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OUTCAR.LOPTICS.vasp544
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OUTCAR.LOPTICS.vasp544
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vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr 25 2017 00:43:00) complex
executed on LinuxIFC date 2017.05.20 12:16:27
running on 8 total cores
distrk: each k-point on 4 cores, 2 groups
distr: one band on NCORES_PER_BAND= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
-----------------------------------------------------------------------------
| |
| 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, NCORE=1 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) |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You have enabled k-point parallelism (KPAR>1). |
| This developmental code was originally written by Paul Kent at ORNL, |
| and carefully double checked in Vienna. |
| GW as well as linear response parallelism added by Martijn Marsman |
| and Georg Kresse. |
| Carefully verify results versus KPAR=1. |
| Report problems to Paul Kent and Vienna. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 322.069
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 1.837 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 -7.6451159 23 1.900
1 -4.0811372 23 1.900
1 2.4879257 23 1.900
2 -4.0817478 7 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
POSCAR: Si
positions 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
VTST: version 3.1, (03/28/14)
CHAIN: initializing optimizer
OPT: Using VASP Dynamics algorithm
CHAIN: Read ICHAIN 0
POSCAR: Si
positions in cartesian coordinates
No initial velocities read in
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000- 2 2.35 2 2.35 2 2.35 2 2.35
2 0.250 0.250 0.250- 1 2.35 1 2.35 1 2.35 1 2.35
LATTYP: Found a face centered cubic cell.
ALAT = 5.4300000000
Lattice vectors:
A1 = ( 2.7150000000, 2.7150000000, 0.0000000000)
A2 = ( 0.0000000000, 2.7150000000, 2.7150000000)
A3 = ( 2.7150000000, 0.0000000000, 2.7150000000)
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 48 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 .
The point group associated with its full space group is O_h .
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 48 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 .
The point group associated with its full space group is O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 24 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatic
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 0.000001 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 -1.000000 0.000000 0.000000 0.000000 0.000000
5 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
6 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 1.000000 180.000000 0.000000 1.000000 0.000000 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 1.000000 0.000000 0.000000 0.000000 0.000000
11 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
12 -1.000000 180.000000 0.000000 0.707107 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 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
16 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
18 -1.000000 90.000000 0.000000 0.000000 1.000000 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 1.000000 0.000000 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 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
23 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
24 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
25 -1.000000 0.000001 1.000000 0.000000 0.000000 0.250000 0.250000 0.250000
26 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.250000 0.250000 0.250000
27 -1.000000 120.000000 0.577350 0.577350 0.577350 0.250000 0.250000 0.250000
28 1.000000 90.000000 0.000000 -1.000000 0.000000 0.250000 0.250000 0.250000
29 1.000000 180.000000 0.707107 0.707107 0.000000 0.250000 0.250000 0.250000
30 1.000000 90.000000 1.000000 0.000000 0.000000 0.250000 0.250000 0.250000
31 -1.000000 180.000000 0.000000 1.000000 0.000000 0.250000 0.250000 0.250000
32 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.250000 0.250000 0.250000
33 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.250000 0.250000 0.250000
34 1.000000 90.000000 0.000000 1.000000 0.000000 0.250000 0.250000 0.250000
35 1.000000 90.000000 0.000000 0.000000 -1.000000 0.250000 0.250000 0.250000
36 1.000000 180.000000 0.000000 0.707107 0.707107 0.250000 0.250000 0.250000
37 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.250000 0.250000 0.250000
38 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.250000 0.250000 0.250000
39 -1.000000 180.000000 0.000000 0.000000 1.000000 0.250000 0.250000 0.250000
40 1.000000 90.000000 -1.000000 0.000000 0.000000 0.250000 0.250000 0.250000
41 1.000000 180.000000 0.707107 0.000000 0.707107 0.250000 0.250000 0.250000
42 1.000000 90.000000 0.000000 0.000000 1.000000 0.250000 0.250000 0.250000
43 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.250000 0.250000 0.250000
44 -1.000000 180.000000 1.000000 0.000000 0.000000 0.250000 0.250000 0.250000
45 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.250000 0.250000 0.250000
46 1.000000 180.000000 0.707107 -0.707107 0.000000 0.250000 0.250000 0.250000
47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.250000 0.250000 0.250000
48 1.000000 180.000000 0.000000 -0.707107 0.707107 0.250000 0.250000 0.250000
Subroutine IBZKPT returns following result:
===========================================
Found 16 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.166667 0.000000 0.000000 8.000000
0.333333 0.000000 0.000000 8.000000
0.500000 0.000000 0.000000 4.000000
0.166667 0.166667 0.000000 6.000000
0.333333 0.166667 0.000000 24.000000
0.500000 0.166667 0.000000 24.000000
-0.333333 0.166667 0.000000 24.000000
-0.166667 0.166667 0.000000 12.000000
0.333333 0.333333 0.000000 6.000000
0.500000 0.333333 0.000000 24.000000
-0.333333 0.333333 0.000000 12.000000
0.500000 0.500000 0.000000 3.000000
0.500000 0.333333 0.166667 24.000000
-0.333333 0.333333 0.166667 24.000000
-0.333333 0.500000 0.166667 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.166667 0.166667 -0.166667 8.000000
0.333333 0.333333 -0.333333 8.000000
0.500000 0.500000 -0.500000 4.000000
0.000000 0.333333 0.000000 6.000000
0.166667 0.500000 -0.166667 24.000000
0.333333 0.666667 -0.333333 24.000000
-0.500000 -0.166667 0.500000 24.000000
-0.333333 0.000000 0.333333 12.000000
0.000000 0.666667 0.000000 6.000000
0.166667 0.833333 -0.166667 24.000000
-0.666667 0.000000 0.666667 12.000000
0.000000 1.000000 0.000000 3.000000
0.333333 0.666667 0.000000 24.000000
-0.500000 -0.166667 0.833333 24.000000
-0.666667 -0.000000 1.000000 12.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 216 k-points in 1st BZ
the following 216 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.00462963 1 t-inv F
0.166667 0.000000 0.000000 0.00462963 2 t-inv F
0.333333 0.000000 0.000000 0.00462963 3 t-inv F
0.500000 0.000000 0.000000 0.00462963 4 t-inv F
0.166667 0.166667 0.000000 0.00462963 5 t-inv F
0.333333 0.166667 0.000000 0.00462963 6 t-inv F
0.500000 0.166667 0.000000 0.00462963 7 t-inv F
-0.333333 0.166667 0.000000 0.00462963 8 t-inv F
-0.166667 0.166667 0.000000 0.00462963 9 t-inv F
0.333333 0.333333 0.000000 0.00462963 10 t-inv F
0.500000 0.333333 0.000000 0.00462963 11 t-inv F
-0.333333 0.333333 0.000000 0.00462963 12 t-inv F
0.500000 0.500000 0.000000 0.00462963 13 t-inv F
0.500000 0.333333 0.166667 0.00462963 14 t-inv F
-0.333333 0.333333 0.166667 0.00462963 15 t-inv F
-0.333333 0.500000 0.166667 0.00462963 16 t-inv F
0.000000 0.166667 0.000000 0.00462963 2 t-inv F
0.000000 0.000000 0.166667 0.00462963 2 t-inv F
-0.166667 -0.166667 -0.166667 0.00462963 2 t-inv F
-0.166667 0.000000 0.000000 0.00462963 2 t-inv F
0.000000 -0.166667 0.000000 0.00462963 2 t-inv F
0.000000 0.000000 -0.166667 0.00462963 2 t-inv F
0.166667 0.166667 0.166667 0.00462963 2 t-inv F
0.000000 0.333333 0.000000 0.00462963 3 t-inv F
0.000000 0.000000 0.333333 0.00462963 3 t-inv F
-0.333333 -0.333333 -0.333333 0.00462963 3 t-inv F
-0.333333 0.000000 0.000000 0.00462963 3 t-inv F
0.000000 -0.333333 0.000000 0.00462963 3 t-inv F
0.000000 0.000000 -0.333333 0.00462963 3 t-inv F
0.333333 0.333333 0.333333 0.00462963 3 t-inv F
0.000000 0.500000 0.000000 0.00462963 4 t-inv F
0.000000 0.000000 0.500000 0.00462963 4 t-inv F
-0.500000 -0.500000 -0.500000 0.00462963 4 t-inv F
0.000000 0.166667 0.166667 0.00462963 5 t-inv F
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--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 16 k-points in BZ NKDIM = 16 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 2
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 4096
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3621
dimension x,y,z NGX = 16 NGY = 16 NGZ = 16
dimension x,y,z NGXF= 32 NGYF= 32 NGZF= 32
support grid NGXF= 32 NGYF= 32 NGZF= 32
ions per type = 2
NGX,Y,Z is equivalent to a cutoff of 6.93, 6.93, 6.93 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.86, 13.86, 13.86 a.u.
SYSTEM = Si
POSCAR = Si
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 4.95 4.95 4.95*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 322.1 eV augmentation charge cutoff
NELM = 1; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-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
Ionic relaxation
EDIFFG = 0.1E-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 = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.337E-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 = 28.09
Ionic Valenz
ZVAL = 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00
virtual crystal weights
VCA = 1.00
NELECT = 8.0000 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 = 90 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.20E-06 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.01 135.05
Fermi-wavevector in a.u.,A,eV,Ry = 0.957176 1.808800 12.465458 0.916185
Thomas-Fermi vector in A = 2.086170
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 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= 40.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
PEAD related settings:
LPEAD = T switch on PEAD
IPEAD = 4 finite difference order for dpsi/dk
LCALCPOL = F calculate macroscopic polarization
LCALCEPS = F calculate dielectric tensor
EFIELD_PEAD= 0.0000 0.0000 0.0000
SKIP_EDOTP = F
LRPA = F
SKIP_SCF = F
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Exact diagonalization
preconditioned conjugated gradient (Jacobi prec)
charged. constant during bandupdate
band-by band algorithm
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 124
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.01
--------------------------------------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 40.03
direct lattice vectors reciprocal lattice vectors
2.715000000 2.715000000 0.000000000 0.184162063 0.184162063 -0.184162063
0.000000000 2.715000000 2.715000000 -0.184162063 0.184162063 0.184162063
2.715000000 0.000000000 2.715000000 0.184162063 -0.184162063 0.184162063
length of vectors
3.839589822 3.839589822 3.839589822 0.318978049 0.318978049 0.318978049
old parameters found on file WAVECAR:
energy-cutoff : 250.00
volume of cell : 40.03
direct lattice vectors reciprocal lattice vectors
2.715000000 2.715000000 0.000000000 0.184162063 0.184162063 -0.184162063
0.000000000 2.715000000 2.715000000 -0.184162063 0.184162063 0.184162063
2.715000000 0.000000000 2.715000000 0.184162063 -0.184162063 0.184162063
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic
0.00000000 0.00000000 0.00000000 0.005
0.16666667 0.16666667 -0.16666667 0.037
0.33333333 0.33333333 -0.33333333 0.037
0.50000000 0.50000000 -0.50000000 0.019
0.00000000 0.33333333 0.00000000 0.028
0.16666667 0.50000000 -0.16666667 0.111
0.33333333 0.66666667 -0.33333333 0.111
-0.50000000 -0.16666667 0.50000000 0.111
-0.33333333 0.00000000 0.33333333 0.056
0.00000000 0.66666667 0.00000000 0.028
0.16666667 0.83333333 -0.16666667 0.111
-0.66666667 0.00000000 0.66666667 0.056
0.00000000 1.00000000 0.00000000 0.014
0.33333333 0.66666667 0.00000000 0.111
-0.50000000 -0.16666667 0.83333333 0.111
-0.66666667 -0.00000000 1.00000000 0.056
k-points in reciprocal lattice and weights: Automatic
0.00000000 0.00000000 0.00000000 0.005
0.16666667 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.037
0.50000000 0.00000000 0.00000000 0.019
0.16666667 0.16666667 0.00000000 0.028
0.33333333 0.16666667 0.00000000 0.111
0.50000000 0.16666667 0.00000000 0.111
-0.33333333 0.16666667 0.00000000 0.111
-0.16666667 0.16666667 0.00000000 0.056
0.33333333 0.33333333 0.00000000 0.028
0.50000000 0.33333333 0.00000000 0.111
-0.33333333 0.33333333 0.00000000 0.056
0.50000000 0.50000000 0.00000000 0.014
0.50000000 0.33333333 0.16666667 0.111
-0.33333333 0.33333333 0.16666667 0.111
-0.33333333 0.50000000 0.16666667 0.056
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
1.35750000 1.35750000 1.35750000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 339
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 356
k-point 3 : 0.3333 0.0000 0.0000 plane waves: 359
k-point 4 : 0.5000 0.0000 0.0000 plane waves: 368
k-point 5 : 0.1667 0.1667 0.0000 plane waves: 351
k-point 6 : 0.3333 0.1667 0.0000 plane waves: 359
k-point 7 : 0.5000 0.1667 0.0000 plane waves: 368
k-point 8 : -0.3333 0.1667 0.0000 plane waves: 357
k-point 9 : -0.1667 0.1667 0.0000 plane waves: 357
k-point 10 : 0.3333 0.3333 0.0000 plane waves: 355
k-point 11 : 0.5000 0.3333 0.0000 plane waves: 360
k-point 12 : -0.3333 0.3333 0.0000 plane waves: 365
k-point 13 : 0.5000 0.5000 0.0000 plane waves: 360
k-point 14 : 0.5000 0.3333 0.1667 plane waves: 357
k-point 15 : -0.3333 0.3333 0.1667 plane waves: 370
k-point 16 : -0.3333 0.5000 0.1667 plane waves: 360
maximum and minimum number of plane-waves per node : 370 339
maximum number of plane-waves: 370
maximum index in each direction:
IXMAX= 5 IYMAX= 4 IZMAX= 4
IXMIN= -5 IYMIN= -5 IZMIN= -5
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 34455. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 392. kBytes
fftplans : 302. kBytes
grid : 577. kBytes
one-center: 6. kBytes
wavefun : 3178. kBytes
INWAV: cpu time 0.0450: real time 0.0449
Broyden mixing: mesh for mixing (old mesh)
NGX = 9 NGY = 9 NGZ = 9
(NGX = 32 NGY = 32 NGZ = 32)
gives a total of 729 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 847 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.518
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0020: real time 0.0016
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0060: real time 0.0086
SETDIJ: cpu time 0.0000: real time 0.0003
total amount of memory used by VASP MPI-rank0 43692. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 392. kBytes
fftplans : 302. kBytes
grid : 577. kBytes
one-center: 6. kBytes
wavefun : 12415. kBytes
EDDIAG: cpu time 0.7199: real time 0.7194
DOS: cpu time 0.0000: real time 0.0003
--------------------------------------------
LOOP: cpu time 0.7259: real time 0.7286
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1080039E+02 ( 0.0000000E+00)
number of electron 7.9999994 magnetization
augmentation part -0.4565887 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.36414726
Ewald energy TEWEN = -228.56352493
-Hartree energ DENC = -14.96955253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.94697105
PAW double counting = 1014.50191168 -979.54749975
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 6.23760263
atomic energy EATOM = 206.12349923
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.80038745 eV
energy without entropy = -10.80038745 energy(sigma->0) = -10.80038745
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892
(the norm of the test charge is 1.0000)
1 -83.2348 2 -83.2348
E-fermi : 6.2321 XC(G=0): -9.4066 alpha+bet :-11.9845
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -6.1239 2.00000
2 5.8496 2.00000
3 5.8496 2.00000
4 5.8496 2.00000
5 8.4141 0.00000
6 8.4141 0.00000
7 8.4141 0.00000
8 9.2171 0.00000
9 13.6324 0.00000
10 13.6324 0.00000
11 13.8004 0.00000
12 17.1163 0.00000
13 17.1163 0.00000
14 17.1163 0.00000
15 21.2480 0.00000
16 29.1698 0.00000
17 29.1698 0.00000
18 29.1698 0.00000
19 30.3408 0.00000
20 30.3408 0.00000
21 31.7461 0.00000
22 31.7461 0.00000
23 31.7461 0.00000
24 35.0926 0.00000
25 35.0926 0.00000
26 35.0926 0.00000
27 41.1509 0.00000
28 41.1510 0.00000
29 41.1510 0.00000
30 44.2037 0.00000
31 45.0022 0.00000
32 45.0022 0.00000
33 46.6837 0.00000
34 46.6837 0.00000
35 48.1587 0.00000
36 48.1587 0.00000
37 48.1587 0.00000
38 49.8476 0.00000
39 49.8476 0.00000
40 49.8476 0.00000
41 50.3958 0.00000
42 50.8908 0.00000
43 50.8908 0.00000
44 50.8908 0.00000
45 50.9069 0.00000
46 50.9069 0.00000
47 50.9069 0.00000
48 52.2933 0.00000
49 52.2933 0.00000
50 52.2933 0.00000
51 56.2733 0.00000
52 57.4903 0.00000
53 57.4903 0.00000
54 57.4903 0.00000
55 57.7119 0.00000
56 57.7119 0.00000
57 57.7119 0.00000
58 62.6901 0.00000
59 63.6244 0.00000
60 72.7780 0.00000
61 72.7780 0.00000
62 75.6607 0.00000
63 75.6608 0.00000
64 75.6608 0.00000
65 78.5502 0.00000
66 78.9621 0.00000
67 78.9624 0.00000
68 78.9624 0.00000
69 79.1039 0.00000
70 79.1039 0.00000
71 79.8579 0.00000
72 79.8583 0.00000
73 79.8583 0.00000
74 83.3099 0.00000
75 83.3099 0.00000
76 83.3109 0.00000
77 89.0488 0.00000
78 89.0488 0.00000
79 89.0497 0.00000
80 89.2307 0.00000
81 89.2307 0.00000
82 89.6560 0.00000
83 89.6563 0.00000
84 89.6563 0.00000
85 90.8896 0.00000
86 90.8902 0.00000
87 90.8902 0.00000
88 91.5826 0.00000
89 92.6030 0.00000
90 92.6030 0.00000