vasp.5.3.5 31Mar14 (build Jan 29 2018 11:16:32) complex
executed on LinuxIFC date 2019.06.21 16:32:22
serial version
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Te 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
VRHFIN =Sn: s2p2
LEXCH = PE
EATOM = 1893.1092 eV, 139.1396 Ry
TITEL = PAW_PBE Sn_d 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.300 partial core radius
POMASS = 118.710; ZVAL = 14.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 2.960; RWIGS = 1.566 wigner-seitz radius (au A)
ENMAX = 241.083; ENMIN = 180.812 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 439.825
DEXC = 0.000
RMAX = 2.560 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.659 radius for radial grids
RDEPT = 2.046 core radius for aug-charge
Atomic configuration
12 entries
n l j E occ.
1 0 0.50 -29007.2859 2.0000
2 0 0.50 -4378.8056 2.0000
2 1 1.50 -3930.4293 6.0000
3 0 0.50 -845.0264 2.0000
3 1 1.50 -698.5725 6.0000
3 2 2.50 -473.2839 10.0000
4 0 0.50 -133.9036 2.0000
4 1 1.50 -89.6752 6.0000
4 2 2.50 -25.8375 10.0000
5 0 0.50 -10.5484 2.0000
5 1 0.50 -3.6940 2.0000
4 3 2.50 -2.7416 0.0000
Description
l E TYP RCUT TYP RCUT
2 -25.8374624 23 2.500
2 -5.4423304 23 2.500
0 -10.5483727 23 2.500
0 13.6058260 23 2.500
1 -3.6939829 23 2.500
1 1.9821976 23 2.500
3 -1.3605826 7 2.500
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 have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore set LREAL=.FALSE. in the INCAR file |
| |
-----------------------------------------------------------------------------
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.58 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.96E-04 0.18E-03 0.85E-07
2 6 7.861 7.804 0.73E-04 0.38E-03 0.11E-06
0 7 7.861 20.557 0.42E-04 0.16E-03 0.35E-07
0 7 7.861 9.400 0.57E-04 0.20E-03 0.45E-07
1 7 7.861 94.178 0.29E-03 0.45E-03 0.11E-06
1 7 7.861 56.401 0.28E-03 0.44E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 7.80, 15.76] = [ 17.04, 69.59] Ry
Optimized for a Real-space Cutoff 1.58 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.801 224.858 0.49E-03 0.37E-03 0.88E-07
0 7 7.801 205.313 0.49E-03 0.37E-03 0.89E-07
1 7 7.801 119.695 0.31E-03 0.59E-04 0.20E-06
1 7 7.801 84.282 0.31E-03 0.53E-04 0.20E-06
2 6 7.801 5.599 0.37E-03 0.20E-03 0.49E-07
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0461 (will be added to EATOM!!)
PAW_PBE Te 08Apr2002 :
energy of atom 2 EATOM= -223.2721
kinetic energy error for atom= 0.0034 (will be added to EATOM!!)
POSCAR: generated by phonopy
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000- 2 3.16 2 3.16 2 3.16 2 3.16 2 3.16 2 3.16
2 0.500 0.500 0.500- 1 3.16 1 3.16 1 3.16 1 3.16 1 3.16 1 3.16
LATTYP: Found a face centered cubic cell.
ALAT = 6.3180001411
Lattice vectors:
A1 = ( 0.0000000000, 3.1590000705, 3.1590000705)
A2 = ( 3.1590000705, 0.0000000000, 3.1590000705)
A3 = ( 3.1590000705, 3.1590000705, 0.0000000000)
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 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry 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 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
KPOINTS: High symmetry points in the Brillouin zo
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 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 0.000001 1.000000 0.000000 0.000000 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 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
5 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
6 -1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
7 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
8 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
9 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
10 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
11 1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
12 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
13 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
14 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
15 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
16 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
17 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
18 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
19 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
20 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
21 1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 -1.000000 90.000000 -1.000000 0.000000 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 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
25 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
26 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
27 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
28 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
29 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
30 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
32 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
33 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
34 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
35 1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
36 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
37 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
38 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
39 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
40 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
41 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
42 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
43 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
44 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
45 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
46 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 14
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 = 5832
max r-space proj IRMAX = 1578 max aug-charges IRDMAX= 5579
dimension x,y,z NGX = 18 NGY = 18 NGZ = 18
dimension x,y,z NGXF= 36 NGYF= 36 NGZF= 36
support grid NGXF= 36 NGYF= 36 NGZF= 36
ions per type = 1 1
NGX,Y,Z is equivalent to a cutoff of 6.70, 6.70, 6.70 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.40, 13.40, 13.40 a.u.
I would recommend the setting:
dimension x,y,z NGX = 17 NGY = 17 NGZ = 17
SYSTEM = unknown system
POSCAR = generated by phonopy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = normal 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 = 241.1 eV 17.72 Ry 4.21 a.u. 5.66 5.66 5.66*2*pi/ulx,y,z
ENINI = 241.1 initial cutoff
ENAUG = 439.8 eV augmentation charge cutoff
NELM = 300; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = T 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 = 4 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = 0.1E-04 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 = 0 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= -0.456E-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 = 118.71127.60
Ionic Valenz
ZVAL = 14.00 6.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 20.0000 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 = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.18E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 31.52 212.74
Fermi-wavevector in a.u.,A,eV,Ry = 1.116499 2.109878 16.960630 1.246571
Thomas-Fermi vector in A = 2.253114
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 = 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 4
real space projection 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 = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 241.08
volume of cell : 63.05
direct lattice vectors reciprocal lattice vectors
0.000000000 3.159000071 3.159000071 -0.158277933 0.158277933 0.158277933
3.159000071 0.000000000 3.159000071 0.158277933 -0.158277933 0.158277933
3.159000071 3.159000071 0.000000000 0.158277933 0.158277933 -0.158277933
length of vectors
4.467500743 4.467500743 4.467500743 0.274145421 0.274145421 0.274145421
k-points in units of 2pi/SCALE and weight: High symmetry points in the Brillouin zo
0.00000000 0.00000000 0.00000000 0.250
0.07913897 0.07913897 0.07913897 0.250
0.07913897 0.15827793 0.00000000 0.250
0.00000000 0.15827793 0.00000000 0.250
k-points in reciprocal lattice and weights: High symmetry points in the Brillouin zo
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.50000000 0.50000000 0.250
0.50000000 0.25000000 0.75000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
3.15900007 3.15900007 3.15900007
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 531
k-point 2 : 0.5000 0.5000 0.5000 plane waves: 544
k-point 3 : 0.5000 0.2500 0.7500 plane waves: 524
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 524
maximum number of plane-waves: 544
maximum index in each direction:
IXMAX= 5 IYMAX= 5 IZMAX= 5
IXMIN= -6 IYMIN= -6 IZMIN= -6
WARNING: aliasing errors must be expected set NGX to 24 to avoid them
WARNING: aliasing errors must be expected set NGY to 24 to avoid them
WARNING: aliasing errors must be expected set NGZ to 24 to avoid them
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings
total amount of memory used by VASP on root node 35667. kBytes
========================================================================
base : 30000. kBytes
nonlr-proj: 456. kBytes
grid : 4665. kBytes
one-center: 31. kBytes
wavefun : 515. kBytes
INWAV: cpu time 0.00: real time 0.00
initial charge density was supplied:
number of electron 19.9999866 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1481
Maximum index for augmentation-charges 5233 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.445
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.00: real time 0.02
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.04: real time 0.15
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.12: real time 0.49
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.17: real time 0.65
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.9312210E+02 (-0.6948650E+03)
number of electron 19.9999866 magnetization
augmentation part 19.9999866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 26.74713621
Ewald energy TEWEN = -1420.79165657
-Hartree energ DENC = -624.09336583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.85571231
PAW double counting = 2207.01083238 -2206.03863617
entropy T*S EENTRO = -0.00060418
eigenvalues EBANDS = -34.89915263
atomic energy EATOM = 2116.33183429
---------------------------------------------------
free energy TOTEN = 93.12209981 eV
energy without entropy = 93.12270399 energy(sigma->0) = 93.12240190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 0.13: real time 0.54
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.13: real time 0.55
eigenvalue-minimisations : 130
total energy-change (2. order) :-0.9347944E+02 (-0.9219577E+02)
number of electron 19.9999866 magnetization
augmentation part 19.9999866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 26.74713621
Ewald energy TEWEN = -1420.79165657
-Hartree energ DENC = -624.09336583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.85571231
PAW double counting = 2207.01083238 -2206.03863617
entropy T*S EENTRO = -0.06130149
eigenvalues EBANDS = -128.31789208
atomic energy EATOM = 2116.33183429
---------------------------------------------------
free energy TOTEN = -0.35733696 eV
energy without entropy = -0.29603547 energy(sigma->0) = -0.32668622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 0.12: real time 0.40
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.12: real time 0.41
eigenvalue-minimisations : 142
total energy-change (2. order) :-0.6320370E+01 (-0.6304700E+01)
number of electron 19.9999866 magnetization
augmentation part 19.9999866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 26.74713621
Ewald energy TEWEN = -1420.79165657
-Hartree energ DENC = -624.09336583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.85571231
PAW double counting = 2207.01083238 -2206.03863617
entropy T*S EENTRO = -0.05847366
eigenvalues EBANDS = -134.64108971
atomic energy EATOM = 2116.33183429
---------------------------------------------------
free energy TOTEN = -6.67770675 eV
energy without entropy = -6.61923309 energy(sigma->0) = -6.64846992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 0.11: real time 0.33
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.11: real time 0.35
eigenvalue-minimisations : 130
total energy-change (2. order) :-0.1027920E+00 (-0.1027842E+00)
number of electron 19.9999866 magnetization
augmentation part 19.9999866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 26.74713621
Ewald energy TEWEN = -1420.79165657
-Hartree energ DENC = -624.09336583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.85571231
PAW double counting = 2207.01083238 -2206.03863617
entropy T*S EENTRO = -0.05840524
eigenvalues EBANDS = -134.74395013
atomic energy EATOM = 2116.33183429
---------------------------------------------------
free energy TOTEN = -6.78049876 eV
energy without entropy = -6.72209352 energy(sigma->0) = -6.75129614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 0.12: real time 0.22
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.12: real time 0.24
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3361200E-02 (-0.3361184E-02)
number of electron 19.9999866 magnetization
augmentation part 19.9999866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 26.74713621
Ewald energy TEWEN = -1420.79165657
-Hartree energ DENC = -624.09336583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.85571231
PAW double counting = 2207.01083238 -2206.03863617
entropy T*S EENTRO = -0.05840523
eigenvalues EBANDS = -134.74731135
atomic energy EATOM = 2116.33183429
---------------------------------------------------
free energy TOTEN = -6.78385996 eV
energy without entropy = -6.72545473 energy(sigma->0) = -6.75465734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
EDDAV: cpu time 0.13: real time 0.33
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.14: real time 0.35
eigenvalue-minimisations : 166
total energy-change (2. order) :-0.1957999E-03 (-0.1957999E-03)
number of electron 19.9999866 magnetization
augmentation part 19.9999866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 26.74713621
Ewald energy TEWEN = -1420.79165657
-Hartree energ DENC = -624.09336583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.85571231
PAW double counting = 2207.01083238 -2206.03863617
entropy T*S EENTRO = -0.05840523
eigenvalues EBANDS = -134.74750715
atomic energy EATOM = 2116.33183429
---------------------------------------------------
free energy TOTEN = -6.78405576 eV
energy without entropy = -6.72565053 energy(sigma->0) = -6.75485314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
EDDAV: cpu time 0.13: real time 0.46
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.13: real time 0.47
eigenvalue-minimisations : 150
total energy-change (2. order) :-0.3368335E-05 (-0.3367986E-05)
number of electron 19.9999866 magnetization
augmentation part 19.9999866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 26.74713621
Ewald energy TEWEN = -1420.79165657
-Hartree energ DENC = -624.09336583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.85571231
PAW double counting = 2207.01083238 -2206.03863617
entropy T*S EENTRO = -0.05840523
eigenvalues EBANDS = -134.74751051
atomic energy EATOM = 2116.33183429
---------------------------------------------------
free energy TOTEN = -6.78405912 eV
energy without entropy = -6.72565390 energy(sigma->0) = -6.75485651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
EDDAV: cpu time 0.10: real time 0.14
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.10: real time 0.14
eigenvalue-minimisations : 92
total energy-change (2. order) :-0.1259650E-07 (-0.1266204E-07)
number of electron 19.9999866 magnetization
augmentation part 19.9999866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 26.74713621
Ewald energy TEWEN = -1420.79165657
-Hartree energ DENC = -624.09336583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.85571231
PAW double counting = 2207.01083238 -2206.03863617
entropy T*S EENTRO = -0.05840523
eigenvalues EBANDS = -134.74751053
atomic energy EATOM = 2116.33183429
---------------------------------------------------
free energy TOTEN = -6.78405914 eV
energy without entropy = -6.72565391 energy(sigma->0) = -6.75485652
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 1.1897
(the norm of the test charge is 1.0000)
1-100.6484 2 -87.8773
E-fermi : 6.9094 XC(G=0): -9.4610 alpha+bet :-11.4178
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -15.0101 2.00000
2 -15.0101 2.00000
3 -15.0059 2.00000
4 -15.0059 2.00000
5 -15.0059 2.00000
6 -5.8871 2.00000
7 2.1498 2.00000
8 4.7370 2.00000
9 4.7370 2.00000
10 4.7370 2.00000
11 10.1945 0.00000
12 10.1945 0.00000
13 10.1945 0.00000
14 11.6260 0.00000
k-point 2 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -15.0152 2.00000
2 -15.0152 2.00000
3 -15.0045 2.00000
4 -14.9986 2.00000
5 -14.9986 2.00000
6 -4.6240 2.00000
7 -1.4383 2.00000
8 5.0722 2.00000
9 5.0722 2.00000
10 6.8766 1.18340
11 6.9497 0.77551
12 7.2370 0.02055
13 7.2370 0.02055
14 14.6279 0.00000
k-point 3 : 0.5000 0.2500 0.7500
band No. band energies occupation
1 -15.0213 2.00000
2 -15.0101 2.00000
3 -15.0024 2.00000
4 -15.0024 2.00000
5 -14.9950 2.00000
6 -4.2414 2.00000
7 -0.4904 2.00000
8 2.0786 2.00000
9 2.0786 2.00000
10 6.0384 2.00000
11 7.7066 0.00000
12 11.4765 0.00000
13 11.4765 0.00000
14 12.8966 0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -15.0268 2.00000
2 -15.0095 2.00000
3 -15.0050 2.00000
4 -14.9947 2.00000
5 -14.9947 2.00000
6 -4.3293 2.00000
7 0.3923 2.00000
8 1.3362 2.00000
9 3.1530 2.00000
10 3.1531 2.00000
11 9.0658 0.00000
12 11.7498 0.00000
13 11.7498 0.00000
14 13.1930 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
total charge-density along one line
x 20.0000 -0.0000 7.0092 -0.0000 4.0133 -0.0000 1.8908 0.0000 0.3283 -0.0000
x 0.0082 -0.0000 -0.0111 -0.0000 0.0097 -0.0000 0.0036 -0.0000 -0.0024 -0.0000
x -0.0003 -0.0000 0.0008 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000
x 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0000
y 20.0000 -0.0000 7.0092 -0.0000 4.0133 -0.0000 1.8908 0.0000 0.3283 0.0000
y 0.0082 -0.0000 -0.0111 -0.0000 0.0097 -0.0000 0.0036 0.0000 -0.0024 -0.0000
y -0.0003 -0.0000 0.0008 -0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000
y 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0000
z 20.0000 -0.0000 7.0092 -0.0000 4.0133 0.0000 1.8908 0.0000 0.3283 -0.0000
z 0.0082 -0.0000 -0.0111 -0.0000 0.0097 -0.0000 0.0036 -0.0000 -0.0024 -0.0000
z -0.0003 -0.0000 0.0008 -0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000
z 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0000
pseudopotential strength for first ion, spin component: 1
-16.728 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.053 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 -16.728 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 3.053 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 -16.719 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 3.050 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -16.728 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -16.719 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
3.053 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 4.392 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 3.053 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 4.392 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 3.050 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 4.393 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 3.053 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 3.050 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 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 0.667 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.667 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.667 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 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 1.340 0.685 9.967 11.992
2 1.427 2.107 0.017 3.552
------------------------------------------------
tot 2.767 2.792 9.984 15.544
CHARGE: cpu time 0.01: real time 0.05
FORLOC: cpu time 0.00: real time 0.02
FORNL : cpu time 0.05: real time 0.17
STRESS: cpu time 0.16: real time 0.57
FORCOR: cpu time 0.05: real time 0.06
FORHAR: cpu time 0.01: real time 0.03
OFIELD: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 26.74714 26.74714 26.74714
Ewald -473.59734 -473.59734 -473.59734 0.00000 -0.00000 0.00000
Hartree 207.01105 207.01105 207.01105 0.00000 0.00000 0.00000
E(xc) -94.36044 -94.36044 -94.36044 0.00006 0.00006 0.00006
Local -144.75719 -144.75719 -144.75719 0.00065 0.00065 0.00065
n-local 184.60710 182.54029 183.05960 -0.05599 -0.05605 -0.05585
augment 150.47026 150.47026 150.47026 -0.00037 -0.00037 -0.00037
Kinetic 151.28742 142.96457 146.43950 -2.13129 -2.13125 -2.13129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.81297 1.81297 1.81297 0.00000 0.00000 0.00000
in kB 46.07047 46.07047 46.07047 0.00000 0.00000 0.00000
external pressure = 46.07 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 241.08
volume of cell : 63.05
direct lattice vectors reciprocal lattice vectors
0.000000000 3.159000071 3.159000071 -0.158277933 0.158277933 0.158277933
3.159000071 0.000000000 3.159000071 0.158277933 -0.158277933 0.158277933
3.159000071 3.159000071 0.000000000 0.158277933 0.158277933 -0.158277933
length of vectors
4.467500743 4.467500743 4.467500743 0.274145421 0.274145421 0.274145421
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.227E-12 0.223E-12 0.208E-12 -.509E-14 0.225E-14 -.580E-15 0.000E+00 0.000E+00 0.265E-22 0.393E-11 0.535E-11 0.540E-11
-.661E-13 -.653E-13 -.627E-13 0.437E-14 -.203E-14 0.268E-14 0.529E-22 0.000E+00 0.000E+00 -.129E-12 -.209E-12 0.311E-14
-----------------------------------------------------------------------------------------------
0.161E-12 0.157E-12 0.146E-12 -.714E-15 0.223E-15 0.210E-14 0.529E-22 0.000E+00 0.265E-22 0.380E-11 0.514E-11 0.540E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000
3.15900 3.15900 3.15900 -0.000000 0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -6.78405914 eV
energy without entropy= -6.72565391 energy(sigma->0) = -6.75485652
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.05: real time 0.10
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 1.41: real time 4.36
4ORBIT: cpu time 0.00: real time 0.00
total charge
# of ion s p d tot
----------------------------------------
1 1.340 0.685 9.967 11.992
2 1.427 2.107 0.017 3.552
------------------------------------------------
tot 2.767 2.792 9.984 15.544
total amount of memory used by VASP on root node 35667. kBytes
========================================================================
base : 30000. kBytes
nonlr-proj: 456. kBytes
grid : 4665. kBytes
one-center: 31. kBytes
wavefun : 515. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1.681
User time (sec): 1.590
System time (sec): 0.091
Elapsed time (sec): 5.296
Maximum memory used (kb): 22680.
Average memory used (kb): 0.
Minor page faults: 6128
Major page faults: 0
Voluntary context switches: 254