paper/data/CdTe/PBEsol/OUTCAR
vasp.5.4.1 24Jun15 (build Nov 25 2015 16:01:35) complex
executed on CrayXC-Intel date 2016.05.26 08:35:51
running on 96 total cores
distrk: each k-point on 24 cores, 4 groups
distr: one band on NCORES_PER_BAND= 6 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Cd 06Sep2000
POTCAR: PAW_PBE Te 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You 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 Cd 06Sep2000
VRHFIN =Cd : s2 d10
LEXCH = PE
EATOM = 1293.1815 eV, 95.0462 Ry
TITEL = PAW_PBE Cd 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 112.411; ZVAL = 12.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.980; RWIGS = 1.577 wigner-seitz radius (au A)
ENMAX = 274.336; ENMIN = 205.752 eV
RCLOC = 2.054 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 456.106
DEXC = 0.000
RMAX = 2.358 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.450 radius for radial grids
RDEPT = 1.955 core radius for aug-charge
Atomic configuration
12 entries
n l j E occ.
1 0 0.50 -26519.7817 2.0000
2 0 0.50 -3936.9612 2.0000
2 1 1.50 -3532.2230 6.0000
3 0 0.50 -733.7908 2.0000
3 1 1.50 -601.0792 6.0000
3 2 2.50 -393.5307 10.0000
4 0 0.50 -105.8977 2.0000
4 1 1.50 -66.9488 6.0000
4 2 2.50 -11.7331 10.0000
5 0 0.50 -5.6592 2.0000
5 1 0.50 -1.3606 0.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -11.7331479 23 2.300
2 -13.0937305 23 2.300
0 -5.6591502 23 2.300
0 -1.5561433 23 2.300
1 -2.7211652 23 2.300
1 8.3548275 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 Te 08Apr2002
VRHFIN =Te: s2p4
LEXCH = PE
EATOM = 223.2721 eV, 16.4100 Ry
TITEL = PAW_PBE Te 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 127.600; ZVAL = 6.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.900; RWIGS = 1.535 wigner-seitz radius (au A)
ENMAX = 174.982; ENMIN = 131.236 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 368.792
DEXC = 0.000
RMAX = 2.345 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.397 radius for radial grids
RDEPT = 2.174 core radius for aug-charge
Atomic configuration
13 entries
n l j E occ.
1 0 0.50 -31621.2075 2.0000
2 0 0.50 -4848.7941 2.0000
2 1 1.50 -4352.1960 6.0000
3 0 0.50 -964.9612 2.0000
3 1 1.50 -803.6179 6.0000
3 2 2.50 -559.8710 10.0000
4 0 0.50 -164.3522 2.0000
4 1 1.50 -114.3756 6.0000
4 2 2.50 -41.6483 10.0000
5 0 0.50 -15.1072 2.0000
5 1 0.50 -5.9526 4.0000
5 2 1.50 -5.4423 0.0000
4 3 2.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -15.1072389 23 2.300
0 -16.4678215 23 2.300
1 -5.9526306 23 2.300
1 -2.4873968 23 2.300
2 -5.4423304 23 2.300
3 -1.3605826 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= 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 Cd 06Sep2000 :
energy of atom 1 EATOM=-1293.1815
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
PAW_PBE Te 08Apr2002 :
energy of atom 2 EATOM= -223.2721
kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
POSCAR: CdTe (ICSD, 295K, Rabadanov 2001)
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 2.81 2 2.81 2 2.81 2 2.81
2 0.250 0.250 0.250- 1 2.81 1 2.81 1 2.81 1 2.81
LATTYP: Found a face centered cubic cell.
ALAT = 6.4827000000
Lattice vectors:
A1 = ( 3.2413500000, 3.2413500000, 0.0000000000)
A2 = ( 3.2413500000, 0.0000000000, -3.2413500000)
A3 = ( 0.0000000000, 3.2413500000, -3.2413500000)
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 .
Subroutine INISYM returns: Found 24 space group operations
(whereof 24 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatically generated mesh SCF: 16 ste
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
4 -1.000000 90.000000 -1.000000 0.000000 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 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
7 1.000000 180.000000 1.000000 0.000000 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 1.000000 0.000000 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 0.707107 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 0.000000 0.000000 1.000000 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 0.000000 -0.707107 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 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 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
23 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1012 k-points in BZ NKDIM = 1012 number of bands NBANDS= 16
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 = 46656
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 40037
dimension x,y,z NGX = 36 NGY = 36 NGZ = 36
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 72
support grid NGXF= 72 NGYF= 72 NGZF= 72
ions per type = 1 1
NGX,Y,Z is equivalent to a cutoff of 13.06, 13.06, 13.06 a.u.
NGXF,Y,Z is equivalent to a cutoff of 26.11, 26.11, 26.11 a.u.
I would recommend the setting:
dimension x,y,z NGX = 33 NGY = 33 NGZ = 33
SYSTEM = Name
POSCAR = CdTe (ICSD, 295K, Rabadanov 2001)
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 = 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 = 500.0 eV 36.75 Ry 6.06 a.u. 8.36 8.36 8.36*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 456.1 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; 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 = 1 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 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= -0.480E-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 = 112.41127.60
Ionic Valenz
ZVAL = 12.00 6.00
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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.16E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 34.05 229.81
Fermi-wavevector in a.u.,A,eV,Ry = 1.050581 1.985311 15.017042 1.103721
Thomas-Fermi vector in A = 2.185590
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
Core level calculations are selected ICORELEVEL = 1
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential remain constant during run
non-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 7
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 : 68.11
direct lattice vectors reciprocal lattice vectors
3.241350000 3.241350000 0.000000000 0.154256714 0.154256714 0.154256714
3.241350000 0.000000000 -3.241350000 0.154256714 -0.154256714 -0.154256714
0.000000000 3.241350000 -3.241350000 -0.154256714 0.154256714 -0.154256714
length of vectors
4.583961130 4.583961130 4.583961130 0.267180466 0.267180466 0.267180466
k-points in units of 2pi/SCALE and weight: Automatically generated mesh SCF: 16 ste
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
0.33333333 0.00000000 0.00000000 0.028
0.50000000 0.16666667 0.16666667 0.111
0.66666667 0.33333333 0.33333333 0.111
-0.16666667 -0.50000000 -0.50000000 0.111
0.00000000 -0.33333333 -0.33333333 0.056
0.66666667 0.00000000 0.00000000 0.028
0.83333333 0.16666667 0.16666667 0.111
0.00000000 -0.66666667 -0.66666667 0.056
1.00000000 0.00000000 0.00000000 0.014
0.66666667 0.33333333 0.00000000 0.111
-0.16666667 -0.50000000 -0.83333333 0.111
0.00000000 -0.66666667 -1.00000000 0.056
0.00000000 0.00000000 0.00000000 0.000
0.00000000 0.00420168 0.00000000 0.000
0.00000000 0.00840336 0.00000000 0.000
0.00000000 0.01260504 0.00000000 0.000
0.00000000 0.01680672 0.00000000 0.000
0.00000000 0.02100840 0.00000000 0.000
0.00000000 0.02521008 0.00000000 0.000
0.00000000 0.02941176 0.00000000 0.000
0.00000000 0.03361344 0.00000000 0.000
0.00000000 0.03781512 0.00000000 0.000
0.00000000 0.04201680 0.00000000 0.000
0.00000000 0.04621848 0.00000000 0.000
0.00000000 0.05042016 0.00000000 0.000
0.00000000 0.05462184 0.00000000 0.000
0.00000000 0.05882352 0.00000000 0.000
0.00000000 0.06302520 0.00000000 0.000
0.00000000 0.06722688 0.00000000 0.000
0.00000000 0.07142858 0.00000000 0.000
0.00000000 0.07563024 0.00000000 0.000
0.00000000 0.07983194 0.00000000 0.000
0.00000000 0.08403360 0.00000000 0.000
0.00000000 0.08823530 0.00000000 0.000
0.00000000 0.09243698 0.00000000 0.000
0.00000000 0.09663866 0.00000000 0.000
0.00000000 0.10084034 0.00000000 0.000
0.00000000 0.10504202 0.00000000 0.000
0.00000000 0.10924370 0.00000000 0.000
0.00000000 0.11344538 0.00000000 0.000
0.00000000 0.11764706 0.00000000 0.000
0.00000000 0.12184874 0.00000000 0.000
0.00000000 0.12605042 0.00000000 0.000
0.00000000 0.13025210 0.00000000 0.000
0.00000000 0.13445378 0.00000000 0.000
0.00000000 0.13865546 0.00000000 0.000
0.00000000 0.14285714 0.00000000 0.000
0.00000000 0.14705882 0.00000000 0.000
0.00000000 0.15126050 0.00000000 0.000
0.00000000 0.15546220 0.00000000 0.000
0.00000000 0.15966388 0.00000000 0.000
0.00000000 0.16386556 0.00000000 0.000
0.00000000 0.16806722 0.00000000 0.000
0.00000000 0.17226890 0.00000000 0.000
0.00000000 0.17647060 0.00000000 0.000
0.00000000 0.18067228 0.00000000 0.000
0.00000000 0.18487396 0.00000000 0.000
0.00000000 0.18907564 0.00000000 0.000
0.00000000 0.19327732 0.00000000 0.000
0.00000000 0.19747900 0.00000000 0.000
0.00000000 0.20168068 0.00000000 0.000
0.00000000 0.20588234 0.00000000 0.000
0.00000000 0.21008402 0.00000000 0.000
0.00000000 0.21428570 0.00000000 0.000
0.00000000 0.21848740 0.00000000 0.000
0.00000000 0.22268908 0.00000000 0.000
0.00000000 0.22689076 0.00000000 0.000
0.00000000 0.23109244 0.00000000 0.000
0.00000000 0.23529412 0.00000000 0.000
0.00000000 0.23949580 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
1.62067500 1.62067500 -1.62067500
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1759
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k-point 4 : 0.5000 0.0000 0.0000 plane waves: 1718
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k-point 83 : 0.1387 0.0000 0.1387 plane waves: 1748
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k-point 85 : 0.1429 0.0000 0.1429 plane waves: 1748
k-point 86 : 0.1450 0.0000 0.1450 plane waves: 1748
k-point 87 : 0.1471 0.0000 0.1471 plane waves: 1748
k-point 88 : 0.1492 0.0000 0.1492 plane waves: 1748
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k-point ** : 0.0962 0.0962 0.0962 plane waves: 1750
k-point ** : 0.0979 0.0979 0.0979 plane waves: 1750
k-point ** : 0.0997 0.0997 0.0997 plane waves: 1750
k-point ** : 0.1014 0.1014 0.1014 plane waves: 1750
k-point ** : 0.1031 0.1031 0.1031 plane waves: 1750
k-point ** : 0.1048 0.1048 0.1048 plane waves: 1750
k-point ** : 0.1065 0.1065 0.1065 plane waves: 1750
k-point ** : 0.1082 0.1082 0.1082 plane waves: 1750
k-point ** : 0.1100 0.1100 0.1100 plane waves: 1753
k-point ** : 0.1117 0.1117 0.1117 plane waves: 1753
k-point ** : 0.1134 0.1134 0.1134 plane waves: 1753
k-point ** : 0.1151 0.1151 0.1151 plane waves: 1747
k-point ** : 0.1168 0.1168 0.1168 plane waves: 1747
k-point ** : 0.1186 0.1186 0.1186 plane waves: 1747
k-point ** : 0.1203 0.1203 0.1203 plane waves: 1747
k-point ** : 0.1220 0.1220 0.1220 plane waves: 1747
k-point ** : 0.1237 0.1237 0.1237 plane waves: 1747
k-point ** : 0.1254 0.1254 0.1254 plane waves: 1747
k-point ** : 0.1271 0.1271 0.1271 plane waves: 1747
k-point ** : 0.1289 0.1289 0.1289 plane waves: 1747
k-point ** : 0.1306 0.1306 0.1306 plane waves: 1747
k-point ** : 0.1323 0.1323 0.1323 plane waves: 1747
k-point ** : 0.1340 0.1340 0.1340 plane waves: 1747
k-point ** : 0.1357 0.1357 0.1357 plane waves: 1747
k-point ** : 0.1375 0.1375 0.1375 plane waves: 1747
k-point ** : 0.1392 0.1392 0.1392 plane waves: 1747
k-point ** : 0.1409 0.1409 0.1409 plane waves: 1747
k-point ** : 0.1426 0.1426 0.1426 plane waves: 1747
k-point ** : 0.1443 0.1443 0.1443 plane waves: 1747
k-point ** : 0.1460 0.1460 0.1460 plane waves: 1747
k-point ** : 0.1478 0.1478 0.1478 plane waves: 1747
k-point ** : 0.1495 0.1495 0.1495 plane waves: 1747
k-point ** : 0.1512 0.1512 0.1512 plane waves: 1747
k-point ** : 0.1529 0.1529 0.1529 plane waves: 1747
k-point ** : 0.1546 0.1546 0.1546 plane waves: 1747
k-point ** : 0.1564 0.1564 0.1564 plane waves: 1747
k-point ** : 0.1581 0.1581 0.1581 plane waves: 1747
k-point ** : 0.1598 0.1598 0.1598 plane waves: 1747
k-point ** : 0.1615 0.1615 0.1615 plane waves: 1747
k-point ** : 0.1632 0.1632 0.1632 plane waves: 1747
k-point ** : 0.1649 0.1649 0.1649 plane waves: 1747
k-point ** : 0.1667 0.1667 0.1667 plane waves: 1747
k-point ** : 0.1684 0.1684 0.1684 plane waves: 1747
k-point ** : 0.1701 0.1701 0.1701 plane waves: 1747
k-point ** : 0.1718 0.1718 0.1718 plane waves: 1747
k-point ** : 0.1735 0.1735 0.1735 plane waves: 1747
k-point ** : 0.1753 0.1753 0.1753 plane waves: 1747
k-point ** : 0.1770 0.1770 0.1770 plane waves: 1748
k-point ** : 0.1787 0.1787 0.1787 plane waves: 1748
k-point ** : 0.1804 0.1804 0.1804 plane waves: 1748
k-point ** : 0.1821 0.1821 0.1821 plane waves: 1748
k-point ** : 0.1838 0.1838 0.1838 plane waves: 1754
k-point ** : 0.1856 0.1856 0.1856 plane waves: 1754
k-point ** : 0.1873 0.1873 0.1873 plane waves: 1754
k-point ** : 0.1890 0.1890 0.1890 plane waves: 1754
k-point ** : 0.1907 0.1907 0.1907 plane waves: 1754
k-point ** : 0.1924 0.1924 0.1924 plane waves: 1754
k-point ** : 0.1942 0.1942 0.1942 plane waves: 1754
k-point ** : 0.1959 0.1959 0.1959 plane waves: 1754
k-point ** : 0.1976 0.1976 0.1976 plane waves: 1754
k-point ** : 0.1993 0.1993 0.1993 plane waves: 1754
k-point ** : 0.2010 0.2010 0.2010 plane waves: 1754
k-point ** : 0.2027 0.2027 0.2027 plane waves: 1754
k-point ** : 0.2045 0.2045 0.2045 plane waves: 1754
k-point ** : 0.2062 0.2062 0.2062 plane waves: 1754
k-point ** : 0.2079 0.2079 0.2079 plane waves: 1754
k-point ** : 0.2096 0.2096 0.2096 plane waves: 1754
k-point ** : 0.2113 0.2113 0.2113 plane waves: 1748
k-point ** : 0.2131 0.2131 0.2131 plane waves: 1748
k-point ** : 0.2148 0.2148 0.2148 plane waves: 1748
k-point ** : 0.2165 0.2165 0.2165 plane waves: 1748
k-point ** : 0.2182 0.2182 0.2182 plane waves: 1748
k-point ** : 0.2199 0.2199 0.2199 plane waves: 1754
k-point ** : 0.2216 0.2216 0.2216 plane waves: 1754
k-point ** : 0.2234 0.2234 0.2234 plane waves: 1748
k-point ** : 0.2251 0.2251 0.2251 plane waves: 1745
k-point ** : 0.2268 0.2268 0.2268 plane waves: 1745
k-point ** : 0.2285 0.2285 0.2285 plane waves: 1745
k-point ** : 0.2302 0.2302 0.2302 plane waves: 1745
k-point ** : 0.2320 0.2320 0.2320 plane waves: 1745
k-point ** : 0.2337 0.2337 0.2337 plane waves: 1745
k-point ** : 0.2354 0.2354 0.2354 plane waves: 1745
k-point ** : 0.2371 0.2371 0.2371 plane waves: 1745
k-point ** : 0.2388 0.2388 0.2388 plane waves: 1745
k-point ** : 0.2405 0.2405 0.2405 plane waves: 1745
k-point ** : 0.2423 0.2423 0.2423 plane waves: 1745
k-point ** : 0.2440 0.2440 0.2440 plane waves: 1745
k-point ** : 0.2457 0.2457 0.2457 plane waves: 1745
k-point ** : 0.2474 0.2474 0.2474 plane waves: 1745
k-point ** : 0.2491 0.2491 0.2491 plane waves: 1745
k-point ** : 0.2509 0.2509 0.2509 plane waves: 1745
k-point ** : 0.2526 0.2526 0.2526 plane waves: 1745
k-point ** : 0.2543 0.2543 0.2543 plane waves: 1739
k-point ** : 0.2560 0.2560 0.2560 plane waves: 1739
k-point ** : 0.2577 0.2577 0.2577 plane waves: 1739
k-point ** : 0.2595 0.2595 0.2595 plane waves: 1739
k-point ** : 0.2612 0.2612 0.2612 plane waves: 1739
k-point ** : 0.2629 0.2629 0.2629 plane waves: 1739
k-point ** : 0.2646 0.2646 0.2646 plane waves: 1739
k-point ** : 0.2663 0.2663 0.2663 plane waves: 1739
k-point ** : 0.2680 0.2680 0.2680 plane waves: 1736
k-point ** : 0.2698 0.2698 0.2698 plane waves: 1736
k-point ** : 0.2715 0.2715 0.2715 plane waves: 1736
k-point ** : 0.2732 0.2732 0.2732 plane waves: 1736
k-point ** : 0.2749 0.2749 0.2749 plane waves: 1736
k-point ** : 0.2766 0.2766 0.2766 plane waves: 1736
k-point ** : 0.2784 0.2784 0.2784 plane waves: 1736
k-point ** : 0.2801 0.2801 0.2801 plane waves: 1736
k-point ** : 0.2818 0.2818 0.2818 plane waves: 1736
k-point ** : 0.2835 0.2835 0.2835 plane waves: 1724
k-point ** : 0.2852 0.2852 0.2852 plane waves: 1724
k-point ** : 0.2869 0.2869 0.2869 plane waves: 1724
k-point ** : 0.2887 0.2887 0.2887 plane waves: 1724
k-point ** : 0.2904 0.2904 0.2904 plane waves: 1724
k-point ** : 0.2921 0.2921 0.2921 plane waves: 1724
k-point ** : 0.2938 0.2938 0.2938 plane waves: 1724
k-point ** : 0.2955 0.2955 0.2955 plane waves: 1724
k-point ** : 0.2973 0.2973 0.2973 plane waves: 1724
k-point ** : 0.2990 0.2990 0.2990 plane waves: 1724
k-point ** : 0.3007 0.3007 0.3007 plane waves: 1724
k-point ** : 0.3024 0.3024 0.3024 plane waves: 1724
k-point ** : 0.3041 0.3041 0.3041 plane waves: 1724
k-point ** : 0.3058 0.3058 0.3058 plane waves: 1724
k-point ** : 0.3076 0.3076 0.3076 plane waves: 1730
k-point ** : 0.3093 0.3093 0.3093 plane waves: 1730
k-point ** : 0.3110 0.3110 0.3110 plane waves: 1730
k-point ** : 0.3127 0.3127 0.3127 plane waves: 1730
k-point ** : 0.3144 0.3144 0.3144 plane waves: 1730
k-point ** : 0.3162 0.3162 0.3162 plane waves: 1736
k-point ** : 0.3179 0.3179 0.3179 plane waves: 1736
k-point ** : 0.3196 0.3196 0.3196 plane waves: 1736
k-point ** : 0.3213 0.3213 0.3213 plane waves: 1736
k-point ** : 0.3230 0.3230 0.3230 plane waves: 1730
k-point ** : 0.3247 0.3247 0.3247 plane waves: 1730
k-point ** : 0.3265 0.3265 0.3265 plane waves: 1730
k-point ** : 0.3282 0.3282 0.3282 plane waves: 1730
k-point ** : 0.3299 0.3299 0.3299 plane waves: 1730
k-point ** : 0.3316 0.3316 0.3316 plane waves: 1730
k-point ** : 0.3333 0.3333 0.3333 plane waves: 1730
k-point ** : 0.3351 0.3351 0.3351 plane waves: 1730
k-point ** : 0.3368 0.3368 0.3368 plane waves: 1730
k-point ** : 0.3385 0.3385 0.3385 plane waves: 1730
k-point ** : 0.3402 0.3402 0.3402 plane waves: 1730
k-point ** : 0.3419 0.3419 0.3419 plane waves: 1730
k-point ** : 0.3436 0.3436 0.3436 plane waves: 1730
k-point ** : 0.3454 0.3454 0.3454 plane waves: 1730
k-point ** : 0.3471 0.3471 0.3471 plane waves: 1730
k-point ** : 0.3488 0.3488 0.3488 plane waves: 1730
k-point ** : 0.3505 0.3505 0.3505 plane waves: 1730
k-point ** : 0.3522 0.3522 0.3522 plane waves: 1730
k-point ** : 0.3540 0.3540 0.3540 plane waves: 1727
k-point ** : 0.3557 0.3557 0.3557 plane waves: 1727
k-point ** : 0.3574 0.3574 0.3574 plane waves: 1727
k-point ** : 0.3591 0.3591 0.3591 plane waves: 1727
k-point ** : 0.3608 0.3608 0.3608 plane waves: 1727
k-point ** : 0.3625 0.3625 0.3625 plane waves: 1727
k-point ** : 0.3643 0.3643 0.3643 plane waves: 1727
k-point ** : 0.3660 0.3660 0.3660 plane waves: 1721
k-point ** : 0.3677 0.3677 0.3677 plane waves: 1721
k-point ** : 0.3694 0.3694 0.3694 plane waves: 1721
k-point ** : 0.3711 0.3711 0.3711 plane waves: 1721
k-point ** : 0.3729 0.3729 0.3729 plane waves: 1721
k-point ** : 0.3746 0.3746 0.3746 plane waves: 1727
k-point ** : 0.3763 0.3763 0.3763 plane waves: 1727
k-point ** : 0.3780 0.3780 0.3780 plane waves: 1727
k-point ** : 0.3797 0.3797 0.3797 plane waves: 1727
k-point ** : 0.3814 0.3814 0.3814 plane waves: 1727
k-point ** : 0.3832 0.3832 0.3832 plane waves: 1727
k-point ** : 0.3849 0.3849 0.3849 plane waves: 1727
k-point ** : 0.3866 0.3866 0.3866 plane waves: 1727
k-point ** : 0.3883 0.3883 0.3883 plane waves: 1727
k-point ** : 0.3900 0.3900 0.3900 plane waves: 1727
k-point ** : 0.3918 0.3918 0.3918 plane waves: 1727
k-point ** : 0.3935 0.3935 0.3935 plane waves: 1727
k-point ** : 0.3952 0.3952 0.3952 plane waves: 1727
k-point ** : 0.3969 0.3969 0.3969 plane waves: 1727
k-point ** : 0.3986 0.3986 0.3986 plane waves: 1727
k-point ** : 0.4003 0.4003 0.4003 plane waves: 1730
k-point ** : 0.4021 0.4021 0.4021 plane waves: 1721
k-point ** : 0.4038 0.4038 0.4038 plane waves: 1721
k-point ** : 0.4055 0.4055 0.4055 plane waves: 1721
k-point ** : 0.4072 0.4072 0.4072 plane waves: 1721
k-point ** : 0.4089 0.4089 0.4089 plane waves: 1721
k-point ** : 0.4107 0.4107 0.4107 plane waves: 1721
k-point ** : 0.4124 0.4124 0.4124 plane waves: 1721
k-point ** : 0.4141 0.4141 0.4141 plane waves: 1721
k-point ** : 0.4158 0.4158 0.4158 plane waves: 1721
k-point ** : 0.4175 0.4175 0.4175 plane waves: 1727
k-point ** : 0.4192 0.4192 0.4192 plane waves: 1727
k-point ** : 0.4210 0.4210 0.4210 plane waves: 1727
k-point ** : 0.4227 0.4227 0.4227 plane waves: 1727
k-point ** : 0.4244 0.4244 0.4244 plane waves: 1727
k-point ** : 0.4261 0.4261 0.4261 plane waves: 1724
k-point ** : 0.4278 0.4278 0.4278 plane waves: 1724
k-point ** : 0.4296 0.4296 0.4296 plane waves: 1724
k-point ** : 0.4313 0.4313 0.4313 plane waves: 1724
k-point ** : 0.4330 0.4330 0.4330 plane waves: 1724
k-point ** : 0.4347 0.4347 0.4347 plane waves: 1724
k-point ** : 0.4364 0.4364 0.4364 plane waves: 1724
k-point ** : 0.4381 0.4381 0.4381 plane waves: 1724
k-point ** : 0.4399 0.4399 0.4399 plane waves: 1724
k-point ** : 0.4416 0.4416 0.4416 plane waves: 1724
k-point ** : 0.4433 0.4433 0.4433 plane waves: 1724
k-point ** : 0.4450 0.4450 0.4450 plane waves: 1730
k-point ** : 0.4467 0.4467 0.4467 plane waves: 1730
k-point ** : 0.4485 0.4485 0.4485 plane waves: 1730
k-point ** : 0.4502 0.4502 0.4502 plane waves: 1718
k-point ** : 0.4519 0.4519 0.4519 plane waves: 1718
k-point ** : 0.4536 0.4536 0.4536 plane waves: 1718
k-point ** : 0.4553 0.4553 0.4553 plane waves: 1718
k-point ** : 0.4570 0.4570 0.4570 plane waves: 1718
k-point ** : 0.4588 0.4588 0.4588 plane waves: 1718
k-point ** : 0.4605 0.4605 0.4605 plane waves: 1718
k-point ** : 0.4622 0.4622 0.4622 plane waves: 1718
k-point ** : 0.4639 0.4639 0.4639 plane waves: 1718
k-point ** : 0.4656 0.4656 0.4656 plane waves: 1718
k-point ** : 0.4674 0.4674 0.4674 plane waves: 1718
k-point ** : 0.4691 0.4691 0.4691 plane waves: 1718
k-point ** : 0.4708 0.4708 0.4708 plane waves: 1718
k-point ** : 0.4725 0.4725 0.4725 plane waves: 1718
k-point ** : 0.4742 0.4742 0.4742 plane waves: 1718
k-point ** : 0.4759 0.4759 0.4759 plane waves: 1718
k-point ** : 0.4777 0.4777 0.4777 plane waves: 1718
k-point ** : 0.4794 0.4794 0.4794 plane waves: 1718
k-point ** : 0.4811 0.4811 0.4811 plane waves: 1718
k-point ** : 0.4828 0.4828 0.4828 plane waves: 1718
k-point ** : 0.4845 0.4845 0.4845 plane waves: 1718
k-point ** : 0.4863 0.4863 0.4863 plane waves: 1718
k-point ** : 0.4880 0.4880 0.4880 plane waves: 1718
k-point ** : 0.4897 0.4897 0.4897 plane waves: 1718
k-point ** : 0.4914 0.4914 0.4914 plane waves: 1718
k-point ** : 0.4931 0.4931 0.4931 plane waves: 1718
k-point ** : 0.4948 0.4948 0.4948 plane waves: 1718
k-point ** : 0.4966 0.4966 0.4966 plane waves: 1718
k-point ** : 0.4983 0.4983 0.4983 plane waves: 1718
k-point ** : 0.5000 0.5000 0.5000 plane waves: 1718
maximum and minimum number of plane-waves per node : 304 276
maximum number of plane-waves: 1775
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 8
IXMIN= -8 IYMIN= -8 IZMIN= -9
NGX is ok and might be reduce to 34
NGY is ok and might be reduce to 34
NGZ is ok and might be reduce to 36
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 138732. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 86280. kBytes
fftplans : 769. kBytes
grid : 1202. kBytes
one-center: 15. kBytes
wavefun : 20466. kBytes
INWAV: cpu time 0.0000: real time 0.0002
initial charge density was supplied:
number of electron 18.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1676 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.434
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 0.0030
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0080: real time 0.0087
SETDIJ: cpu time 0.0040: real time 0.0027
EDDAV: cpu time 1.4481: real time 1.4515
DOS: cpu time 0.0040: real time 0.0059
--------------------------------------------
LOOP: cpu time 1.4721: real time 1.4905
eigenvalue-minimisations : 32712
total energy-change (2. order) : 0.9747822E+02 (-0.8222084E+03)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -504.99582460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -20.59894587
PAW double counting = 1708.54112970 -1637.28476310
entropy T*S EENTRO = -0.00059585
eigenvalues EBANDS = 30.27096869
atomic energy EATOM = 1516.20541573
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 97.47822052 eV
energy without entropy = 97.47881637 energy(sigma->0) = 97.47851844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 1.6521: real time 1.6526
DOS: cpu time 0.0040: real time 0.0043
--------------------------------------------
LOOP: cpu time 1.6601: real time 1.6644
eigenvalue-minimisations : 38784
total energy-change (2. order) :-0.9948794E+02 (-0.9497123E+02)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -504.99582460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -20.59894587
PAW double counting = 1708.54112970 -1637.28476310
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -69.21756541
atomic energy EATOM = 1516.20541573
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.00971774 eV
energy without entropy = -2.00971774 energy(sigma->0) = -2.00971774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 1.6441: real time 1.6466
DOS: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 1.6481: real time 1.7039
eigenvalue-minimisations : 39352
total energy-change (2. order) :-0.3454948E+01 (-0.3451042E+01)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -504.99582460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -20.59894587
PAW double counting = 1708.54112970 -1637.28476310
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -72.67251357
atomic energy EATOM = 1516.20541573
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.46466589 eV
energy without entropy = -5.46466589 energy(sigma->0) = -5.46466589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 1.9801: real time 1.9816
DOS: cpu time 0.0040: real time 0.0047
--------------------------------------------
LOOP: cpu time 1.9881: real time 1.9935
eigenvalue-minimisations : 48768
total energy-change (2. order) :-0.2853325E-01 (-0.2853194E-01)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -504.99582460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -20.59894587
PAW double counting = 1708.54112970 -1637.28476310
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -72.70104682
atomic energy EATOM = 1516.20541573
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.49319914 eV
energy without entropy = -5.49319914 energy(sigma->0) = -5.49319914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 1.7441: real time 1.7430
DOS: cpu time 0.0040: real time 0.0043
--------------------------------------------
LOOP: cpu time 1.7481: real time 1.7556
eigenvalue-minimisations : 41328
total energy-change (2. order) :-0.5778692E-04 (-0.5778685E-04)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -504.99582460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -20.59894587
PAW double counting = 1708.54112970 -1637.28476310
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -72.70110460
atomic energy EATOM = 1516.20541573
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.49325693 eV
energy without entropy = -5.49325693 energy(sigma->0) = -5.49325693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
EDDAV: cpu time 1.9601: real time 1.9604
DOS: cpu time 0.0040: real time 0.0045
--------------------------------------------
LOOP: cpu time 1.9641: real time 1.9731
eigenvalue-minimisations : 47712
total energy-change (2. order) :-0.1046973E-05 (-0.1046939E-05)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -504.99582460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -20.59894587
PAW double counting = 1708.54112970 -1637.28476310
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -72.70110565
atomic energy EATOM = 1516.20541573
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.49325797 eV
energy without entropy = -5.49325797 energy(sigma->0) = -5.49325797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
EDDAV: cpu time 1.5161: real time 1.5159
DOS: cpu time 0.0040: real time 0.0044
--------------------------------------------
LOOP: cpu time 1.5641: real time 1.5725
eigenvalue-minimisations : 33360
total energy-change (2. order) :-0.1658168E-07 (-0.1663864E-07)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -504.99582460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -20.59894587
PAW double counting = 1708.54112970 -1637.28476310
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -72.70110567
atomic energy EATOM = 1516.20541573
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.49325799 eV
energy without entropy = -5.49325799 energy(sigma->0) = -5.49325799
--------------------------------------------------------------------------------------------------------
the core state eigenenergies are
1- 1s -26513.5706 2s -3930.7399 2p -3525.9966 3s -727.5628 3p -594.8522
3d -387.3088 4s -99.6505 4p -60.6945
2- 1s -31612.8737 2s -4840.4554 2p -4343.8509 3s -956.6729 3p -795.3307
3d -551.5808 4s -156.1800 4p -106.2196 4d -33.5453
E-fermi : 2.3039 XC(G=0): -8.7634 alpha+bet : -7.4227
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -8.9586 2.00000
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3 -5.8303 2.00000
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k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.0000
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k-point 5 : 0.1667 0.1667 0.0000
band No. band energies occupation
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k-point 6 : 0.3333 0.1667 0.0000
band No. band energies occupation
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k-point 7 : 0.5000 0.1667 0.0000
band No. band energies occupation
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k-point 8 : -0.3333 0.1667 0.0000
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k-point 9 : -0.1667 0.1667 0.0000
band No. band energies occupation
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k-point 10 : 0.3333 0.3333 0.0000
band No. band energies occupation
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k-point 13 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 14 : 0.5000 0.3333 0.1667
band No. band energies occupation
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k-point 15 : -0.3333 0.3333 0.1667
band No. band energies occupation
1 -8.4341 2.00000
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k-point 16 : -0.3333 0.5000 0.1667
band No. band energies occupation
1 -8.4010 2.00000
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k-point 17 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 18 : 0.0021 0.0000 0.0021
band No. band energies occupation
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k-point 19 : 0.0042 0.0000 0.0042
band No. band energies occupation
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k-point 20 : 0.0063 0.0000 0.0063
band No. band energies occupation
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k-point 21 : 0.0084 0.0000 0.0084
band No. band energies occupation
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k-point 22 : 0.0105 0.0000 0.0105
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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band No. band energies occupation
1 -8.5322 2.00000
2 -5.7631 2.00000
3 -5.7631 2.00000
4 -5.5431 2.00000
5 -5.5431 2.00000
6 -5.2235 2.00000
7 -2.2433 2.00000
8 1.4672 2.00000
9 1.4672 2.00000
10 3.9608 0.00000
11 7.3528 0.00000
12 7.3528 0.00000
13 9.1443 0.00000
14 10.7387 0.00000
15 12.4784 0.00000
16 12.4784 0.00000
k-point 1011 : 0.4983 0.4983 0.4983
band No. band energies occupation
1 -8.5322 2.00000
2 -5.7631 2.00000
3 -5.7631 2.00000
4 -5.5431 2.00000
5 -5.5431 2.00000
6 -5.2234 2.00000
7 -2.2436 2.00000
8 1.4671 2.00000
9 1.4671 2.00000
10 3.9608 0.00000
11 7.3528 0.00000
12 7.3528 0.00000
13 9.1444 0.00000
14 10.7395 0.00000
15 12.4797 0.00000
16 12.4797 0.00000
k-point 1012 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -8.5322 2.00000
2 -5.7631 2.00000
3 -5.7631 2.00000
4 -5.5431 2.00000
5 -5.5431 2.00000
6 -5.2234 2.00000
7 -2.2437 2.00000
8 1.4671 2.00000
9 1.4671 2.00000
10 3.9608 0.00000
11 7.3528 0.00000
12 7.3528 0.00000
13 9.1444 0.00000
14 10.7397 0.00000
15 12.4802 0.00000
16 12.4802 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-17.748 0.000 0.000 0.000 0.000 -17.795 0.000 0.000
0.000 -17.748 0.000 -0.000 -0.000 0.000 -17.795 0.000
0.000 0.000 -17.747 0.000 -0.000 0.000 0.000 -17.794
0.000 -0.000 0.000 -17.748 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -17.747 0.000 -0.000 -0.000
-17.795 0.000 0.000 0.000 0.000 -17.822 0.000 0.000
0.000 -17.795 0.000 -0.000 -0.000 0.000 -17.822 0.000
0.000 0.000 -17.794 0.000 -0.000 0.000 0.000 -17.821
0.000 -0.000 0.000 -17.795 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -17.794 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.001 -0.000 -0.000 0.000 -0.000
-0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000
-0.000 -0.001 -0.000 0.000 0.000 -0.000 -0.001 -0.000
-0.000 0.000 -0.000 -0.001 -0.000 -0.000 0.000 -0.000
-0.001 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000
-0.000 -0.001 -0.000 0.000 0.000 -0.000 -0.001 -0.000
total augmentation occupancy for first ion, spin component: 1
2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 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 0.473 0.320 9.522 10.315
2 1.351 2.041 0.022 3.414
------------------------------------------------
tot 1.824 2.361 9.544 13.729
CHARGE: cpu time 0.0080: real time 0.0096
FORLOC: cpu time 0.0000: real time 0.0006
FORNL : cpu time 0.1080: real time 0.1082
STRESS: cpu time 1.3241: real time 1.3261
FORCOR: cpu time 0.0080: real time 0.0093
FORHAR: cpu time 0.0040: real time 0.0020
OFIELD: cpu time 0.0000: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 50.17222 50.17222 50.17222
Ewald -348.27726 -348.27726 -348.27726 0.00000 0.00000 0.00000
Hartree 166.39054 166.39054 166.39054 0.00000 -0.00000 -0.00000
E(xc) -86.51613 -86.51613 -86.51613 -0.00000 0.00000 0.00000
Local -18.13000 -18.13000 -18.13000 0.00001 -0.00001 -0.00001
n-local 21.77380 27.04899 26.17482 -1.74284 -3.04445 -1.13548
augment 5.57736 5.57736 5.57736 -0.00001 0.00001 0.00001
Kinetic 200.21809 203.72155 203.96489 -1.61817 -3.08908 -1.23070
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.14923 -3.14923 -3.14923 0.00000 0.00000 0.00000
in kB -74.08111 -74.08111 -74.08111 0.00000 0.00000 0.00000
external pressure = -74.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 68.11
direct lattice vectors reciprocal lattice vectors
3.241350000 3.241350000 0.000000000 0.154256714 0.154256714 0.154256714
3.241350000 0.000000000 -3.241350000 0.154256714 -0.154256714 -0.154256714
0.000000000 3.241350000 -3.241350000 -0.154256714 0.154256714 -0.154256714
length of vectors
4.583961130 4.583961130 4.583961130 0.267180466 0.267180466 0.267180466
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.322E-06 -.323E-06 0.323E-06 -.744E-14 -.454E-14 0.998E-14 0.139E-16 0.312E-16 -.347E-16 0.552E-06 0.552E-06 0.550E-06
0.157E-06 0.163E-06 -.163E-06 0.759E-14 0.606E-14 -.102E-13 -.191E-15 -.180E-15 0.194E-15 0.131E-06 0.131E-06 0.131E-06
-----------------------------------------------------------------------------------------------
-.165E-06 -.160E-06 0.160E-06 0.152E-15 0.152E-14 -.238E-15 -.177E-15 -.149E-15 0.160E-15 0.683E-06 0.683E-06 0.680E-06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000
1.62068 1.62068 -1.62068 -0.000000 -0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000001 0.000001 0.000001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -5.49325799 eV
energy without entropy= -5.49325799 energy(sigma->0) = -5.49325799
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0120: real time 0.0115
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 16.6970: real time 18.3851
4ORBIT: cpu time 0.0000: real time 0.0000
total charge
# of ion s p d tot
----------------------------------------
1 0.473 0.320 9.522 10.315
2 1.351 2.041 0.022 3.414
------------------------------------------------
tot 1.824 2.361 9.544 13.729
total amount of memory used by VASP on root node 138732. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 86280. kBytes
fftplans : 769. kBytes
grid : 1202. kBytes
one-center: 15. kBytes
wavefun : 20466. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 24.798
User time (sec): 19.365
System time (sec): 5.432
Elapsed time (sec): 27.191
Maximum memory used (kb): 133996.
Average memory used (kb): 0.
Minor page faults: 33906
Major page faults: 0
Voluntary context switches: 1478