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OUTCAR.icorelevel
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OUTCAR.icorelevel
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vasp.5.4.1 05Feb16 (build Apr 11 2016 20:17:35) complex
executed on IFC91_ompi date 2016.08.11 20:30:26
running on 16 total cores
distrk: each k-point on 16 cores, 1 groups
distr: one band on NCORES_PER_BAND= 4 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Ga_d 06Jul2010
POTCAR: PAW_PBE As 22Sep2009
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
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: Ga4 As4
positions in direct lattice
velocities in cartesian coordinates
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 0.000 0.000 0.000- 5 2.49 6 2.49 7 2.49 8 2.49
2 0.000 0.500 0.500- 5 2.49 6 2.49 7 2.49 8 2.49
3 0.500 0.000 0.500- 5 2.49 6 2.49 7 2.49 8 2.49
4 0.500 0.500 0.000- 5 2.49 6 2.49 7 2.49 8 2.49
5 0.250 0.750 0.250- 1 2.49 2 2.49 3 2.49 4 2.49
6 0.250 0.250 0.750- 1 2.49 2 2.49 3 2.49 4 2.49
7 0.750 0.750 0.750- 1 2.49 2 2.49 3 2.49 4 2.49
8 0.750 0.250 0.250- 1 2.49 2 2.49 3 2.49 4 2.49
LATTYP: Found a simple cubic cell.
ALAT = 5.7501830000
Lattice vectors:
A1 = ( 5.7501830000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.7501830000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 5.7501830000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a face centered cubic cell.
ALAT = 5.7501830000
Lattice vectors:
A1 = ( 2.8750915000, 2.8750915000, 0.0000000000)
A2 = ( 2.8750915000, 0.0000000000, -2.8750915000)
A3 = ( 0.0000000000, 2.8750915000, -2.8750915000)
4 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 following result:
LATTYP: Found a face centered cubic cell.
ALAT = 5.7501830000
Lattice vectors:
A1 = ( 2.8750915000, 2.8750915000, 0.0000000000)
A2 = ( 2.8750915000, 0.0000000000, -2.8750915000)
A3 = ( 0.0000000000, 2.8750915000, -2.8750915000)
4 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 following result:
LATTYP: Found a face centered cubic cell.
ALAT = 5.7501830000
Lattice vectors:
A1 = ( 2.8750915000, 2.8750915000, 0.0000000000)
A2 = ( 2.8750915000, 0.0000000000, -2.8750915000)
A3 = ( 0.0000000000, 2.8750915000, -2.8750915000)
4 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 magnetic configuration has the point symmetry T_d .
Subroutine INISYM returns: Found 24 space group operations
(whereof 24 operations are pure point group operations),
and found 4 'primitive' translations
KPOINTS: pymatgen generated KPOINTS with grid den
Automatic generation of k-mesh.
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
4 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
5 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
6 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
7 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
8 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
9 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
10 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
11 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
13 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
14 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
15 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
17 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
18 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
20 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
21 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
22 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
23 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
24 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.125000 0.125000 0.125000 8.000000
0.375000 0.125000 0.125000 24.000000
0.375000 0.375000 0.125000 24.000000
0.375000 0.375000 0.375000 8.000000
Following cartesian coordinates:
Coordinates Weight
0.021738 0.021738 0.021738 8.000000
0.065215 0.021738 0.021738 24.000000
0.065215 0.065215 0.021738 24.000000
0.065215 0.065215 0.065215 8.000000
TETIRR: Found 20 inequivalent tetrahedra from 384
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 48
number of dos NEDOS = 301 number of ions NIONS = 8
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 110592
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 24266
dimension x,y,z NGX = 48 NGY = 48 NGZ = 48
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 96
support grid NGXF= 96 NGYF= 96 NGZF= 96
ions per type = 4 4
NGX,Y,Z is equivalent to a cutoff of 13.88, 13.88, 13.88 a.u.
NGXF,Y,Z is equivalent to a cutoff of 27.75, 27.75, 27.75 a.u.
I would recommend the setting:
dimension x,y,z NGX = 43 NGY = 43 NGZ = 43
SYSTEM = mp2534_GaAs input set with ICORELEVEL=1
POSCAR = Ga4 As4
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 = 1 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 10.69 10.69 10.69*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 490.7 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.4E-03 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 = 0.4E-02 stopping-criterion for IOM
NSW = 99 number of steps for IOM
NBLOCK = 1; KBLOCK = 99 inner block; outer block
IBRION = 2 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 = 11 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= -0.756E-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 = 72.0000 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 = -5; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.21E-05 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.77 160.38
Fermi-wavevector in a.u.,A,eV,Ry = 1.184415 2.238220 19.086790 1.402840
Thomas-Fermi vector in A = 2.320630
Write flags
LWAVE = F 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 = 11 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
Core level calculations are selected ICORELEVEL = 1
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before 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 12
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)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 190.13
direct lattice vectors reciprocal lattice vectors
5.750183000 0.000000000 0.000000000 0.173907509 0.000000000 0.000000000
0.000000000 5.750183000 0.000000000 0.000000000 0.173907509 0.000000000
0.000000000 0.000000000 5.750183000 0.000000000 0.000000000 0.173907509
length of vectors
5.750183000 5.750183000 5.750183000 0.173907509 0.173907509 0.173907509
k-points in units of 2pi/SCALE and weight: pymatgen generated KPOINTS with grid den
0.02173844 0.02173844 0.02173844 0.125
0.06521532 0.02173844 0.02173844 0.375
0.06521532 0.06521532 0.02173844 0.375
0.06521532 0.06521532 0.06521532 0.125
k-points in reciprocal lattice and weights: pymatgen generated KPOINTS with grid den
0.12500000 0.12500000 0.12500000 0.125
0.37500000 0.12500000 0.12500000 0.375
0.37500000 0.37500000 0.12500000 0.375
0.37500000 0.37500000 0.37500000 0.125
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.25000000 0.75000000 0.25000000
0.25000000 0.25000000 0.75000000
0.75000000 0.75000000 0.75000000
0.75000000 0.25000000 0.25000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
0.00000000 2.87509150 2.87509150
2.87509150 0.00000000 2.87509150
2.87509150 2.87509150 0.00000000
1.43754575 4.31263725 1.43754575
1.43754575 1.43754575 4.31263725
4.31263725 4.31263725 4.31263725
4.31263725 1.43754575 1.43754575
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.1250 0.1250 0.1250 plane waves: 5131
k-point 2 : 0.3750 0.1250 0.1250 plane waves: 5124
k-point 3 : 0.3750 0.3750 0.1250 plane waves: 5130
k-point 4 : 0.3750 0.3750 0.3750 plane waves: 5094
maximum and minimum number of plane-waves per node : 1297 1268
maximum number of plane-waves: 5131
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 10
IXMIN= -11 IYMIN= -11 IZMIN= -11
NGX is ok and might be reduce to 44
NGY is ok and might be reduce to 44
NGZ is ok and might be reduce to 44
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 43172. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 1648. kBytes
fftplans : 2708. kBytes
grid : 6727. kBytes
one-center: 62. kBytes
wavefun : 2027. kBytes
INWAV: cpu time 0.0000: real time 0.0004
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 21 NGZ = 21
(NGX = 96 NGY = 96 NGZ = 96)
gives a total of 9261 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 72.0000000 magnetization 4.8000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1586 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.308
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD executed in parallel
FEWALD: cpu time 0.0019: real time 0.0018
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1429: real time 0.1430
SETDIJ: cpu time 0.0182: real time 0.0182
EDDAV: cpu time 1.2144: real time 1.2149
BZINTS: Fermi energy: 18.960690; 72.000000 electrons
Band energy: 168.259747; BLOECHL correction: -0.121730
DOS: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 1.3829: real time 1.3835
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.6254363E+03 (-0.3243716E+04)
number of electron 72.0000000 magnetization 4.8000000
augmentation part 72.0000000 magnetization 4.8000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 229.21531514
Ewald energy TEWEN = -4976.98381357
-Hartree energ DENC = -2951.54145465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.83484328
PAW double counting = 7000.63601142 -8249.03788822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 168.25974662
atomic energy EATOM = 9276.05358511
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 625.43634512 eV
energy without entropy = 625.43634512 energy(sigma->0) = 625.43634512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 1.1357: real time 1.1362
BZINTS: Fermi energy: 6.473737; 72.000000 electrons
Band energy:-386.933990; BLOECHL correction: -0.095321
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 1.1404: real time 1.1413
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5551937E+03 (-0.5274558E+03)
number of electron 72.0000000 magnetization 4.8000000
augmentation part 72.0000000 magnetization 4.8000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 229.21531514
Ewald energy TEWEN = -4976.98381357
-Hartree energ DENC = -2951.54145465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.83484328
PAW double counting = 7000.63601142 -8249.03788822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -386.93398972
atomic energy EATOM = 9276.05358511
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70.24260879 eV
energy without entropy = 70.24260879 energy(sigma->0) = 70.24260879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 1.2088: real time 1.2121
BZINTS: Fermi energy: 3.395856; 72.000000 electrons
Band energy:-484.318796; BLOECHL correction: 0.000000
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 1.2137: real time 1.2144
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.9738481E+02 (-0.9494443E+02)
number of electron 72.0000000 magnetization 4.8000000
augmentation part 72.0000000 magnetization 4.8000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 229.21531514
Ewald energy TEWEN = -4976.98381357
-Hartree energ DENC = -2951.54145465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.83484328
PAW double counting = 7000.63601142 -8249.03788822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -484.31879637
atomic energy EATOM = 9276.05358511
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.14219786 eV
energy without entropy = -27.14219786 energy(sigma->0) = -27.14219786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 1.3128: real time 1.3136
BZINTS: Fermi energy: 3.093294; 72.000000 electrons
Band energy:-490.195151; BLOECHL correction: 0.000000
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 1.3148: real time 1.3160
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.5876355E+01 (-0.5848524E+01)
number of electron 72.0000000 magnetization 4.8000000
augmentation part 72.0000000 magnetization 4.8000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 229.21531514
Ewald energy TEWEN = -4976.98381357
-Hartree energ DENC = -2951.54145465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.83484328
PAW double counting = 7000.63601142 -8249.03788822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -490.19515112
atomic energy EATOM = 9276.05358511
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.01855261 eV
energy without entropy = -33.01855261 energy(sigma->0) = -33.01855261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 1.1829: real time 1.1830
BZINTS: Fermi energy: 3.055080; 72.000000 electrons
Band energy:-490.306402; BLOECHL correction: 0.000000
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1314: real time 0.1315
MIXING: cpu time 0.0037: real time 0.0064
--------------------------------------------
LOOP: cpu time 1.3200: real time 1.3233
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1112506E+00 (-0.1111930E+00)
number of electron 72.0000071 magnetization 0.6204905
augmentation part 30.4210889 magnetization 0.6565741
Broyden mixing:
rms(total) = 0.98426E+00 rms(broyden)= 0.98425E+00
rms(prec ) = 0.12671E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 229.21531514
Ewald energy TEWEN = -4976.98381357
-Hartree energ DENC = -2951.54145465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.83484328
PAW double counting = 7000.63601142 -8249.03788822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -490.30640168
atomic energy EATOM = 9276.05358511
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.12980317 eV
energy without entropy = -33.12980317 energy(sigma->0) = -33.12980317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1411: real time 0.1413
SETDIJ: cpu time 0.0183: real time 0.0183
EDDIAG: cpu time 0.1913: real time 0.1937
RMM-DIIS: cpu time 0.8702: real time 0.8703
ORTHCH: cpu time 0.0157: real time 0.0157
BZINTS: Fermi energy: 3.100618; 72.000000 electrons
Band energy:-509.847767; BLOECHL correction: 0.000000
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.1300: real time 0.1300
MIXING: cpu time 0.0038: real time 0.0077
--------------------------------------------
LOOP: cpu time 1.3740: real time 1.3813
eigenvalue-minimisations : 869
total energy-change (2. order) : 0.7440175E-01 (-0.1341630E+00)
number of electron 72.0000071 magnetization 0.1010114
augmentation part 30.5508524 magnetization 0.0971997
Broyden mixing:
rms(total) = 0.43247E+00 rms(broyden)= 0.43247E+00
rms(prec ) = 0.58351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7627
0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 229.21531514
Ewald energy TEWEN = -4976.98381357
-Hartree energ DENC = -2935.95829581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.57254016
PAW double counting = 7308.04355284 -8552.15051825
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -509.84776705
atomic energy EATOM = 9276.05358511
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.05540143 eV
energy without entropy = -33.05540143 energy(sigma->0) = -33.05540143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1370: real time 0.1391
SETDIJ: cpu time 0.0183: real time 0.0183
EDDIAG: cpu time 0.1907: real time 0.1907
RMM-DIIS: cpu time 0.8158: real time 0.8166
ORTHCH: cpu time 0.0150: real time 0.0150
BZINTS: Fermi energy: 3.189557; 72.000000 electrons
Band energy:-509.485898; BLOECHL correction: 0.000000
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1302: real time 0.1301
MIXING: cpu time 0.0037: real time 0.0038
--------------------------------------------
LOOP: cpu time 1.3163: real time 1.3177
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.2501738E-01 (-0.3160202E-01)
number of electron 72.0000071 magnetization -0.1303736
augmentation part 30.5729618 magnetization -0.1187473
Broyden mixing:
rms(total) = 0.22690E+00 rms(broyden)= 0.22690E+00
rms(prec ) = 0.32243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
1.4417 0.7174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 229.21531514
Ewald energy TEWEN = -4976.98381357
-Hartree energ DENC = -2933.88770840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.68938331
PAW double counting = 7526.36147676 -8773.04275929
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -509.48589786
atomic energy EATOM = 9276.05358511
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.08041881 eV
energy without entropy = -33.08041881 energy(sigma->0) = -33.08041881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1400: real time 0.1399
SETDIJ: cpu time 0.0182: real time 0.0182
EDDIAG: cpu time 0.1911: real time 0.1912
RMM-DIIS: cpu time 0.8206: real time 0.8208
ORTHCH: cpu time 0.0150: real time 0.0150
BZINTS: Fermi energy: 3.234765; 72.000000 electrons
Band energy:-505.597193; BLOECHL correction: 0.000000
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1298: real time 0.1299
MIXING: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 1.3221: real time 1.3230
eigenvalue-minimisations : 820
total energy-change (2. order) : 0.6884941E-02 (-0.1394631E-01)
number of electron 72.0000071 magnetization -0.0044612
augmentation part 30.5790894 magnetization -0.0075607
Broyden mixing:
rms(total) = 0.78268E-01 rms(broyden)= 0.78268E-01
rms(prec ) = 0.11676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
2.2492 0.9372 0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 229.21531514
Ewald energy TEWEN = -4976.98381357
-Hartree energ DENC = -2934.30945737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.94853363
PAW double counting = 7785.70607468 -9036.10657886
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -505.59719262
atomic energy EATOM = 9276.05358511
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.07353387 eV
energy without entropy = -33.07353387 energy(sigma->0) = -33.07353387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1372: real time 0.1395
SETDIJ: cpu time 0.0184: real time 0.0185
EDDIAG: cpu time 0.1913: real time 0.1913
RMM-DIIS: cpu time 0.8074: real time 0.8076
ORTHCH: cpu time 0.0151: real time 0.0151
BZINTS: Fermi energy: 3.280043; 72.000000 electrons
Band energy:-502.673602; BLOECHL correction: 0.000000
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1299: real time 0.1299
MIXING: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 1.3087: real time 1.3099
eigenvalue-minimisations : 793
total energy-change (2. order) :-0.5090903E-02 (-0.2350910E-02)
number of electron 72.0000071 magnetization 0.0164006
augmentation part 30.5768921 magnetization 0.0164193
Broyden mixing:
rms(total) = 0.24120E-01 rms(broyden)= 0.24120E-01
rms(prec ) = 0.36282E-01
weight for this iteration 100.00