIONS = 2
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 27000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 24927
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60
support grid NGXF= 60 NGYF= 60 NGZF= 60
ions per type = 1 1
NGX,Y,Z is equivalent to a cutoff of 12.48, 12.48, 12.48 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.95, 24.95, 24.95 a.u.
I would recommend the setting:
dimension x,y,z NGX = 29 NGY = 29 NGZ = 29
SYSTEM = Name
POSCAR = GaAs (Madelung Handbook, RT)
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 11 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 7.29 7.29 7.29*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 490.7 eV augmentation charge cutoff
NELM = 60; NELMIN= 5; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-05 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= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = -.5E-02 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 = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 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 =****** mass= -0.365E-27a.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 = 69.72 74.92
Ionic Valenz
ZVAL = 13.00 5.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 18.0000 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 = 0; SIGMA = 0.01 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 = 0.01
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.89E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 22.59 152.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.204649 2.276457 19.744497 1.451180
Thomas-Fermi vector in A = 2.340368
Write flags
LWAVE = T write 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)
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 = PS GGA type
LEXCH = 14 internal setting for exchange type
VOSKOWN= 0 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant 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
no mixing
using additional bands 19
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.01
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 45.18
direct lattice vectors reciprocal lattice vectors
2.826800000 2.826800000 0.000000000 0.176878449 0.176878449 0.176878449
2.826800000 0.000000000 -2.826800000 0.176878449 -0.176878449 -0.176878449
0.000000000 2.826800000 -2.826800000 -0.176878449 0.176878449 -0.176878449
length of vectors
3.997698898 3.997698898 3.997698898 0.306362461 0.306362461 0.306362461
k-points in units of 2pi/SCALE and weight: Automatically generated mesh : see 060 f
0.00000000 0.00000000 0.00000000 0.005
0.16666667 0.16666667 0.16666667 0.005
0.33333333 0.33333333 0.33333333 0.005
0.50000000 0.50000000 0.50000000 0.005
-0.33333333 -0.33333333 -0.33333333 0.005
-0.16666667 -0.16666667 -0.16666667 0.005
0.16666667 -0.16666667 -0.16666667 0.014
0.33333333 0.00000000 0.00000000 0.014
0.50000000 0.16666667 0.16666667 0.014
0.66666667 0.33333333 0.33333333 0.014
-0.16666667 -0.50000000 -0.50000000 0.014
0.00000000 -0.33333333 -0.33333333 0.014
0.33333333 -0.33333333 -0.33333333 0.014
0.50000000 -0.16666667 -0.16666667 0.014
0.66666667 0.00000000 0.00000000 0.014
0.83333333 0.16666667 0.16666667 0.014
0.00000000 -0.66666667 -0.66666667 0.014
0.16666667 -0.50000000 -0.50000000 0.014
0.50000000 -0.50000000 -0.50000000 0.014
0.66666667 -0.33333333 -0.33333333 0.014
0.83333333 -0.16666667 -0.16666667 0.014
1.00000000 0.00000000 0.00000000 0.014
0.16666667 -0.83333333 -0.83333333 0.014
0.33333333 -0.66666667 -0.66666667 0.014
-0.33333333 0.33333333 0.33333333 0.014
-0.16666667 0.50000000 0.50000000 0.014
0.00000000 0.66666667 0.66666667 0.014
0.16666667 0.83333333 0.83333333 0.014
-0.66666667 0.00000000 0.00000000 0.014
-0.50000000 0.16666667 0.16666667 0.014
-0.16666667 0.16666667 0.16666667 0.014
0.00000000 0.33333333 0.33333333 0.014
0.16666667 0.50000000 0.50000000 0.014
0.33333333 0.66666667 0.66666667 0.014
-0.50000000 -0.16666667 -0.16666667 0.014
-0.33333333 0.00000000 0.00000000 0.014
0.16666667 -0.16666667 -0.50000000 0.014
0.33333333 0.00000000 -0.33333333 0.014
0.50000000 0.16666667 -0.16666667 0.014
0.66666667 0.33333333 0.00000000 0.014
-0.16666667 -0.50000000 -0.83333333 0.014
-0.00000000 -0.33333333 -0.66666667 0.014
0.33333333 -0.33333333 -0.66666667 0.014
0.50000000 -0.16666667 -0.50000000 0.014
0.66666667 -0.00000000 -0.33333333 0.014
0.83333333 0.16666667 -0.16666667 0.014
0.00000000 -0.66666667 -1.00000000 0.014
0.16666667 -0.50000000 -0.83333333 0.014
-0.50000000 0.50000000 0.16666667 0.014
-0.33333333 0.66666667 0.33333333 0.014
-0.16666667 0.83333333 0.50000000 0.014
0.00000000 1.00000000 0.66666667 0.014
-0.83333333 0.16666667 -0.16666667 0.014
-0.66666667 0.33333333 -0.00000000 0.014
-0.16666667 0.16666667 -0.50000000 0.014
0.00000000 0.33333333 -0.33333333 0.014
0.16666667 0.50000000 -0.16666667 0.014
0.33333333 0.66666667 0.00000000 0.014
-0.50000000 -0.16666667 -0.83333333 0.014
-0.33333333 -0.00000000 -0.66666667 0.014
-0.66666667 0.66666667 0.00000000 0.014
-0.50000000 0.83333333 0.16666667 0.014
-0.33333333 0.33333333 -0.66666667 0.014
-0.16666667 0.50000000 -0.50000000 0.014
0.00000000 0.66666667 -0.33333333 0.014
0.16666667 0.83333333 -0.16666667 0.014
-0.66666667 0.00000000 -1.00000000 0.014
-0.50000000 0.16666667 -0.83333333 0.014
-0.16666667 0.16666667 -0.83333333 0.014
0.00000000 0.33333333 -0.66666667 0.014
0.16666667 0.50000000 -0.50000000 0.014
0.33333333 0.66666667 -0.33333333 0.014
-0.50000000 -0.16666667 -1.16666667 0.014
-0.33333333 0.00000000 -1.00000000 0.014
0.66666667 -0.66666667 0.00000000 0.014
0.83333333 -0.50000000 0.16666667 0.014
0.00000000 0.00000000 0.00000000 0.000
0.00000000 0.00366300 0.00000000 0.000
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0.00000000 0.31135532 0.00000000 0.000
0.00000000 0.31501832 0.00000000 0.000
0.00000000 0.31868132 0.00000000 0.000
0.00000000 0.32234434 0.00000000 0.000
0.00000000 0.32600734 0.00000000 0.000
0.00000000 0.32967034 0.00000000 0.000
0.00000000 0.33333334 0.00000000 0.000
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position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
0.25000000 0.25000000 0.25000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
1.41340000 1.41340000 -1.41340000
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: 2278
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 2334
k-point 3 : 0.3333 0.0000 0.0000 plane waves: 2298
k-point 4 : 0.5000 0.0000 0.0000 plane waves: 2316
k-point 5 : -0.3333 0.0000 0.0000 plane waves: 2298
k-point 6 : -0.1667 0.0000 0.0000 plane waves: 2334
k-point 7 : 0.0000 0.1667 0.0000 plane waves: 2334
k-point 8 : 0.1667 0.1667 0.0000 plane waves: 2308
k-point 9 : 0.3333 0.1667 0.0000 plane waves: 2274
k-point 10 : 0.5000 0.1667 0.0000 plane waves: 2290
k-point 11 : -0.3333 0.1667 0.0000 plane waves: 2288
k-point 12 : -0.1667 0.1667 0.0000 plane waves: 2294
k-point 13 : 0.0000 0.3333 0.0000 plane waves: 2298
k-point 14 : 0.1667 0.3333 0.0000 plane waves: 2274
k-point 15 : 0.3333 0.3333 0.0000 plane waves: 2300
k-point 16 : 0.5000 0.3333 0.0000 plane waves: 2298
k-point 17 : -0.3333 0.3333 0.0000 plane waves: 2282
k-point 18 : -0.1667 0.3333 0.0000 plane waves: 2288
k-point 19 : 0.0000 0.5000 0.0000 plane waves: 2316
k-point 20 : 0.1667 0.5000 0.0000 plane waves: 2290
k-point 21 : 0.3333 0.5000 0.0000 plane waves: 2298
k-point 22 : 0.5000 0.5000 0.0000 plane waves: 2324
k-point 23 : -0.3333 0.5000 0.0000 plane waves: 2298
k-point 24 : -0.1667 0.5000 0.0000 plane waves: 2290
k-point 25 : 0.0000-0.3333 0.0000 plane waves: 2298
k-point 26 : 0.1667-0.3333 0.0000 plane waves: 2288
k-point 27 : 0.3333-0.3333 0.0000 plane waves: 2282
k-point 28 : 0.5000-0.3333 0.0000 plane waves: 2298
k-point 29 : -0.3333-0.3333 0.0000 plane waves: 2300
k-point 30 : -0.1667-0.3333 0.0000 plane waves: 2274
k-point 31 : 0.0000-0.1667 0.0000 plane waves: 2334
k-point 32 : 0.1667-0.1667 0.0000 plane waves: 2294
k-point 33 : 0.3333-0.1667 0.0000 plane waves: 2288
k-point 34 : 0.5000-0.1667 0.0000 plane waves: 2290
k-point 35 : -0.3333-0.1667 0.0000 plane waves: 2274
k-point 36 : -0.1667-0.1667 0.0000 plane waves: 2308
k-point 37 : 0.0000 0.3333 0.1667 plane waves: 2274
k-point 38 : 0.1667 0.3333 0.1667 plane waves: 2294
k-point 39 : 0.3333 0.3333 0.1667 plane waves: 2274
k-point 40 : 0.5000 0.3333 0.1667 plane waves: 2302
k-point 41 : -0.3333 0.3333 0.1667 plane waves: 2288
k-point 42 : -0.1667 0.3333 0.1667 plane waves: 2302
k-point 43 : 0.0000 0.5000 0.1667 plane waves: 2290
k-point 44 : 0.1667 0.5000 0.1667 plane waves: 2288
k-point 45 : 0.3333 0.5000 0.1667 plane waves: 2302
k-point 46 : 0.5000 0.5000 0.1667 plane waves: 2298
k-point 47 : -0.3333 0.5000 0.1667 plane waves: 2284
k-point 48 : -0.1667 0.5000 0.1667 plane waves: 2288
k-point 49 : 0.0000-0.3333 0.1667 plane waves: 2288
k-point 50 : 0.1667-0.3333 0.1667 plane waves: 2290
k-point 51 : 0.3333-0.3333 0.1667 plane waves: 2288
k-point 52 : 0.5000-0.3333 0.1667 plane waves: 2284
k-point 53 : -0.3333-0.3333 0.1667 plane waves: 2298
k-point 54 : -0.1667-0.3333 0.1667 plane waves: 2302
k-point 55 : 0.0000 0.1667 0.3333 plane waves: 2274
k-point 56 : 0.1667 0.1667 0.3333 plane waves: 2294
k-point 57 : 0.3333 0.1667 0.3333 plane waves: 2274
k-point 58 : 0.5000 0.1667 0.3333 plane waves: 2302
k-point 59 : -0.3333 0.1667 0.3333 plane waves: 2288
k-point 60 : -0.1667 0.1667 0.3333 plane waves: 2302
k-point 61 : 0.0000-0.3333 0.3333 plane waves: 2282
k-point 62 : 0.1667-0.3333 0.3333 plane waves: 2288
k-point 63 : 0.0000 0.1667 0.5000 plane waves: 2290
k-point 64 : 0.1667 0.1667 0.5000 plane waves: 2288
k-point 65 : 0.3333 0.1667 0.5000 plane waves: 2302
k-point 66 : 0.5000 0.1667 0.5000 plane waves: 2298
k-point 67 : -0.3333 0.1667 0.5000 plane waves: 2284
k-point 68 : -0.1667 0.1667 0.5000 plane waves: 2288
k-point 69 : 0.0000 0.3333 0.5000 plane waves: 2298
k-point 70 : 0.1667 0.3333 0.5000 plane waves: 2302
k-point 71 : 0.3333 0.3333 0.5000 plane waves: 2288
k-point 72 : 0.5000 0.3333 0.5000 plane waves: 2290
k-point 73 : -0.3333 0.3333 0.5000 plane waves: 2288
k-point 74 : -0.1667 0.3333 0.5000 plane waves: 2284
k-point 75 : 0.0000 0.3333-0.3333 plane waves: 2282
k-point 76 : 0.1667 0.3333-0.3333 plane waves: 2288
k-point 77 : 0.0000 0.0000 0.0000 plane waves: 2278
k-point 78 : 0.0018 0.0000 0.0018 plane waves: 2278
k-point 79 : 0.0037 0.0000 0.0037 plane waves: 2278
k-point 80 : 0.0055 0.0000 0.0055 plane waves: 2278
k-point 81 : 0.0073 0.0000 0.0073 plane waves: 2278
k-point 82 : 0.0092 0.0000 0.0092 plane waves: 2278
k-point 83 : 0.0110 0.0000 0.0110 plane waves: 2278
k-point 84 : 0.0128 0.0000 0.0128 plane waves: 2278
k-point 85 : 0.0147 0.0000 0.0147 plane waves: 2278
k-point 86 : 0.0165 0.0000 0.0165 plane waves: 2278
k-point 87 : 0.0183 0.0000 0.0183 plane waves: 2278
k-point 88 : 0.0201 0.0000 0.0201 plane waves: 2278
k-point 89 : 0.0220 0.0000 0.0220 plane waves: 2294
k-point 90 : 0.0238 0.0000 0.0238 plane waves: 2294
k-point 91 : 0.0256 0.0000 0.0256 plane waves: 2294
k-point 92 : 0.0275 0.0000 0.0275 plane waves: 2310
k-point 93 : 0.0293 0.0000 0.0293 plane waves: 2310
k-point 94 : 0.0311 0.0000 0.0311 plane waves: 2310
k-point 95 : 0.0330 0.0000 0.0330 plane waves: 2310
k-point 96 : 0.0348 0.0000 0.0348 plane waves: 2310
k-point 97 : 0.0366 0.0000 0.0366 plane waves: 2310
k-point 98 : 0.0385 0.0000 0.0385 plane waves: 2326
k-point 99 : 0.0403 0.0000 0.0403 plane waves: 2326
k-point ** : 0.0421 0.0000 0.0421 plane waves: 2326
k-point ** : 0.0440 0.0000 0.0440 plane waves: 2334
k-point ** : 0.0458 0.0000 0.0458 plane waves: 2334
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k-point ** : 0.0495 0.0000 0.0495 plane waves: 2334
k-point ** : 0.0513 0.0000 0.0513 plane waves: 2334
k-point ** : 0.0531 0.0000 0.0531 plane waves: 2334
k-point ** : 0.0549 0.0000 0.0549 plane waves: 2334
k-point ** : 0.0568 0.0000 0.0568 plane waves: 2326
k-point ** : 0.0586 0.0000 0.0586 plane waves: 2326
k-point ** : 0.0604 0.0000 0.0604 plane waves: 2326
k-point ** : 0.0623 0.0000 0.0623 plane waves: 2326
k-point ** : 0.0641 0.0000 0.0641 plane waves: 2334
k-point ** : 0.0659 0.0000 0.0659 plane waves: 2334
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k-point ** : 0.3907 0.3907 0.3907 plane waves: 2298
k-point ** : 0.3922 0.3922 0.3922 plane waves: 2298
k-point ** : 0.3937 0.3937 0.3937 plane waves: 2298
k-point ** : 0.3952 0.3952 0.3952 plane waves: 2298
k-point ** : 0.3967 0.3967 0.3967 plane waves: 2298
k-point ** : 0.3982 0.3982 0.3982 plane waves: 2298
k-point ** : 0.3997 0.3997 0.3997 plane waves: 2298
k-point ** : 0.4012 0.4012 0.4012 plane waves: 2298
k-point ** : 0.4027 0.4027 0.4027 plane waves: 2298
k-point ** : 0.4042 0.4042 0.4042 plane waves: 2298
k-point ** : 0.4057 0.4057 0.4057 plane waves: 2298
k-point ** : 0.4072 0.4072 0.4072 plane waves: 2298
k-point ** : 0.4087 0.4087 0.4087 plane waves: 2298
k-point ** : 0.4102 0.4102 0.4102 plane waves: 2298
k-point ** : 0.4117 0.4117 0.4117 plane waves: 2298
k-point ** : 0.4132 0.4132 0.4132 plane waves: 2298
k-point ** : 0.4147 0.4147 0.4147 plane waves: 2298
k-point ** : 0.4162 0.4162 0.4162 plane waves: 2298
k-point ** : 0.4177 0.4177 0.4177 plane waves: 2298
k-point ** : 0.4192 0.4192 0.4192 plane waves: 2298
k-point ** : 0.4207 0.4207 0.4207 plane waves: 2298
k-point ** : 0.4222 0.4222 0.4222 plane waves: 2310
k-point ** : 0.4237 0.4237 0.4237 plane waves: 2310
k-point ** : 0.4251 0.4251 0.4251 plane waves: 2310
k-point ** : 0.4266 0.4266 0.4266 plane waves: 2310
k-point ** : 0.4281 0.4281 0.4281 plane waves: 2310
k-point ** : 0.4296 0.4296 0.4296 plane waves: 2310
k-point ** : 0.4311 0.4311 0.4311 plane waves: 2310
k-point ** : 0.4326 0.4326 0.4326 plane waves: 2310
k-point ** : 0.4341 0.4341 0.4341 plane waves: 2310
k-point ** : 0.4356 0.4356 0.4356 plane waves: 2310
k-point ** : 0.4371 0.4371 0.4371 plane waves: 2310
k-point ** : 0.4386 0.4386 0.4386 plane waves: 2310
k-point ** : 0.4401 0.4401 0.4401 plane waves: 2310
k-point ** : 0.4416 0.4416 0.4416 plane waves: 2310
k-point ** : 0.4431 0.4431 0.4431 plane waves: 2310
k-point ** : 0.4446 0.4446 0.4446 plane waves: 2310
k-point ** : 0.4461 0.4461 0.4461 plane waves: 2310
k-point ** : 0.4476 0.4476 0.4476 plane waves: 2310
k-point ** : 0.4491 0.4491 0.4491 plane waves: 2322
k-point ** : 0.4506 0.4506 0.4506 plane waves: 2322
k-point ** : 0.4521 0.4521 0.4521 plane waves: 2322
k-point ** : 0.4536 0.4536 0.4536 plane waves: 2322
k-point ** : 0.4551 0.4551 0.4551 plane waves: 2322
k-point ** : 0.4566 0.4566 0.4566 plane waves: 2322
k-point ** : 0.4581 0.4581 0.4581 plane waves: 2328
k-point ** : 0.4596 0.4596 0.4596 plane waves: 2328
k-point ** : 0.4611 0.4611 0.4611 plane waves: 2328
k-point ** : 0.4626 0.4626 0.4626 plane waves: 2328
k-point ** : 0.4641 0.4641 0.4641 plane waves: 2328
k-point ** : 0.4656 0.4656 0.4656 plane waves: 2328
k-point ** : 0.4671 0.4671 0.4671 plane waves: 2328
k-point ** : 0.4686 0.4686 0.4686 plane waves: 2328
k-point ** : 0.4701 0.4701 0.4701 plane waves: 2328
k-point ** : 0.4716 0.4716 0.4716 plane waves: 2316
k-point ** : 0.4731 0.4731 0.4731 plane waves: 2316
k-point ** : 0.4746 0.4746 0.4746 plane waves: 2316
k-point ** : 0.4760 0.4760 0.4760 plane waves: 2316
k-point ** : 0.4775 0.4775 0.4775 plane waves: 2316
k-point ** : 0.4790 0.4790 0.4790 plane waves: 2316
k-point ** : 0.4805 0.4805 0.4805 plane waves: 2316
k-point ** : 0.4820 0.4820 0.4820 plane waves: 2316
k-point ** : 0.4835 0.4835 0.4835 plane waves: 2316
k-point ** : 0.4850 0.4850 0.4850 plane waves: 2316
k-point ** : 0.4865 0.4865 0.4865 plane waves: 2316
k-point ** : 0.4880 0.4880 0.4880 plane waves: 2316
k-point ** : 0.4895 0.4895 0.4895 plane waves: 2316
k-point ** : 0.4910 0.4910 0.4910 plane waves: 2316
k-point ** : 0.4925 0.4925 0.4925 plane waves: 2316
k-point ** : 0.4940 0.4940 0.4940 plane waves: 2316
k-point ** : 0.4955 0.4955 0.4955 plane waves: 2316
k-point ** : 0.4970 0.4970 0.4970 plane waves: 2316
k-point ** : 0.4985 0.4985 0.4985 plane waves: 2316
k-point ** : 0.5000 0.5000 0.5000 plane waves: 2316
maximum and minimum number of plane-waves per node : 116 76
maximum number of plane-waves: 2346
maximum index in each direction:
IXMAX= 7 IYMAX= 7 IZMAX= 7
IXMIN= -7 IYMIN= -7 IZMIN= -8
NGX is ok and might be reduce to 30
NGY is ok and might be reduce to 30
WARNING: aliasing errors must be expected set NGZ to 32 to avoid them
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP on root node 132613. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 19294. kBytes
fftplans : 769. kBytes
grid : 2822. kBytes
one-center: 62. kBytes
wavefun : 79666. kBytes
INWAV: cpu time 0.0000: real time 0.0003
initial charge density was supplied:
number of electron 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1370 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.498
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD executed in parallel
FEWALD: cpu time 0.0040: real time 0.0014
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0307
SETDIJ: cpu time 0.0120: real time 0.0121
EDDAV: cpu time 31.7460: real time 31.7687
DOS: cpu time 0.0480: real time 0.0476
--------------------------------------------
LOOP: cpu time 31.8420: real time 31.8834
eigenvalue-minimisations : 71988
total energy-change (2. order) : 0.1222871E+03 (-0.8317363E+03)
number of electron 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
augmentation part 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.32157575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97896554
PAW double counting = 2009.37422466 -2322.39861535
entropy T*S EENTRO = -0.00003571
eigenvalues EBANDS = 9.98114443
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.28709530 eV
energy without entropy = 122.28713101 energy(sigma->0) = 122.28711316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 31.7980: real time 31.8213
DOS: cpu time 0.0520: real time 0.0510
--------------------------------------------
LOOP: cpu time 31.8540: real time 31.8872
eigenvalue-minimisations : 72148
total energy-change (2. order) :-0.1160597E+03 (-0.1104324E+03)
number of electron 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
augmentation part 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.32157575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97896554
PAW double counting = 2009.37422466 -2322.39861535
entropy T*S EENTRO = -0.00003571
eigenvalues EBANDS = -106.07853237
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.22741850 eV
energy without entropy = 6.22745421 energy(sigma->0) = 6.22743636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 35.5862: real time 35.6097
DOS: cpu time 0.0120: real time 0.0130
--------------------------------------------
LOOP: cpu time 35.6022: real time 36.2898
eigenvalue-minimisations : 84368
total energy-change (2. order) :-0.1483641E+02 (-0.1456852E+02)
number of electron 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
augmentation part 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.32157575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97896554
PAW double counting = 2009.37422466 -2322.39861535
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -120.91497594
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8.60898936 eV
energy without entropy = -8.60898936 energy(sigma->0) = -8.60898936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 34.1621: real time 34.1862
DOS: cpu time 0.0080: real time 0.0117
--------------------------------------------
LOOP: cpu time 34.1781: real time 34.2378
eigenvalue-minimisations : 79824
total energy-change (2. order) :-0.4666163E+00 (-0.4649969E+00)
number of electron 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
augmentation part 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.32157575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97896554
PAW double counting = 2009.37422466 -2322.39861535
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -121.38159226
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.07560569 eV
energy without entropy = -9.07560569 energy(sigma->0) = -9.07560569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 33.7701: real time 33.7917
DOS: cpu time 0.0120: real time 0.0133
total charge
# of ion s p d tot
----------------------------------------
1 0.879 0.807 9.995 11.681
2 1.209 1.596 0.031 2.836
------------------------------------------------
tot 2.088 2.403 10.026 14.517
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
------------------------------------------------
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
------------------------------------------------
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
------------------------------------------------
tot -0.000 0.000 -0.000 -0.000
--------------------------------------------
LOOP: cpu time 33.8981: real time 41.1482
eigenvalue-minimisations : 78576
total energy-change (2. order) :-0.8390113E-02 (-0.8387908E-02)
number of electron 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
augmentation part 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.32157575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97896554
PAW double counting = 2009.37422466 -2322.39861535
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -121.38998238
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.08399580 eV
energy without entropy = -9.08399580 energy(sigma->0) = -9.08399580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
EDDAV: cpu time 38.8024: real time 38.8264
DOS: cpu time 0.0120: real time 0.0121
--------------------------------------------
LOOP: cpu time 38.8144: real time 38.8433
eigenvalue-minimisations : 94888
total energy-change (2. order) :-0.3902697E-03 (-0.3902624E-03)
number of electron 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
augmentation part 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.32157575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97896554
PAW double counting = 2009.37422466 -2322.39861535
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -121.39037265
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.08438607 eV
energy without entropy = -9.08438607 energy(sigma->0) = -9.08438607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
EDDAV: cpu time 35.9622: real time 35.9873
DOS: cpu time 0.0160: real time 0.0134
--------------------------------------------
LOOP: cpu time 35.9822: real time 36.0277
eigenvalue-minimisations : 85520
total energy-change (2. order) :-0.6916026E-05 (-0.6915865E-05)
number of electron 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
augmentation part 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.32157575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97896554
PAW double counting = 2009.37422466 -2322.39861535
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -121.39037956
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.08439298 eV
energy without entropy = -9.08439298 energy(sigma->0) = -9.08439298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
EDDAV: cpu time 29.8699: real time 29.8889
DOS: cpu time 0.0120: real time 0.0108
--------------------------------------------
LOOP: cpu time 29.8819: real time 29.9263
eigenvalue-minimisations : 64648
total energy-change (2. order) :-0.1034095E-06 (-0.1034147E-06)
number of electron 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
augmentation part 17.9999995 magnetization -0.0000224 -0.0000224 -0.0000224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.32157575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97896554
PAW double counting = 2009.37422466 -2322.39861535
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -121.39037967
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.08439309 eV
energy without entropy = -9.08439309 energy(sigma->0) = -9.08439309
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0314 1.0621
(the norm of the test charge is 1.0000)
1 -66.2299 2 -50.1889
E-fermi : 3.9673 XC(G=0): -9.7687 alpha+bet : -9.7375
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -11.2168 1.00000
2 -11.2168 1.00000
3 -11.2168 1.00000
4 -11.2168 1.00000
5 -10.7935 1.00000
6 -10.7934 1.00000
7 -10.7386 1.00000
8 -10.7386 1.00000
9 -10.7386 1.00000
10 -10.7386 1.00000
11 -8.9386 1.00000
12 -8.9386 1.00000
13 3.5916 1.00000
14 3.5916 1.00000
15 3.9228 1.00000
16 3.9228 1.00000
17 3.9228 1.00000
18 3.9228 1.00000
19 4.2680 0.00000
20 4.2680 0.00000
21 7.3717 0.00000
22 7.3717 0.00000
23 7.5577 0.00000
24 7.5577 0.00000
25 7.5577 0.00000
26 7.5577 0.00000
27 11.1999 0.00000
28 11.2000 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -11.2228 1.00000
2 -11.2228 1.00000
3 -11.2182 1.00000
4 -11.2126 1.00000
5 -10.7976 1.00000
6 -10.7976 1.00000
7 -10.7461 1.00000
8 -10.7461 1.00000
9 -10.7372 1.00000
10 -10.7309 1.00000
11 -8.6160 1.00000
12 -8.6160 1.00000
13 1.0695 1.00000
14 1.0695 1.00000
15 3.3216 1.00000
16 3.3216 1.00000
17 3.5312 1.00000
18 3.5344 1.00000
19 5.3896 0.00000
20 5.3896 0.00000
21 7.9818 0.00000
22 7.9818 0.00000
23 8.1101 0.00000
24 8.1123 0.00000
25 8.4281 0.00000
26 8.4281 0.00000
27 12.5867 0.00000
28 12.5967 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -11.2353 1.00000
2 -11.2353 1.00000
3 -11.2158 1.00000
4 -11.2102 1.00000
5 -10.8027 1.00000
6 -10.8027 1.00000
7 -10.7572 1.00000
8 -10.7572 1.00000
9 -10.7277 1.00000
10 -10.7215 1.00000
11 -7.7824 1.00000
12 -7.7824 1.00000
13 -1.6044 1.00000
14 -1.6044 1.00000
15 2.7750 1.00000
16 2.7751 1.00000
17 2.9781 1.00000
18 2.9808 1.00000
19 4.9569 0.00000
20 4.9569 0.00000
21 8.4059 0.00000
22 8.4060 0.00000
23 8.5068 0.00000
24 8.5086 0.00000
25 10.9620 0.00000
26 10.9620 0.00000
27 12.3989 0.00000
28 12.3990 0.00000
k-point 4 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -11.2419 1.00000
2 -11.2419 1.00000
3 -11.2119 1.00000
4 -11.2119 1.00000
5 -10.8040 1.00000
6 -10.8040 1.00000
7 -10.7616 1.00000
8 -10.7615 1.00000
9 -10.7196 1.00000
10 -10.7196 1.00000
11 -7.1581 1.00000
12 -7.1581 1.00000
13 -2.8734 1.00000
14 -2.8734 1.00000
15 2.5601 1.00000
16 2.5601 1.00000
17 2.7629 1.00000
18 2.7629 1.00000
19 4.7379 0.00000
20 4.7379 0.00000
21 8.3499 0.00000
22 8.3499 0.00000
23 8.4312 0.00000
24 8.4312 0.00000
25 11.3912 0.00000
26 11.3913 0.00000
27 14.0869 0.00000
28 14.0870 0.00000
k-point 5 : -0.3333 0.0000 0.0000
band No. band energies occupation
1 -11.2353 1.00000
2 -11.2353 1.00000
3 -11.2158 1.00000
4 -11.2102 1.00000
5 -10.8027 1.00000
6 -10.8027 1.00000
7 -10.7572 1.00000
8 -10.7572 1.00000
9 -10.7277 1.00000
10 -10.7215 1.00000
11 -7.7824 1.00000
12 -7.7824 1.00000
13 -1.6044 1.00000
14 -1.6044 1.00000
15 2.7750 1.00000
16 2.7751 1.00000
17 2.9781 1.00000
18 2.9808 1.00000
19 4.9569 0.00000
20 4.9569 0.00000
21 8.4059 0.00000
22 8.4060 0.00000
23 8.5068 0.00000
24 8.5086 0.00000
25 10.9620 0.00000
26 10.9620 0.00000
27 12.3989 0.00000
28 12.3992 0.00000
k-point 6 : -0.1667 0.0000 0.0000
band No. band energies occupation
1 -11.2228 1.00000
2 -11.2228 1.00000
3 -11.2182 1.00000
4 -11.2126 1.00000
5 -10.7976 1.00000
6 -10.7976 1.00000
7 -10.7461 1.00000
8 -10.7461 1.00000
9 -10.7372 1.00000
10 -10.7309 1.00000
11 -8.6160 1.00000
12 -8.6160 1.00000
13 1.0695 1.00000
14 1.0695 1.00000
15 3.3216 1.00000
16 3.3216 1.00000
17 3.5312 1.00000
18 3.5344 1.00000
19 5.3896 0.00000
20 5.3896 0.00000
21 7.9818 0.00000
22 7.9818 0.00000
23 8.1101 0.00000
24 8.1123 0.00000
25 8.4281 0.00000
26 8.4281 0.00000
27 12.5940 0.00000
28 12.6126 0.00000
k-point 7 : 0.0000 0.1667 0.0000
band No. band energies occupation
1 -11.2228 1.00000
2 -11.2228 1.00000
3 -11.2182 1.00000
4 -11.2126 1.00000
5 -10.7976 1.00000
6 -10.7975 1.00000
7 -10.7461 1.00000
8 -10.7461 1.00000
9 -10.7372 1.00000
10 -10.7309 1.00000
11 -8.6160 1.00000
12 -8.6160 1.00000
13 1.0695 1.00000
14 1.0695 1.00000
15 3.3216 1.00000
16 3.3216 1.00000
17 3.5312 1.00000
18 3.5344 1.00000
19 5.3896 0.00000
20 5.3896 0.00000
21 7.9818 0.00000
22 7.9818 0.00000
23 8.1101 0.00000
24 8.1123 0.00000
25 8.4281 0.00000
26 8.4281 0.00000
27 12.5885 0.00000
28 12.6201 0.00000
k-point 8 : 0.1667 0.1667 0.0000
band No. band energies occupation
1 -11.2286 1.00000
2 -11.2286 1.00000
3 -11.2108 1.00000
4 -11.2108 1.00000
5 -10.8002 1.00000
6 -10.8002 1.00000
7 -10.7407 1.00000
8 -10.7407 1.00000
9 -10.7378 1.00000
10 -10.7378 1.00000
11 -8.5085 1.00000
12 -8.5085 1.00000
13 1.0750 1.00000
14 1.0750 1.00000
15 2.7193 1.00000
16 2.7193 1.00000
17 2.8549 1.00000
18 2.8549 1.00000
19 6.2694 0.00000
20 6.2694 0.00000
21 6.8618 0.00000
22 6.8618 0.00000
23 9.0385 0.00000
24 9.0385 0.00000
25 9.0686 0.00000
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k-point 1213 : 0.4925 0.4925 0.4925
band No. band energies occupation
1 -11.2419 1.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 1218 : 0.5000 0.5000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
soft charge-density along one line, spin component 3
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 4
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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pseudopotential strength for first ion, spin component: 3
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pseudopotential strength for first ion, spin component: 4
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total augmentation occupancy for first ion, spin component: 1
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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 0.333 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.333 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.333 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 2
0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.026 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.026 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.026 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 3
0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.026 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.026 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.026 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 4
0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.026 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.026 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.026 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 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 0.880 0.806 9.995 11.680
2 1.209 1.596 0.031 2.836
------------------------------------------------
tot 2.088 2.402 10.026 14.516
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
------------------------------------------------
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
------------------------------------------------
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
------------------------------------------------
tot -0.000 0.000 -0.000 -0.000
CHARGE: cpu time 0.2160: real time 0.2165
FORLOC: cpu time 0.0040: real time 0.0007
FORNL : cpu time 2.2281: real time 2.2319
STRESS: cpu time 4.3763: real time 4.3794
FORCOR: cpu time 0.0240: real time 0.0237
FORHAR: cpu time 0.0000: real time 0.0026
OFIELD: cpu time 0.0000: real time 0.0003
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 60.29113 60.29113 60.29113
Ewald -421.83412 -421.83412 -421.83412 -0.00000 -0.00000 -0.00000
Hartree 240.44273 240.44273 240.44273 -0.00001 -0.00001 -0.00001
E(xc) -96.27623 -96.27623 -96.27623 0.00001 -0.00001 -0.00001
Local -60.87721 -60.87721 -60.87721 0.00012 -0.00010 -0.00010
n-local 45.61304 47.62562 47.29146 0.36861 -0.76441 0.39580
augment 120.07430 120.07430 120.07430 -0.00008 0.00008 0.00008
Kinetic 109.28275 112.56080 112.43154 1.11271 -1.95457 0.84186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.08900 0.08900 0.08900 -0.00001 -0.00001 -0.00001
in kB 3.15645 3.15645 3.15645 -0.00022 -0.00022 -0.00022
external pressure = 3.16 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 45.18
direct lattice vectors reciprocal lattice vectors
2.826800000 2.826800000 0.000000000 0.176878449 0.176878449 0.176878449
2.826800000 0.000000000 -2.826800000 0.176878449 -0.176878449 -0.176878449
0.000000000 2.826800000 -2.826800000 -0.176878449 0.176878449 -0.176878449
length of vectors
3.997698898 3.997698898 3.997698898 0.306362461 0.306362461 0.306362461
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.574E-05 -.574E-05 -.660E-05 -.206E-13 -.524E-14 0.156E-13 0.223E-04 0.223E-04 0.223E-04 -.260E-05 -.260E-05 -.261E-05
0.121E-06 0.121E-06 0.825E-06 0.196E-13 0.339E-14 -.154E-13 -.258E-05 -.258E-05 -.258E-05 -.367E-06 -.367E-06 -.367E-06
-----------------------------------------------------------------------------------------------
-.561E-05 -.561E-05 -.578E-05 -.109E-14 -.185E-14 0.200E-15 0.197E-04 0.197E-04 0.197E-04 -.297E-05 -.297E-05 -.297E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000008 0.000008 0.000008
1.41340 1.41340 -1.41340 -0.000008 -0.000008 -0.000008
-----------------------------------------------------------------------------------
total drift: 0.000011 0.000011 0.000011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -9.08439309 eV
energy without entropy= -9.08439309 energy(sigma->0) = -9.08439309
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0360: real time 0.0348
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 286.7979: real time 296.0757
4ORBIT: cpu time 0.0000: real time 0.0000
Spin-Orbit-Coupling matrix elements
Ion: 1 E_soc: -0.0119812
l= 1
0.0000000 -0.0011592 -0.0011592
-0.0011592 0.0000000 -0.0011592
-0.0011592 -0.0011592 0.0000000
l= 2
0.0000000 -0.0001672 0.0000000 -0.0001672 -0.0006706
-0.0001672 0.0000000 -0.0005029 -0.0001672 -0.0001676
0.0000000 -0.0005029 0.0000000 -0.0005029 0.0000000
-0.0001672 -0.0001672 -0.0005029 0.0000000 -0.0001676
-0.0006706 -0.0001676 0.0000000 -0.0001676 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: -0.0240291
l= 1
0.0000000 -0.0039972 -0.0039972
-0.0039972 0.0000000 -0.0039972
-0.0039972 -0.0039972 0.0000000
l= 2
0.0000000 -0.0000038 0.0000000 -0.0000038 -0.0000038
-0.0000038 0.0000000 -0.0000029 -0.0000038 -0.0000010
0.0000000 -0.0000029 0.0000000 -0.0000029 0.0000000
-0.0000038 -0.0000038 -0.0000029 0.0000000 -0.0000010
-0.0000038 -0.0000010 0.0000000 -0.0000010 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 0.880 0.806 9.995 11.680
2 1.209 1.596 0.031 2.836
------------------------------------------------
tot 2.088 2.402 10.026 14.516
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
------------------------------------------------
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
------------------------------------------------
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
------------------------------------------------
tot -0.000 0.000 -0.000 -0.000
total amount of memory used by VASP on root node 132613. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 19294. kBytes
fftplans : 769. kBytes
grid : 2822. kBytes
one-center: 62. kBytes
wavefun : 79666. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 314.100
User time (sec): 294.106
System time (sec): 19.993
Elapsed time (sec): 329.290
Maximum memory used (kb): 129880.
Average memory used (kb): 0.
Minor page faults: 32896
Major page faults: 0
Voluntary context switches: 1355