vasp.5.4.1 05Feb16 (build Mar 25 2016 06:51:17) complex
executed on IFC91_ompi date 2017.08.01 17:44:05
running on 8 total cores
distrk: each k-point on 8 cores, 1 groups
distr: one band on NCORES_PER_BAND= 8 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE O 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Mo_sv 02Feb2006
VRHFIN =Mo: 4p5s4d
LEXCH = PE
EATOM = 1862.2866 eV, 136.8742 Ry
TITEL = PAW_PBE Mo_sv 02Feb2006
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 95.940; ZVAL = 14.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 242.676; ENMIN = 182.007 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 446.014
DEXC = 0.000
RMAX = 2.563 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.641 radius for radial grids
RDEPT = 2.031 core radius for aug-charge
Atomic configuration
11 entries
n l j E occ.
1 0 0.50 -19819.0341 2.0000
2 0 0.50 -2799.0127 2.0000
2 1 1.50 -2502.0276 6.0000
3 0 0.50 -476.4449 2.0000
3 1 1.50 -379.1496 6.0000
3 2 2.50 -220.9367 10.0000
4 0 0.50 -64.3378 2.0000
5 0 0.50 -4.0862 1.0000
4 1 1.50 -38.4773 6.0000
4 2 2.50 -3.7535 5.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
0 -64.3377829 23 2.100
0 -4.0861640 23 2.400
1 -38.4772993 23 2.100
1 13.6058260 23 2.100
2 -3.7534941 23 2.400
2 -5.1140767 23 2.400
3 -4.0817478 23 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= 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
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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| 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 Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.0074 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
POSCAR: Mo4 O12
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 0.250 0.433 0.598- 5 1.67 13 1.76 10 1.94 10 1.94 13 2.13 9 2.39 2 3.48 2 3.48
2 0.750 0.567 0.402- 6 1.67 15 1.76 9 1.94 9 1.94 15 2.13 10 2.39 1 3.48 1 3.48
3 0.750 0.933 0.902- 7 1.67 14 1.76 12 1.94 12 1.94 14 2.13 11 2.39 4 3.48 4 3.48
4 0.250 0.067 0.098- 8 1.67 16 1.76 11 1.94 11 1.94 16 2.13 12 2.39 3 3.48 3 3.48
5 0.250 0.470 0.711- 1 1.67
6 0.750 0.530 0.289- 2 1.67
7 0.750 0.970 0.789- 3 1.67
8 0.250 0.030 0.211- 4 1.67
9 0.250 0.498 0.438- 2 1.94 2 1.94 1 2.39
10 0.750 0.502 0.562- 1 1.94 1 1.94 2 2.39
11 0.750 0.998 0.062- 4 1.94 4 1.94 3 2.39
12 0.250 0.002 0.938- 3 1.94 3 1.94 4 2.39
13 0.250 0.981 0.583- 1 1.76 1 2.13
14 0.750 0.481 0.917- 3 1.76 3 2.13
15 0.750 0.019 0.417- 2 1.76 2 2.13
16 0.250 0.519 0.083- 4 1.76 4 2.13
LATTYP: Found a simple orthorhombic cell.
ALAT = 3.6843993865
B/A-ratio = 1.0494272004
C/A-ratio = 4.0174555002
Lattice vectors:
A1 = ( 3.6843993865, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 3.8665089334, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 14.8019105802)
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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
Automatic generation of k-mesh.
generate k-points for: 8 7 2
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 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 1.000000 180.000000 0.000000 0.000000 1.000000 0.500000 0.500000 0.500000
4 -1.000000 180.000000 0.000000 0.000000 1.000000 0.500000 0.500000 0.500000
5 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.500000 0.500000
6 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.500000 0.500000
7 1.000000 180.000000 1.000000 0.000000 0.000000 0.500000 0.000000 0.000000
8 -1.000000 180.000000 1.000000 0.000000 0.000000 0.500000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 40 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.125000 0.000000 0.000000 2.000000
0.250000 0.000000 0.000000 2.000000
0.375000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.142857 0.000000 2.000000
0.125000 0.142857 0.000000 4.000000
0.250000 0.142857 0.000000 4.000000
0.375000 0.142857 0.000000 4.000000
0.500000 0.142857 0.000000 2.000000
0.000000 0.285714 0.000000 2.000000
0.125000 0.285714 0.000000 4.000000
0.250000 0.285714 0.000000 4.000000
0.375000 0.285714 0.000000 4.000000
0.500000 0.285714 0.000000 2.000000
0.000000 0.428571 0.000000 2.000000
0.125000 0.428571 0.000000 4.000000
0.250000 0.428571 0.000000 4.000000
0.375000 0.428571 0.000000 4.000000
0.500000 0.428571 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.125000 0.000000 0.500000 2.000000
0.250000 0.000000 0.500000 2.000000
0.375000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.142857 0.500000 2.000000
0.125000 0.142857 0.500000 4.000000
0.250000 0.142857 0.500000 4.000000
0.375000 0.142857 0.500000 4.000000
0.500000 0.142857 0.500000 2.000000
0.000000 0.285714 0.500000 2.000000
0.125000 0.285714 0.500000 4.000000
0.250000 0.285714 0.500000 4.000000
0.375000 0.285714 0.500000 4.000000
0.500000 0.285714 0.500000 2.000000
0.000000 0.428571 0.500000 2.000000
0.125000 0.428571 0.500000 4.000000
0.250000 0.428571 0.500000 4.000000
0.375000 0.428571 0.500000 4.000000
0.500000 0.428571 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.033927 0.000000 0.000000 2.000000
0.067854 0.000000 0.000000 2.000000
0.101780 0.000000 0.000000 2.000000
0.135707 0.000000 0.000000 1.000000
0.000000 0.036947 0.000000 2.000000
0.033927 0.036947 0.000000 4.000000
0.067854 0.036947 0.000000 4.000000
0.101780 0.036947 0.000000 4.000000
0.135707 0.036947 0.000000 2.000000
0.000000 0.073895 0.000000 2.000000
0.033927 0.073895 0.000000 4.000000
0.067854 0.073895 0.000000 4.000000
0.101780 0.073895 0.000000 4.000000
0.135707 0.073895 0.000000 2.000000
0.000000 0.110842 0.000000 2.000000
0.033927 0.110842 0.000000 4.000000
0.067854 0.110842 0.000000 4.000000
0.101780 0.110842 0.000000 4.000000
0.135707 0.110842 0.000000 2.000000
0.000000 0.000000 0.033779 1.000000
0.033927 0.000000 0.033779 2.000000
0.067854 0.000000 0.033779 2.000000
0.101780 0.000000 0.033779 2.000000
0.135707 0.000000 0.033779 1.000000
0.000000 0.036947 0.033779 2.000000
0.033927 0.036947 0.033779 4.000000
0.067854 0.036947 0.033779 4.000000
0.101780 0.036947 0.033779 4.000000
0.135707 0.036947 0.033779 2.000000
0.000000 0.073895 0.033779 2.000000
0.033927 0.073895 0.033779 4.000000
0.067854 0.073895 0.033779 4.000000
0.101780 0.073895 0.033779 4.000000
0.135707 0.073895 0.033779 2.000000
0.000000 0.110842 0.033779 2.000000
0.033927 0.110842 0.033779 4.000000
0.067854 0.110842 0.033779 4.000000
0.101780 0.110842 0.033779 4.000000
0.135707 0.110842 0.033779 2.000000
TETIRR: Found 336 inequivalent tetrahedra from 672
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 40 k-points in BZ NKDIM = 40 number of bands NBANDS= 76
number of dos NEDOS = 301 number of ions NIONS = 16
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 84672
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 17758
dimension x,y,z NGX = 28 NGY = 28 NGZ = 108
dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 216
support grid NGXF= 56 NGYF= 56 NGZF= 216
ions per type = 4 12
NGX,Y,Z is equivalent to a cutoff of 12.63, 12.04, 12.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.27, 24.08, 24.26 a.u.
I would recommend the setting:
dimension x,y,z NGX = 27 NGY = 28 NGZ = 108
SYSTEM = unknown system
POSCAR = Mo4 O12
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 = 2 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. 6.72 7.05 26.99*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 4; NELMDL= -5 # 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 = -.1E-02 stopping-criterion for IOM
NSW = 10 number of steps for IOM
NBLOCK = 1; KBLOCK = 10 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 = 0.0100 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= -0.310E-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 = 95.94 16.00
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 = 128.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = -5; SIGMA = 0.01 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 = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.33E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.18 88.94
Fermi-wavevector in a.u.,A,eV,Ry = 1.386150 2.619444 26.142406 1.921413
Thomas-Fermi vector in A = 2.510493
Write flags
LWAVE = F write WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = T 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 will be updated 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
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 12
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 210.86
direct lattice vectors reciprocal lattice vectors
3.684399386 0.000000000 0.000000000 0.271414658 0.000000000 0.000000000
0.000000000 3.866508933 0.000000000 0.000000000 0.258631240 0.000000000
0.000000000 0.000000000 14.801910580 0.000000000 0.000000000 0.067558846
length of vectors
3.684399386 3.866508933 14.801910580 0.271414658 0.258631240 0.067558846
k-points in units of 2pi/SCALE and weight: read from INCAR
0.00000000 0.00000000 0.00000000 0.009
0.03392683 0.00000000 0.00000000 0.018
0.06785366 0.00000000 0.00000000 0.018
0.10178050 0.00000000 0.00000000 0.018
0.13570733 0.00000000 0.00000000 0.009
0.00000000 0.03694732 0.00000000 0.018
0.03392683 0.03694732 0.00000000 0.036
0.06785366 0.03694732 0.00000000 0.036
0.10178050 0.03694732 0.00000000 0.036
0.13570733 0.03694732 0.00000000 0.018
0.00000000 0.07389464 0.00000000 0.018
0.03392683 0.07389464 0.00000000 0.036
0.06785366 0.07389464 0.00000000 0.036
0.10178050 0.07389464 0.00000000 0.036
0.13570733 0.07389464 0.00000000 0.018
0.00000000 0.11084196 0.00000000 0.018
0.03392683 0.11084196 0.00000000 0.036
0.06785366 0.11084196 0.00000000 0.036
0.10178050 0.11084196 0.00000000 0.036
0.13570733 0.11084196 0.00000000 0.018
0.00000000 0.00000000 0.03377942 0.009
0.03392683 0.00000000 0.03377942 0.018
0.06785366 0.00000000 0.03377942 0.018
0.10178050 0.00000000 0.03377942 0.018
0.13570733 0.00000000 0.03377942 0.009
0.00000000 0.03694732 0.03377942 0.018
0.03392683 0.03694732 0.03377942 0.036
0.06785366 0.03694732 0.03377942 0.036
0.10178050 0.03694732 0.03377942 0.036
0.13570733 0.03694732 0.03377942 0.018
0.00000000 0.07389464 0.03377942 0.018
0.03392683 0.07389464 0.03377942 0.036
0.06785366 0.07389464 0.03377942 0.036
0.10178050 0.07389464 0.03377942 0.036
0.13570733 0.07389464 0.03377942 0.018
0.00000000 0.11084196 0.03377942 0.018
0.03392683 0.11084196 0.03377942 0.036
0.06785366 0.11084196 0.03377942 0.036
0.10178050 0.11084196 0.03377942 0.036
0.13570733 0.11084196 0.03377942 0.018
k-points in reciprocal lattice and weights: read from INCAR
0.00000000 0.00000000 0.00000000 0.009
0.12500000 0.00000000 0.00000000 0.018
0.25000000 0.00000000 0.00000000 0.018
0.37500000 0.00000000 0.00000000 0.018
0.50000000 0.00000000 0.00000000 0.009
0.00000000 0.14285714 0.00000000 0.018
0.12500000 0.14285714 0.00000000 0.036
0.25000000 0.14285714 0.00000000 0.036
0.37500000 0.14285714 0.00000000 0.036
0.50000000 0.14285714 0.00000000 0.018
0.00000000 0.28571429 0.00000000 0.018
0.12500000 0.28571429 0.00000000 0.036
0.25000000 0.28571429 0.00000000 0.036
0.37500000 0.28571429 0.00000000 0.036
0.50000000 0.28571429 0.00000000 0.018
0.00000000 0.42857143 0.00000000 0.018
0.12500000 0.42857143 0.00000000 0.036
0.25000000 0.42857143 0.00000000 0.036
0.37500000 0.42857143 0.00000000 0.036
0.50000000 0.42857143 0.00000000 0.018
0.00000000 0.00000000 0.50000000 0.009
0.12500000 0.00000000 0.50000000 0.018
0.25000000 0.00000000 0.50000000 0.018
0.37500000 0.00000000 0.50000000 0.018
0.50000000 0.00000000 0.50000000 0.009
0.00000000 0.14285714 0.50000000 0.018
0.12500000 0.14285714 0.50000000 0.036
0.25000000 0.14285714 0.50000000 0.036
0.37500000 0.14285714 0.50000000 0.036
0.50000000 0.14285714 0.50000000 0.018
0.00000000 0.28571429 0.50000000 0.018
0.12500000 0.28571429 0.50000000 0.036
0.25000000 0.28571429 0.50000000 0.036
0.37500000 0.28571429 0.50000000 0.036
0.50000000 0.28571429 0.50000000 0.018
0.00000000 0.42857143 0.50000000 0.018
0.12500000 0.42857143 0.50000000 0.036
0.25000000 0.42857143 0.50000000 0.036
0.37500000 0.42857143 0.50000000 0.036
0.50000000 0.42857143 0.50000000 0.018
position of ions in fractional coordinates (direct lattice)
0.25000000 0.43259207 0.59818626
0.75000000 0.56740790 0.40181377
0.75000000 0.93259210 0.90181374
0.25000000 0.06740792 0.09818624
0.25000000 0.47018649 0.71089090
0.75000000 0.52981351 0.28910910
0.75000000 0.97018649 0.78910910
0.25000000 0.02981351 0.21089090
0.25000000 0.49843461 0.43764902
0.75000000 0.50156536 0.56235095
0.75000000 0.99843464 0.06235097
0.25000000 0.00156539 0.93764905
0.25000000 0.98054240 0.58304462
0.75000000 0.48054240 0.91695538
0.75000000 0.01945759 0.41695541
0.25000000 0.51945760 0.08304460
position of ions in cartesian coordinates (Angst):
0.92109985 1.67262109 8.85429956
2.76329954 2.19388773 5.94761146
2.76329954 3.60587567 13.34856631
0.92109985 0.26063332 1.45334395
0.92109985 1.81798026 10.52254354
2.76329954 2.04852867 4.27936704
2.76329954 3.75123473 11.68032233
0.92109985 0.11527421 3.12158825
0.92109985 1.92720188 6.47804172
2.76329954 1.93930694 8.32386843
2.76329954 3.86045644 0.92291352
0.92109985 0.00605258 13.87899744
0.92109985 3.79127595 8.63017427
2.76329954 1.85802148 13.57269160
2.76329954 0.07523295 6.17173675
0.92109985 2.00848746 1.22921876
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5347
k-point 2 : 0.1250 0.0000 0.0000 plane waves: 5327
k-point 3 : 0.2500 0.0000 0.0000 plane waves: 5329
k-point 4 : 0.3750 0.0000 0.0000 plane waves: 5350
k-point 5 : 0.5000 0.0000 0.0000 plane waves: 5326
k-point 6 : 0.0000 0.1429 0.0000 plane waves: 5358
k-point 7 : 0.1250 0.1429 0.0000 plane waves: 5355
k-point 8 : 0.2500 0.1429 0.0000 plane waves: 5345
k-point 9 : 0.3750 0.1429 0.0000 plane waves: 5340
k-point 10 : 0.5000 0.1429 0.0000 plane waves: 5322
k-point 11 : 0.0000 0.2857 0.0000 plane waves: 5350
k-point 12 : 0.1250 0.2857 0.0000 plane waves: 5359
k-point 13 : 0.2500 0.2857 0.0000 plane waves: 5356
k-point 14 : 0.3750 0.2857 0.0000 plane waves: 5347
k-point 15 : 0.5000 0.2857 0.0000 plane waves: 5370
k-point 16 : 0.0000 0.4286 0.0000 plane waves: 5384
k-point 17 : 0.1250 0.4286 0.0000 plane waves: 5362
k-point 18 : 0.2500 0.4286 0.0000 plane waves: 5342
k-point 19 : 0.3750 0.4286 0.0000 plane waves: 5371
k-point 20 : 0.5000 0.4286 0.0000 plane waves: 5366
k-point 21 : 0.0000 0.0000 0.5000 plane waves: 5350
k-point 22 : 0.1250 0.0000 0.5000 plane waves: 5336
k-point 23 : 0.2500 0.0000 0.5000 plane waves: 5308
k-point 24 : 0.3750 0.0000 0.5000 plane waves: 5336
k-point 25 : 0.5000 0.0000 0.5000 plane waves: 5332
k-point 26 : 0.0000 0.1429 0.5000 plane waves: 5350
k-point 27 : 0.1250 0.1429 0.5000 plane waves: 5342
k-point 28 : 0.2500 0.1429 0.5000 plane waves: 5350
k-point 29 : 0.3750 0.1429 0.5000 plane waves: 5344
k-point 30 : 0.5000 0.1429 0.5000 plane waves: 5360
k-point 31 : 0.0000 0.2857 0.5000 plane waves: 5364
k-point 32 : 0.1250 0.2857 0.5000 plane waves: 5364
k-point 33 : 0.2500 0.2857 0.5000 plane waves: 5358
k-point 34 : 0.3750 0.2857 0.5000 plane waves: 5362
k-point 35 : 0.5000 0.2857 0.5000 plane waves: 5368
k-point 36 : 0.0000 0.4286 0.5000 plane waves: 5388
k-point 37 : 0.1250 0.4286 0.5000 plane waves: 5376
k-point 38 : 0.2500 0.4286 0.5000 plane waves: 5360
k-point 39 : 0.3750 0.4286 0.5000 plane waves: 5360
k-point 40 : 0.5000 0.4286 0.5000 plane waves: 5352
maximum and minimum number of plane-waves per node : 691 638
maximum number of plane-waves: 5388
maximum index in each direction:
IXMAX= 6 IYMAX= 7 IZMAX= 26
IXMIN= -7 IYMIN= -7 IZMIN= -27
NGX is ok and might be reduce to 28
WARNING: aliasing errors must be expected set NGY to 30 to avoid them
NGZ is ok and might be reduce to 108
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP on root node 80740. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 7984. kBytes
fftplans : 3225. kBytes
grid : 5258. kBytes
one-center: 31. kBytes
wavefun : 34242. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 13 NGY = 15 NGZ = 53
(NGX = 56 NGY = 56 NGZ =216)
gives a total of 10335 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 128.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2143 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.298
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
FEWALD executed in parallel
FEWALD: cpu time 0.0000: real time 0.0019
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0640: real time 0.0631
SETDIJ: cpu time 0.0040: real time 0.0078
EDDAV: cpu time 10.8360: real time 10.8386
BZINTS: Fermi energy: 17.768662;128.000000 electrons
Band energy:-300.331139; BLOECHL correction: -0.106170
DOS: cpu time 0.0640: real time 0.0630
--------------------------------------------
LOOP: cpu time 10.9720: real time 10.9750
eigenvalue-minimisations : 6392
total energy-change (2. order) : 0.1255396E+04 (-0.7612791E+04)
number of electron 128.0000000 magnetization
augmentation part 128.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4223.93539453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 601.39069753
PAW double counting = 10144.44110601 -10085.49656752
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -300.33113919
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1255.39642518 eV
energy without entropy = 1255.39642518 energy(sigma->0) = 1255.39642518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 12.5640: real time 12.5748
BZINTS: Fermi energy: 3.134174;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0120: real time 0.0103
--------------------------------------------
LOOP: cpu time 12.5760: real time 12.5856
eigenvalue-minimisations : 7324
total energy-change (2. order) :-0.1347872E+04 (-0.1302211E+04)
number of electron 128.0000000 magnetization
augmentation part 128.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4223.93539453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 601.39069753
PAW double counting = 10144.44110601 -10085.49656752
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1648.20267597
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.47511160 eV
energy without entropy = -92.47511160 energy(sigma->0) = -92.47511160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 12.0840: real time 12.0863
BZINTS: Fermi energy: -0.344502;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0120: real time 0.0107
--------------------------------------------
LOOP: cpu time 12.1000: real time 12.1023
eigenvalue-minimisations : 6984
total energy-change (2. order) :-0.8092803E+02 (-0.8028259E+02)
number of electron 128.0000000 magnetization
augmentation part 128.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4223.93539453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 601.39069753
PAW double counting = 10144.44110601 -10085.49656752
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1729.13070919
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.40314482 eV
energy without entropy = -173.40314482 energy(sigma->0) = -173.40314482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 12.9920: real time 12.9941
BZINTS: Fermi energy: -0.355543;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0080: real time 0.0105
--------------------------------------------
LOOP: cpu time 13.0000: real time 13.0050
eigenvalue-minimisations : 7064
total energy-change (2. order) :-0.1511370E+01 (-0.1504677E+01)
number of electron 128.0000000 magnetization
augmentation part 128.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4223.93539453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 601.39069753
PAW double counting = 10144.44110601 -10085.49656752
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1730.64207920
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.91451483 eV
energy without entropy = -174.91451483 energy(sigma->0) = -174.91451483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 12.6960: real time 12.7024
BZINTS: Fermi energy: -0.437390;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0080: real time 0.0064
CHARGE: cpu time 0.8680: real time 0.8710
MIXING: cpu time 0.0040: real time 0.0027
--------------------------------------------
LOOP: cpu time 13.5800: real time 13.5830
eigenvalue-minimisations : 6804
total energy-change (2. order) :-0.3552496E-01 (-0.3547255E-01)
number of electron 127.9999997 magnetization
augmentation part 16.8994948 magnetization
Broyden mixing:
rms(total) = 0.11750E+02 rms(broyden)= 0.11750E+02
rms(prec ) = 0.11993E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4223.93539453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 601.39069753
PAW double counting = 10144.44110601 -10085.49656752
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1730.67760416
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.95003979 eV
energy without entropy = -174.95003979 energy(sigma->0) = -174.95003979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0680: real time 0.0690
SETDIJ: cpu time 0.0080: real time 0.0088
EDDAV: cpu time 11.9640: real time 11.9627
BZINTS: Fermi energy: 2.877159;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0080: real time 0.0088
CHARGE: cpu time 0.8680: real time 0.8679
MIXING: cpu time 0.0040: real time 0.0024
--------------------------------------------
LOOP: cpu time 12.9200: real time 12.9202
eigenvalue-minimisations : 6392
total energy-change (2. order) : 0.2623289E+02 (-0.2307354E+02)
number of electron 128.0000002 magnetization
augmentation part 17.4141994 magnetization
Broyden mixing:
rms(total) = 0.25908E+01 rms(broyden)= 0.25888E+01
rms(prec ) = 0.30755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4196.09474746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 608.48642164
PAW double counting = 12961.05002634 -12928.60553833
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1712.88103888
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.71715383 eV
energy without entropy = -148.71715383 energy(sigma->0) = -148.71715383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0680: real time 0.0690
SETDIJ: cpu time 0.0080: real time 0.0090
EDDAV: cpu time 11.5920: real time 11.5922
BZINTS: Fermi energy: 2.029634;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0080: real time 0.0063
CHARGE: cpu time 0.8720: real time 0.8745
MIXING: cpu time 0.0040: real time 0.0026
--------------------------------------------
LOOP: cpu time 12.5520: real time 12.5542
eigenvalue-minimisations : 6168
total energy-change (2. order) : 0.9684443E+00 (-0.9426989E+01)
number of electron 127.9999996 magnetization
augmentation part 16.6727535 magnetization
Broyden mixing:
rms(total) = 0.39839E+01 rms(broyden)= 0.39834E+01
rms(prec ) = 0.41722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.7813 0.5542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4238.93909243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.07571664
PAW double counting = 13895.09276682 -13853.42010500
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1674.88571847
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.74870957 eV
energy without entropy = -147.74870957 energy(sigma->0) = -147.74870957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0720: real time 0.0697
SETDIJ: cpu time 0.0080: real time 0.0089
EDDAV: cpu time 11.5400: real time 11.5419
BZINTS: Fermi energy: 1.952089;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0080: real time 0.0088
CHARGE: cpu time 0.8280: real time 0.8285
MIXING: cpu time 0.0040: real time 0.0025
--------------------------------------------
LOOP: cpu time 12.4600: real time 12.4610
eigenvalue-minimisations : 6256
total energy-change (2. order) : 0.7279004E+01 (-0.1286808E+01)
number of electron 127.9999998 magnetization
augmentation part 16.9217762 magnetization
Broyden mixing:
rms(total) = 0.73444E+00 rms(broyden)= 0.73430E+00
rms(prec ) = 0.78305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
1.8529 1.0356 0.5814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4196.61878497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.14594055
PAW double counting = 15220.71374060 -15187.72956345
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1701.30876116
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.46970556 eV
energy without entropy = -140.46970556 energy(sigma->0) = -140.46970556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0680: real time 0.0667
SETDIJ: cpu time 0.0080: real time 0.0081
EDDAV: cpu time 12.8200: real time 12.8221
BZINTS: Fermi energy: 1.934635;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0080: real time 0.0088
CHARGE: cpu time 0.8840: real time 0.8833
MIXING: cpu time 0.0040: real time 0.0027
--------------------------------------------
LOOP: cpu time 13.7920: real time 13.7925
eigenvalue-minimisations : 7300
total energy-change (2. order) :-0.1335728E+00 (-0.5065467E+00)
number of electron 127.9999999 magnetization
augmentation part 17.0050035 magnetization
Broyden mixing:
rms(total) = 0.39824E+00 rms(broyden)= 0.39792E+00
rms(prec ) = 0.44072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0623
1.9484 0.6300 0.8354 0.8354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4192.29476965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.42282012
PAW double counting = 15453.90419766 -15423.25560767
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1703.70764171
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.60327838 eV
energy without entropy = -140.60327838 energy(sigma->0) = -140.60327838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0720: real time 0.0721
SETDIJ: cpu time 0.0080: real time 0.0083
EDDAV: cpu time 12.5880: real time 12.5906
BZINTS: Fermi energy: 2.099074;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0080: real time 0.0075
CHARGE: cpu time 0.8120: real time 0.8105
MIXING: cpu time 0.0000: real time 0.0027
--------------------------------------------
LOOP: cpu time 13.4880: real time 13.4923
eigenvalue-minimisations : 7100
total energy-change (2. order) : 0.1212854E+00 (-0.3893300E-01)
number of electron 127.9999998 magnetization
augmentation part 16.9897811 magnetization
Broyden mixing:
rms(total) = 0.18335E+00 rms(broyden)= 0.18332E+00
rms(prec ) = 0.18767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
2.0305 2.0305 0.6119 0.7950 0.7950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4192.54025305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.25305722
PAW double counting = 15465.96144559 -15435.28099469
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1703.20297094
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.48199300 eV
energy without entropy = -140.48199300 energy(sigma->0) = -140.48199300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0640: real time 0.0672
SETDIJ: cpu time 0.0120: real time 0.0090
EDDAV: cpu time 11.8200: real time 11.8243
BZINTS: Fermi energy: 2.066981;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0120: real time 0.0105
CHARGE: cpu time 0.8320: real time 0.8311
MIXING: cpu time 0.0040: real time 0.0035
--------------------------------------------
LOOP: cpu time 12.7480: real time 12.7461
eigenvalue-minimisations : 6668
total energy-change (2. order) :-0.9225044E-03 (-0.1415841E-01)
number of electron 127.9999998 magnetization
augmentation part 16.9828742 magnetization
Broyden mixing:
rms(total) = 0.62351E-01 rms(broyden)= 0.62299E-01
rms(prec ) = 0.68224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
2.2425 2.2425 0.8010 0.5943 0.7088 0.7088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4191.89125090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.17364903
PAW double counting = 15368.96554236 -15338.26126871
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1703.79731016
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.48291550 eV
energy without entropy = -140.48291550 energy(sigma->0) = -140.48291550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0680: real time 0.0689
SETDIJ: cpu time 0.0080: real time 0.0087
EDDAV: cpu time 13.7600: real time 13.7605
BZINTS: Fermi energy: 2.022466;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0120: real time 0.0104
CHARGE: cpu time 0.8720: real time 0.8729
MIXING: cpu time 0.0040: real time 0.0032
--------------------------------------------
LOOP: cpu time 14.7240: real time 14.7255
eigenvalue-minimisations : 7696
total energy-change (2. order) : 0.9042849E-03 (-0.1068244E-02)
number of electron 127.9999998 magnetization
augmentation part 16.9864261 magnetization
Broyden mixing:
rms(total) = 0.54687E-01 rms(broyden)= 0.54683E-01
rms(prec ) = 0.59737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
2.2312 2.2312 1.0088 0.8329 0.8329 0.6442 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4191.71636797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.15111342
PAW double counting = 15366.86330853 -15336.26596588
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1703.84182218
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.48201122 eV
energy without entropy = -140.48201122 energy(sigma->0) = -140.48201122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0680: real time 0.0703
SETDIJ: cpu time 0.0120: real time 0.0088
EDDAV: cpu time 12.1680: real time 12.1717
BZINTS: Fermi energy: 2.006305;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0120: real time 0.0105
CHARGE: cpu time 0.8720: real time 0.8718
MIXING: cpu time 0.0040: real time 0.0034
--------------------------------------------
LOOP: cpu time 13.1360: real time 13.1373
eigenvalue-minimisations : 6624
total energy-change (2. order) : 0.1857162E-02 (-0.4587163E-03)
number of electron 127.9999998 magnetization
augmentation part 16.9871624 magnetization
Broyden mixing:
rms(total) = 0.25376E-01 rms(broyden)= 0.25372E-01
rms(prec ) = 0.28254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
2.2019 2.2019 1.0827 1.0827 0.9749 0.6062 0.7446 0.7446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4192.14030909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.18053507
PAW double counting = 15383.71902644 -15353.18930549
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1703.37782386
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.48015406 eV
energy without entropy = -140.48015406 energy(sigma->0) = -140.48015406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0680: real time 0.0678
SETDIJ: cpu time 0.0080: real time 0.0087
EDDAV: cpu time 12.4920: real time 12.4999
BZINTS: Fermi energy: 2.009678;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0120: real time 0.0104
CHARGE: cpu time 0.8720: real time 0.8711
MIXING: cpu time 0.0040: real time 0.0033
--------------------------------------------
LOOP: cpu time 13.4560: real time 13.4620
eigenvalue-minimisations : 6860
total energy-change (2. order) : 0.4541438E-03 (-0.1652638E-03)
number of electron 127.9999998 magnetization
augmentation part 16.9867003 magnetization
Broyden mixing:
rms(total) = 0.11138E-01 rms(broyden)= 0.11134E-01
rms(prec ) = 0.12323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
2.4416 1.8389 1.8389 0.6081 0.9229 0.9277 0.9277 0.7833 0.7833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4192.51085685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.20202379
PAW double counting = 15389.04082455 -15358.51958520
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1703.01982909
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.47969991 eV
energy without entropy = -140.47969991 energy(sigma->0) = -140.47969991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0680: real time 0.0711
SETDIJ: cpu time 0.0120: real time 0.0086
EDDAV: cpu time 13.1360: real time 13.1437
BZINTS: Fermi energy: 2.009362;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0120: real time 0.0105
CHARGE: cpu time 0.8720: real time 0.8741
MIXING: cpu time 0.0040: real time 0.0034
--------------------------------------------
LOOP: cpu time 14.1040: real time 14.1121
eigenvalue-minimisations : 7352
total energy-change (2. order) : 0.8571763E-04 (-0.5603733E-04)
number of electron 127.9999998 magnetization
augmentation part 16.9874517 magnetization
Broyden mixing:
rms(total) = 0.15133E-02 rms(broyden)= 0.14944E-02
rms(prec ) = 0.16818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
2.4905 1.9225 1.9225 1.1279 0.6085 1.0019 0.9406 0.9406 0.7758 0.7758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4192.68859585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.21664431
PAW double counting = 15392.57941585 -15362.06944544
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1702.84535595
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.47961420 eV
energy without entropy = -140.47961420 energy(sigma->0) = -140.47961420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0720: real time 0.0719
SETDIJ: cpu time 0.0080: real time 0.0081
EDDAV: cpu time 11.8400: real time 11.8400
BZINTS: Fermi energy: 2.010122;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0080: real time 0.0075
CHARGE: cpu time 0.8720: real time 0.8727
MIXING: cpu time 0.0040: real time 0.0038
--------------------------------------------
LOOP: cpu time 12.8040: real time 12.8047
eigenvalue-minimisations : 6472
total energy-change (2. order) :-0.9718253E-05 (-0.4513529E-05)
number of electron 127.9999998 magnetization
augmentation part 16.9873208 magnetization
Broyden mixing:
rms(total) = 0.79386E-03 rms(broyden)= 0.79305E-03
rms(prec ) = 0.87444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
2.4656 1.9821 1.9821 1.5548 1.2052 0.6084 0.9091 0.8470 0.8470 0.7934
0.7934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4192.76310748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.21913731
PAW double counting = 15392.46253513 -15361.94515375
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1702.78075800
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.47962391 eV
energy without entropy = -140.47962391 energy(sigma->0) = -140.47962391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0680: real time 0.0700
SETDIJ: cpu time 0.0120: real time 0.0089
EDDAV: cpu time 10.8200: real time 10.8211
BZINTS: Fermi energy: 2.010204;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0080: real time 0.0105
CHARGE: cpu time 0.8840: real time 0.8824
MIXING: cpu time 0.0040: real time 0.0037
--------------------------------------------
LOOP: cpu time 11.7960: real time 11.7971
eigenvalue-minimisations : 5420
total energy-change (2. order) :-0.1707058E-05 (-0.3775422E-06)
number of electron 127.9999998 magnetization
augmentation part 16.9874079 magnetization
Broyden mixing:
rms(total) = 0.80795E-03 rms(broyden)= 0.80785E-03
rms(prec ) = 0.92081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
2.5259 2.4824 1.9073 1.9073 1.1612 1.1612 0.6085 0.8548 0.8834 0.8834
0.7784 0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4192.78833247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.22084308
PAW double counting = 15392.16638289 -15361.64618207
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1702.76005992
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.47962562 eV
energy without entropy = -140.47962562 energy(sigma->0) = -140.47962562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0720: real time 0.0723
SETDIJ: cpu time 0.0080: real time 0.0086
EDDAV: cpu time 9.3880: real time 9.3895
BZINTS: Fermi energy: 2.010445;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0120: real time 0.0103
--------------------------------------------
LOOP: cpu time 9.5280: real time 9.5320
eigenvalue-minimisations : 4460
total energy-change (2. order) : 0.2873276E-06 (-0.2851557E-06)
number of electron 127.9999998 magnetization
augmentation part 16.9874079 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31618670
Ewald energy TEWEN = -7981.90868439
-Hartree energ DENC = -4192.80551288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.22087078
PAW double counting = 15391.97190580 -15361.44903777
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1702.74557414
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.47962533 eV
energy without entropy = -140.47962533 energy(sigma->0) = -140.47962533
--------------------------------------------------------------------------------------------------------
the core state eigenenergies are
1- 1s -19814.4876 2s -2794.8830 2p -2497.8677 3s -471.9645 3p -374.6714
3d -216.5172
2- 1s -19814.4875 2s -2794.8830 2p -2497.8677 3s -471.9645 3p -374.6714
3d -216.5172
3- 1s -19814.4875 2s -2794.8830 2p -2497.8677 3s -471.9645 3p -374.6714
3d -216.5172
4- 1s -19814.4875 2s -2794.8830 2p -2497.8677 3s -471.9645 3p -374.6714
3d -216.5172
5- 1s -503.1778
6- 1s -503.1777
7- 1s -503.1778
8- 1s -503.1777
9- 1s -503.0072
10- 1s -503.0072
11- 1s -503.0072
12- 1s -503.0072
13- 1s -502.8655
14- 1s -502.8655
15- 1s -502.8655
16- 1s -502.8655
E-fermi : 2.0104 XC(G=0): -10.2623 alpha+bet :-10.1885
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -59.3574 2.00000
2 -59.3573 2.00000
3 -59.3514 2.00000
4 -59.3514 2.00000
5 -33.8827 2.00000
6 -33.8812 2.00000
7 -33.8170 2.00000
8 -33.8156 2.00000
9 -33.5668 2.00000
10 -33.5667 2.00000
11 -33.5612 2.00000
12 -33.5612 2.00000
13 -33.4660 2.00000
14 -33.4659 2.00000
15 -33.4423 2.00000
16 -33.4423 2.00000
17 -15.9858 2.00000
18 -15.9611 2.00000
19 -15.3428 2.00000
20 -15.3424 2.00000
21 -15.0183 2.00000
22 -15.0162 2.00000
23 -14.9696 2.00000
24 -14.9550 2.00000
25 -14.4264 2.00000
26 -14.3895 2.00000
27 -13.9841 2.00000
28 -13.9644 2.00000
29 -3.6103 2.00000
30 -3.3502 2.00000
31 -3.2941 2.00000
32 -3.2492 2.00000
33 -2.0057 2.00000
34 -1.9839 2.00000
35 -1.9700 2.00000
36 -1.8442 2.00000
37 -1.4409 2.00000
38 -1.3093 2.00000
39 -1.2810 2.00000
40 -0.9492 2.00000
41 -0.5467 2.00000
42 -0.5074 2.00000
43 -0.3130 2.00000
44 -0.3033 2.00000
45 -0.1945 2.00000
46 -0.1495 2.00000
47 -0.1089 2.00000
48 -0.0708 2.00000
49 -0.0093 2.00000
50 0.0025 2.00000
51 0.0207 2.00000
52 0.0215 2.00000
53 0.1576 2.00000
54 0.1979 2.00000
55 0.2071 2.00000
56 0.2564 2.00000
57 0.3033 2.00000
58 0.4307 2.00000
59 0.5510 2.00000
60 0.8533 2.00000
61 0.8845 2.00000
62 0.9962 2.00000
63 1.0808 2.00000
64 1.1047 2.00000
65 3.6570 0.00000
66 3.6670 0.00000
67 3.7382 0.00000
68 3.7399 0.00000
69 5.4640 0.00000
70 5.6455 0.00000
71 5.7056 0.00000
72 5.9069 0.00000
73 6.5640 0.00000
74 6.7056 0.00000
75 6.7474 0.00000
76 6.8702 0.00000
k-point 2 : 0.1250 0.0000 0.0000
band No. band energies occupation
1 -59.3566 2.00000
2 -59.3566 2.00000
3 -59.3511 2.00000
4 -59.3511 2.00000
5 -33.8797 2.00000
6 -33.8783 2.00000
7 -33.8184 2.00000
8 -33.8170 2.00000
9 -33.5664 2.00000
10 -33.5663 2.00000
11 -33.5606 2.00000
12 -33.5606 2.00000
13 -33.4837 2.00000
14 -33.4837 2.00000
15 -33.4606 2.00000
16 -33.4606 2.00000
17 -15.8705 2.00000
18 -15.8458 2.00000
19 -15.2436 2.00000
20 -15.2432 2.00000
21 -14.9972 2.00000
22 -14.9952 2.00000
23 -14.9643 2.00000
24 -14.9503 2.00000
25 -14.4045 2.00000
26 -14.3649 2.00000
27 -13.9949 2.00000
28 -13.9736 2.00000
29 -3.5872 2.00000
30 -3.5575 2.00000
31 -3.5238 2.00000
32 -3.3241 2.00000
33 -2.0421 2.00000
34 -1.9805 2.00000
35 -1.9571 2.00000
36 -1.9111 2.00000
37 -1.4226 2.00000
38 -1.3336 2.00000
39 -1.2672 2.00000
40 -0.9562 2.00000
41 -0.7090 2.00000
42 -0.6775 2.00000
43 -0.4051 2.00000
44 -0.3924 2.00000
45 -0.3672 2.00000
46 -0.1630 2.00000
47 -0.1153 2.00000
48 -0.0982 2.00000
49 -0.0621 2.00000
50 -0.0266 2.00000
51 0.0533 2.00000
52 0.1069 2.00000
53 0.1196 2.00000
54 0.1458 2.00000
55 0.1893 2.00000
56 0.2608 2.00000
57 0.3251 2.00000
58 0.5231 2.00000
59 0.5923 2.00000
60 0.8608 2.00000
61 0.9328 2.00000
62 1.0172 2.00000
63 1.0364 2.00000
64 1.0741 2.00000
65 3.8635 0.00000
66 3.9002 0.00000
67 3.9035 0.00000
68 3.9373 0.00000
69 5.4716 0.00000
70 5.6213 0.00000
71 5.6871 0.00000
72 5.8294 0.00000
73 5.9280 0.00000
74 5.9346 0.00000
75 6.0880 0.00000
76 6.1163 0.00000
k-point 3 : 0.2500 0.0000 0.0000
band No. band energies occupation
1 -59.3547 2.00000
2 -59.3547 2.00000
3 -59.3505 2.00000
4 -59.3505 2.00000
5 -33.8713 2.00000
6 -33.8703 2.00000
7 -33.8230 2.00000
8 -33.8219 2.00000
9 -33.5662 2.00000
10 -33.5661 2.00000
11 -33.5594 2.00000
12 -33.5594 2.00000
13 -33.5254 2.00000
14 -33.5253 2.00000
15 -33.5040 2.00000
16 -33.5039 2.00000
17 -15.5841 2.00000
18 -15.5610 2.00000
19 -15.0627 2.00000
20 -15.0596 2.00000
21 -14.9311 2.00000
22 -14.9307 2.00000
23 -14.9044 2.00000
24 -14.8955 2.00000
25 -14.3386 2.00000
26 -14.2962 2.00000
27 -14.0249 2.00000
28 -14.0014 2.00000
29 -3.9424 2.00000
30 -3.9237 2.00000
31 -3.4738 2.00000
32 -3.2121 2.00000
33 -2.2359 2.00000
34 -2.2152 2.00000
35 -1.9157 2.00000
36 -1.9059 2.00000
37 -1.4651 2.00000
38 -1.4182 2.00000
39 -1.3453 2.00000
40 -1.2296 2.00000
41 -1.2202 2.00000
42 -0.9066 2.00000
43 -0.8602 2.00000
44 -0.7740 2.00000
45 -0.5440 2.00000
46 -0.4799 2.00000
47 -0.3534 2.00000
48 -0.1853 2.00000
49 -0.0946 2.00000
50 0.0404 2.00000
51 0.0883 2.00000
52 0.1421 2.00000
53 0.1560 2.00000
54 0.1584 2.00000
55 0.5076 2.00000
56 0.5572 2.00000
57 0.6056 2.00000
58 0.6204 2.00000
59 0.6520 2.00000
60 0.7307 2.00000
61 0.7883 2.00000
62 0.8247 2.00000
63 0.8877 2.00000
64 0.8964 2.00000
65 4.1615 0.00000
66 4.1723 0.00000
67 4.3207 0.00000
68 4.3220 0.00000
69 5.3678 0.00000
70 5.3687 0.00000
71 5.5168 0.00000
72 5.5195 0.00000
73 5.5482 0.00000
74 5.6902 0.00000
75 5.7458 0.00000
76 5.9198 0.00000
k-point 4 : 0.3750 0.0000 0.0000
band No. band energies occupation
1 -59.3524 2.00000
2 -59.3524 2.00000
3 -59.3502 2.00000
4 -59.3502 2.00000
5 -33.8589 2.00000
6 -33.8584 2.00000
7 -33.8318 2.00000
8 -33.8312 2.00000
9 -33.5719 2.00000
10 -33.5719 2.00000
11 -33.5694 2.00000
12 -33.5694 2.00000
13 -33.5537 2.00000
14 -33.5536 2.00000
15 -33.5423 2.00000
16 -33.5422 2.00000
17 -15.2858 2.00000
18 -15.2723 2.00000
19 -15.0459 2.00000
20 -15.0405 2.00000
21 -14.8187 2.00000
22 -14.8115 2.00000
23 -14.7333 2.00000
24 -14.7289 2.00000
25 -14.2323 2.00000
26 -14.2007 2.00000
27 -14.0642 2.00000
28 -14.0491 2.00000
29 -4.0146 2.00000
30 -4.0091 2.00000
31 -3.2550 2.00000
32 -3.1434 2.00000
33 -2.7715 2.00000
34 -2.5255 2.00000
35 -1.9509 2.00000
36 -1.8476 2.00000
37 -1.7500 2.00000
38 -1.6855 2.00000
39 -1.5624 2.00000
40 -1.2714 2.00000
41 -1.2161 2.00000
42 -1.2145 2.00000
43 -1.1503 2.00000
44 -0.9975 2.00000
45 -0.9670 2.00000
46 -0.7522 2.00000
47 -0.6811 2.00000
48 -0.6152 2.00000
49 -0.0429 2.00000
50 0.0093 2.00000
51 0.0871 2.00000
52 0.1399 2.00000
53 0.2156 2.00000
54 0.2389 2.00000
55 0.4589 2.00000
56 0.5135 2.00000
57 0.5396 2.00000
58 0.5444 2.00000
59 0.6099 2.00000
60 0.7019 2.00000
61 0.7166 2.00000
62 0.7167 2.00000
63 0.7663 2.00000
64 0.9542 2.00000
65 4.3415 0.00000
66 4.3868 0.00000
67 4.6613 0.00000
68 4.6895 0.00000
69 5.3428 0.00000
70 5.3955 0.00000
71 5.4488 0.00000
72 5.5452 0.00000
73 5.8395 0.00000
74 5.8668 0.00000
75 5.9134 0.00000
76 5.9703 0.00000
k-point 5 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -59.3508 2.00000
2 -59.3508 2.00000
3 -59.3508 2.00000
4 -59.3508 2.00000
5 -33.8446 2.00000
6 -33.8446 2.00000
7 -33.8445 2.00000
8 -33.8445 2.00000
9 -33.5827 2.00000
10 -33.5827 2.00000
11 -33.5827 2.00000
12 -33.5827 2.00000
13 -33.5527 2.00000
14 -33.5527 2.00000
15 -33.5526 2.00000
16 -33.5526 2.00000
17 -15.1112 2.00000
18 -15.1112 2.00000
19 -15.1107 2.00000
20 -15.1107 2.00000
21 -14.7037 2.00000
22 -14.7037 2.00000
23 -14.6989 2.00000
24 -14.6989 2.00000
25 -14.1231 2.00000
26 -14.1231 2.00000
27 -14.1150 2.00000
28 -14.1150 2.00000
29 -3.6560 2.00000
30 -3.6560 2.00000
31 -3.6485 2.00000
32 -3.6485 2.00000
33 -2.5534 2.00000
34 -2.5534 2.00000
35 -2.1260 2.00000
36 -2.1260 2.00000
37 -1.7151 2.00000
38 -1.7151 2.00000
39 -1.5132 2.00000
40 -1.5132 2.00000
41 -1.3707 2.00000
42 -1.3707 2.00000
43 -1.1019 2.00000
44 -1.1019 2.00000
45 -1.0343 2.00000
46 -1.0343 2.00000
47 -0.7500 2.00000
48 -0.7500 2.00000
49 -0.0113 2.00000
50 -0.0113 2.00000
51 0.0743 2.00000
52 0.0743 2.00000
53 0.3280 2.00000
54 0.3280 2.00000
55 0.3674 2.00000
56 0.3674 2.00000
57 0.4241 2.00000
58 0.4241 2.00000
59 0.5933 2.00000
60 0.5933 2.00000
61 0.7317 2.00000
62 0.7317 2.00000
63 0.8848 2.00000
64 0.8848 2.00000
65 4.7041 0.00000
66 4.7041 0.00000
67 4.7803 0.00000
68 4.7803 0.00000
69 5.3142 0.00000
70 5.3142 0.00000
71 5.3495 0.00000
72 5.3495 0.00000
73 6.0673 0.00000
74 6.0674 0.00000
75 6.1042 0.00000
76 6.1042 0.00000
k-point 6 : 0.0000 0.1429 0.0000
band No. band energies occupation
1 -59.3570 2.00000
2 -59.3570 2.00000
3 -59.3511 2.00000
4 -59.3511 2.00000
5 -33.8821 2.00000
6 -33.8808 2.00000
7 -33.8175 2.00000
8 -33.8162 2.00000
9 -33.5822 2.00000
10 -33.5821 2.00000
11 -33.5762 2.00000
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total charge
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tot 28.743 66.561 15.610 110.915
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FORLOC: cpu time 0.0160: real time 0.0154
FORNL : cpu time 5.8120: real time 5.8184
STRESS: cpu time 4.6760: real time 4.6777
FORCOR: cpu time 0.0840: real time 0.0833
FORHAR: cpu time 0.0280: real time 0.0290
MIXING: cpu time 0.0040: real time 0.0039
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 488.31619 488.31619 488.31619
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VOLUME and BASIS-vectors are now :
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length of vectors
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-.171E-03 -.105E+03 0.102E+03 -.790E-14 0.118E+03 -.972E+02 0.278E-16 -.134E+02 -.432E+01 0.120E-07 -.600E-03 0.218E-03
-.162E-03 -.105E+03 -.102E+03 0.430E-15 0.118E+03 0.972E+02 0.416E-16 -.134E+02 0.432E+01 0.119E-07 -.600E-03 -.216E-03
-----------------------------------------------------------------------------------------------
-.208E-02 0.266E-03 -.455E-04 -.109E-14 -.114E-12 0.000E+00 0.282E-16 -.355E-14 0.622E-14 0.138E-06 -.704E-08 0.748E-06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92110 1.67262 8.85430 0.000000 0.000029 0.000995
2.76330 2.19389 5.94761 0.000000 -0.000029 -0.000995
2.76330 3.60588 13.34857 -0.000000 0.000029 -0.000995
0.92110 0.26063 1.45334 0.000000 -0.000029 0.000995
0.92110 1.81798 10.52254 0.000000 -0.000008 0.001217
2.76330 2.04853 4.27937 0.000000 0.000008 -0.001217
2.76330 3.75123 11.68032 0.000000 -0.000008 -0.001217
0.92110 0.11527 3.12159 0.000000 0.000008 0.001217
0.92110 1.92720 6.47804 0.000000 -0.000188 -0.000334
2.76330 1.93931 8.32387 0.000000 0.000188 0.000334
2.76330 3.86046 0.92291 0.000000 -0.000188 0.000334
0.92110 0.00605 13.87900 0.000000 0.000188 -0.000334
0.92110 3.79128 8.63017 0.000000 -0.000338 0.000763
2.76330 1.85802 13.57269 0.000000 -0.000338 -0.000763
2.76330 0.07523 6.17174 0.000000 0.000338 -0.000763
0.92110 2.00849 1.22922 0.000000 0.000338 0.000763
-----------------------------------------------------------------------------------
total drift: -0.002080 0.000266 -0.000045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -140.47962533 eV
energy without entropy= -140.47962533 energy(sigma->0) = -140.47962533
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0800: real time 0.0792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0280: real time 0.0288
FEWALD executed in parallel
FEWALD: cpu time 0.0000: real time 0.0011
GENKIN: cpu time 0.0360: real time 0.0338
ORTHCH: cpu time 0.6160: real time 0.6154
LOOP+: cpu time 242.0440: real time 242.0995
----------------------------------------- Iteration 2( 1) ---------------------------------------
POTLOK: cpu time 0.0680: real time 0.0684
SETDIJ: cpu time 0.0080: real time 0.0086
EDDAV: cpu time 7.7000: real time 7.7040
BZINTS: Fermi energy: 2.010523;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0120: real time 0.0104
CHARGE: cpu time 0.8800: real time 0.8821
MIXING: cpu time 0.0040: real time 0.0023
--------------------------------------------
LOOP: cpu time 8.6720: real time 8.6774
eigenvalue-minimisations : 3100
total energy-change (2. order) : 0.2258821E-06 (-0.5037458E-07)
number of electron 127.9999998 magnetization
augmentation part 16.9873275 magnetization
Broyden mixing:
rms(total) = 0.12288E-03 rms(broyden)= 0.12287E-03
rms(prec ) = 0.12727E-03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31683577
Ewald energy TEWEN = -7981.91651173
-Hartree energ DENC = -4192.80860955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.22143953
PAW double counting = 15391.91834996 -15361.39564049
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1702.73570944
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.47962540 eV
energy without entropy = -140.47962540 energy(sigma->0) = -140.47962540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
POTLOK: cpu time 0.0720: real time 0.0717
SETDIJ: cpu time 0.0080: real time 0.0083
EDDAV: cpu time 7.6360: real time 7.6350
BZINTS: Fermi energy: 2.010490;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0080: real time 0.0104
CHARGE: cpu time 0.8840: real time 0.8854
MIXING: cpu time 0.0040: real time 0.0026
--------------------------------------------
LOOP: cpu time 8.6120: real time 8.6143
eigenvalue-minimisations : 3088
total energy-change (2. order) : 0.6948540E-09 (-0.7530042E-08)
number of electron 127.9999998 magnetization
augmentation part 16.9873415 magnetization
Broyden mixing:
rms(total) = 0.43319E-04 rms(broyden)= 0.43283E-04
rms(prec ) = 0.46688E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
1.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31683577
Ewald energy TEWEN = -7981.91651173
-Hartree energ DENC = -4192.80712912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.22137119
PAW double counting = 15391.94881955 -15361.42640925
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1702.73682236
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.47962540 eV
energy without entropy = -140.47962540 energy(sigma->0) = -140.47962540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
POTLOK: cpu time 0.0720: real time 0.0699
SETDIJ: cpu time 0.0080: real time 0.0083
EDDAV: cpu time 7.6680: real time 7.6724
BZINTS: Fermi energy: 2.010501;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0120: real time 0.0105
CHARGE: cpu time 0.8880: real time 0.8898
MIXING: cpu time 0.0040: real time 0.0025
--------------------------------------------
LOOP: cpu time 8.6520: real time 8.6546
eigenvalue-minimisations : 3088
total energy-change (2. order) :-0.2271372E-07 (-0.2228344E-08)
number of electron 127.9999998 magnetization
augmentation part 16.9873334 magnetization
Broyden mixing:
rms(total) = 0.39830E-04 rms(broyden)= 0.39824E-04
rms(prec ) = 0.41745E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
1.9047 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31683577
Ewald energy TEWEN = -7981.91651173
-Hartree energ DENC = -4192.80718444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.22130633
PAW double counting = 15391.96558569 -15361.44321138
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1702.73666622
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.47962542 eV
energy without entropy = -140.47962542 energy(sigma->0) = -140.47962542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
POTLOK: cpu time 0.0720: real time 0.0724
SETDIJ: cpu time 0.0080: real time 0.0087
EDDAV: cpu time 7.9560: real time 7.9540
BZINTS: Fermi energy: 2.010491;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0080: real time 0.0106
--------------------------------------------
LOOP: cpu time 8.0960: real time 8.0976
eigenvalue-minimisations : 3076
total energy-change (2. order) :-0.4691174E-08 (-0.6613109E-09)
number of electron 127.9999998 magnetization
augmentation part 16.9873334 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 488.31683577
Ewald energy TEWEN = -7981.91651173
-Hartree energ DENC = -4192.80655259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 605.22128431
PAW double counting = 15391.97898494 -15361.45677712
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1702.73710956
atomic energy EATOM = 12612.92022056
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.47962542 eV
energy without entropy = -140.47962542 energy(sigma->0) = -140.47962542
--------------------------------------------------------------------------------------------------------
the core state eigenenergies are
1- 1s -19814.4876 2s -2794.8830 2p -2497.8678 3s -471.9645 3p -374.6714
3d -216.5172
2- 1s -19814.4876 2s -2794.8830 2p -2497.8677 3s -471.9645 3p -374.6714
3d -216.5172
3- 1s -19814.4876 2s -2794.8830 2p -2497.8678 3s -471.9645 3p -374.6714
3d -216.5172
4- 1s -19814.4876 2s -2794.8830 2p -2497.8677 3s -471.9645 3p -374.6714
3d -216.5172
5- 1s -503.1773
6- 1s -503.1773
7- 1s -503.1773
8- 1s -503.1773
9- 1s -503.0074
10- 1s -503.0074
11- 1s -503.0074
12- 1s -503.0074
13- 1s -502.8653
14- 1s -502.8653
15- 1s -502.8653
16- 1s -502.8653
E-fermi : 2.0105 XC(G=0): -10.2622 alpha+bet :-10.1885
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -59.3573 2.00000
2 -59.3573 2.00000
3 -59.3514 2.00000
4 -59.3514 2.00000
5 -33.8827 2.00000
6 -33.8812 2.00000
7 -33.8170 2.00000
8 -33.8155 2.00000
9 -33.5668 2.00000
10 -33.5667 2.00000
11 -33.5612 2.00000
12 -33.5612 2.00000
13 -33.4660 2.00000
14 -33.4659 2.00000
15 -33.4423 2.00000
16 -33.4422 2.00000
17 -15.9858 2.00000
18 -15.9611 2.00000
19 -15.3428 2.00000
20 -15.3424 2.00000
21 -15.0183 2.00000
22 -15.0161 2.00000
23 -14.9695 2.00000
24 -14.9549 2.00000
25 -14.4263 2.00000
26 -14.3893 2.00000
27 -13.9839 2.00000
28 -13.9642 2.00000
29 -3.6103 2.00000
30 -3.3501 2.00000
31 -3.2941 2.00000
32 -3.2491 2.00000
33 -2.0057 2.00000
34 -1.9838 2.00000
35 -1.9699 2.00000
36 -1.8441 2.00000
37 -1.4408 2.00000
38 -1.3091 2.00000
39 -1.2809 2.00000
40 -0.9491 2.00000
41 -0.5466 2.00000
42 -0.5074 2.00000
43 -0.3130 2.00000
44 -0.3032 2.00000
45 -0.1944 2.00000
46 -0.1494 2.00000
47 -0.1088 2.00000
48 -0.0707 2.00000
49 -0.0092 2.00000
50 0.0026 2.00000
51 0.0208 2.00000
52 0.0216 2.00000
53 0.1577 2.00000
54 0.1980 2.00000
55 0.2071 2.00000
56 0.2565 2.00000
57 0.3034 2.00000
58 0.4308 2.00000
59 0.5511 2.00000
60 0.8534 2.00000
61 0.8845 2.00000
62 0.9963 2.00000
63 1.0808 2.00000
64 1.1047 2.00000
65 3.6570 0.00000
66 3.6671 0.00000
67 3.7383 0.00000
68 3.7399 0.00000
69 5.4640 0.00000
70 5.6455 0.00000
71 5.7057 0.00000
72 5.9070 0.00000
73 6.5640 0.00000
74 6.7051 0.00000
75 6.7474 0.00000
76 6.8678 0.00000
k-point 2 : 0.1250 0.0000 0.0000
band No. band energies occupation
1 -59.3566 2.00000
2 -59.3566 2.00000
3 -59.3511 2.00000
4 -59.3511 2.00000
5 -33.8796 2.00000
6 -33.8783 2.00000
7 -33.8183 2.00000
8 -33.8170 2.00000
9 -33.5664 2.00000
10 -33.5663 2.00000
11 -33.5606 2.00000
12 -33.5606 2.00000
13 -33.4837 2.00000
14 -33.4837 2.00000
15 -33.4606 2.00000
16 -33.4606 2.00000
17 -15.8704 2.00000
18 -15.8458 2.00000
19 -15.2436 2.00000
20 -15.2431 2.00000
21 -14.9971 2.00000
22 -14.9951 2.00000
23 -14.9642 2.00000
24 -14.9502 2.00000
25 -14.4043 2.00000
26 -14.3647 2.00000
27 -13.9947 2.00000
28 -13.9734 2.00000
29 -3.5872 2.00000
30 -3.5575 2.00000
31 -3.5238 2.00000
32 -3.3240 2.00000
33 -2.0421 2.00000
34 -1.9804 2.00000
35 -1.9570 2.00000
36 -1.9111 2.00000
37 -1.4225 2.00000
38 -1.3335 2.00000
39 -1.2671 2.00000
40 -0.9561 2.00000
41 -0.7089 2.00000
42 -0.6774 2.00000
43 -0.4049 2.00000
44 -0.3924 2.00000
45 -0.3672 2.00000
46 -0.1629 2.00000
47 -0.1153 2.00000
48 -0.0981 2.00000
49 -0.0621 2.00000
50 -0.0265 2.00000
51 0.0534 2.00000
52 0.1070 2.00000
53 0.1196 2.00000
54 0.1459 2.00000
55 0.1894 2.00000
56 0.2609 2.00000
57 0.3252 2.00000
58 0.5232 2.00000
59 0.5924 2.00000
60 0.8609 2.00000
61 0.9329 2.00000
62 1.0173 2.00000
63 1.0365 2.00000
64 1.0742 2.00000
65 3.8635 0.00000
66 3.9002 0.00000
67 3.9035 0.00000
68 3.9374 0.00000
69 5.4716 0.00000
70 5.6214 0.00000
71 5.6872 0.00000
72 5.8295 0.00000
73 5.9280 0.00000
74 5.9347 0.00000
75 6.0881 0.00000
76 6.1163 0.00000
k-point 3 : 0.2500 0.0000 0.0000
band No. band energies occupation
1 -59.3547 2.00000
2 -59.3546 2.00000
3 -59.3504 2.00000
4 -59.3504 2.00000
5 -33.8712 2.00000
6 -33.8702 2.00000
7 -33.8229 2.00000
8 -33.8219 2.00000
9 -33.5662 2.00000
10 -33.5661 2.00000
11 -33.5594 2.00000
12 -33.5594 2.00000
13 -33.5254 2.00000
14 -33.5253 2.00000
15 -33.5040 2.00000
16 -33.5039 2.00000
17 -15.5841 2.00000
18 -15.5610 2.00000
19 -15.0627 2.00000
20 -15.0596 2.00000
21 -14.9311 2.00000
22 -14.9307 2.00000
23 -14.9044 2.00000
24 -14.8955 2.00000
25 -14.3384 2.00000
26 -14.2960 2.00000
27 -14.0247 2.00000
28 -14.0012 2.00000
29 -3.9424 2.00000
30 -3.9236 2.00000
31 -3.4738 2.00000
32 -3.2121 2.00000
33 -2.2359 2.00000
34 -2.2152 2.00000
35 -1.9156 2.00000
36 -1.9058 2.00000
37 -1.4650 2.00000
38 -1.4181 2.00000
39 -1.3452 2.00000
40 -1.2295 2.00000
41 -1.2202 2.00000
42 -0.9065 2.00000
43 -0.8601 2.00000
44 -0.7739 2.00000
45 -0.5439 2.00000
46 -0.4799 2.00000
47 -0.3533 2.00000
48 -0.1852 2.00000
49 -0.0945 2.00000
50 0.0405 2.00000
51 0.0884 2.00000
52 0.1422 2.00000
53 0.1561 2.00000
54 0.1586 2.00000
55 0.5077 2.00000
56 0.5572 2.00000
57 0.6056 2.00000
58 0.6205 2.00000
59 0.6521 2.00000
60 0.7308 2.00000
61 0.7884 2.00000
62 0.8248 2.00000
63 0.8878 2.00000
64 0.8965 2.00000
65 4.1615 0.00000
66 4.1723 0.00000
67 4.3207 0.00000
68 4.3220 0.00000
69 5.3679 0.00000
70 5.3687 0.00000
71 5.5168 0.00000
72 5.5196 0.00000
73 5.5483 0.00000
74 5.6903 0.00000
75 5.7459 0.00000
76 5.9199 0.00000
k-point 4 : 0.3750 0.0000 0.0000
band No. band energies occupation
1 -59.3524 2.00000
2 -59.3524 2.00000
3 -59.3501 2.00000
4 -59.3501 2.00000
5 -33.8588 2.00000
6 -33.8584 2.00000
7 -33.8318 2.00000
8 -33.8311 2.00000
9 -33.5719 2.00000
10 -33.5719 2.00000
11 -33.5693 2.00000
12 -33.5693 2.00000
13 -33.5536 2.00000
14 -33.5535 2.00000
15 -33.5423 2.00000
16 -33.5422 2.00000
17 -15.2858 2.00000
18 -15.2722 2.00000
19 -15.0458 2.00000
20 -15.0404 2.00000
21 -14.8187 2.00000
22 -14.8115 2.00000
23 -14.7333 2.00000
24 -14.7289 2.00000
25 -14.2321 2.00000
26 -14.2005 2.00000
27 -14.0641 2.00000
28 -14.0489 2.00000
29 -4.0146 2.00000
30 -4.0091 2.00000
31 -3.2550 2.00000
32 -3.1434 2.00000
33 -2.7715 2.00000
34 -2.5254 2.00000
35 -1.9509 2.00000
36 -1.8476 2.00000
37 -1.7499 2.00000
38 -1.6854 2.00000
39 -1.5623 2.00000
40 -1.2713 2.00000
41 -1.2160 2.00000
42 -1.2144 2.00000
43 -1.1502 2.00000
44 -0.9974 2.00000
45 -0.9670 2.00000
46 -0.7521 2.00000
47 -0.6810 2.00000
48 -0.6151 2.00000
49 -0.0428 2.00000
50 0.0094 2.00000
51 0.0872 2.00000
52 0.1400 2.00000
53 0.2157 2.00000
54 0.2390 2.00000
55 0.4591 2.00000
56 0.5137 2.00000
57 0.5397 2.00000
58 0.5445 2.00000
59 0.6100 2.00000
60 0.7020 2.00000
61 0.7167 2.00000
62 0.7169 2.00000
63 0.7663 2.00000
64 0.9543 2.00000
65 4.3415 0.00000
66 4.3869 0.00000
67 4.6614 0.00000
68 4.6896 0.00000
69 5.3429 0.00000
70 5.3956 0.00000
71 5.4489 0.00000
72 5.5453 0.00000
73 5.8396 0.00000
74 5.8668 0.00000
75 5.9135 0.00000
76 5.9704 0.00000
k-point 5 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -59.3507 2.00000
2 -59.3507 2.00000
3 -59.3507 2.00000
4 -59.3507 2.00000
5 -33.8445 2.00000
6 -33.8445 2.00000
7 -33.8444 2.00000
8 -33.8444 2.00000
9 -33.5827 2.00000
10 -33.5827 2.00000
11 -33.5827 2.00000
12 -33.5827 2.00000
13 -33.5527 2.00000
14 -33.5527 2.00000
15 -33.5526 2.00000
16 -33.5526 2.00000
17 -15.1112 2.00000
18 -15.1111 2.00000
19 -15.1106 2.00000
20 -15.1106 2.00000
21 -14.7037 2.00000
22 -14.7037 2.00000
23 -14.6988 2.00000
24 -14.6988 2.00000
25 -14.1229 2.00000
26 -14.1229 2.00000
27 -14.1149 2.00000
28 -14.1149 2.00000
29 -3.6560 2.00000
30 -3.6560 2.00000
31 -3.6485 2.00000
32 -3.6485 2.00000
33 -2.5533 2.00000
34 -2.5533 2.00000
35 -2.1260 2.00000
36 -2.1260 2.00000
37 -1.7149 2.00000
38 -1.7149 2.00000
39 -1.5131 2.00000
40 -1.5131 2.00000
41 -1.3706 2.00000
42 -1.3706 2.00000
43 -1.1018 2.00000
44 -1.1018 2.00000
45 -1.0343 2.00000
46 -1.0343 2.00000
47 -0.7499 2.00000
48 -0.7499 2.00000
49 -0.0112 2.00000
50 -0.0112 2.00000
51 0.0744 2.00000
52 0.0744 2.00000
53 0.3281 2.00000
54 0.3281 2.00000
55 0.3675 2.00000
56 0.3675 2.00000
57 0.4241 2.00000
58 0.4241 2.00000
59 0.5934 2.00000
60 0.5934 2.00000
61 0.7318 2.00000
62 0.7318 2.00000
63 0.8848 2.00000
64 0.8848 2.00000
65 4.7041 0.00000
66 4.7041 0.00000
67 4.7804 0.00000
68 4.7804 0.00000
69 5.3143 0.00000
70 5.3143 0.00000
71 5.3496 0.00000
72 5.3496 0.00000
73 6.0674 0.00000
74 6.0674 0.00000
75 6.1043 0.00000
76 6.1043 0.00000
k-point 6 : 0.0000 0.1429 0.0000
band No. band energies occupation
1 -59.3570 2.00000
2 -59.3570 2.00000
3 -59.3511 2.00000
4 -59.3511 2.00000
5 -33.8821 2.00000
6 -33.8808 2.00000
7 -33.8174 2.00000
8 -33.8161 2.00000
9 -33.5821 2.00000
10 -33.5821 2.00000
11 -33.5761 2.00000
12 -33.5761 2.00000
13 -33.4653 2.00000
14 -33.4652 2.00000
15 -33.4417 2.00000
16 -33.4416 2.00000
17 -15.9366 2.00000
18 -15.9141 2.00000
19 -15.3137 2.00000
20 -15.3125 2.00000
21 -14.8862 2.00000
22 -14.8847 2.00000
23 -14.8133 2.00000
24 -14.7944 2.00000
25 -14.3984 2.00000
26 -14.3650 2.00000
27 -14.0036 2.00000
28 -13.9826 2.00000
29 -3.6052 2.00000
30 -3.3512 2.00000
31 -3.2923 2.00000
32 -3.2532 2.00000
33 -2.4795 2.00000
34 -2.4427 2.00000
35 -1.9925 2.00000
36 -1.9517 2.00000
37 -1.8787 2.00000
38 -1.8234 2.00000
39 -1.3107 2.00000
40 -1.0958 2.00000
41 -1.0204 2.00000
42 -0.8193 2.00000
43 -0.6407 2.00000
44 -0.4839 2.00000
45 -0.4765 2.00000
46 -0.4756 2.00000
47 -0.3931 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
----------------------------------------
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2 2.426 6.366 3.903 12.695
3 2.426 6.366 3.903 12.695
4 2.426 6.366 3.903 12.695
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14 1.581 3.443 0.000 5.024
15 1.581 3.443 0.000 5.024
16 1.581 3.443 0.000 5.024
------------------------------------------------
tot 28.743 66.561 15.611 110.915
CHARGE: cpu time 0.8920: real time 0.8914
FORLOC: cpu time 0.0160: real time 0.0153
FORNL : cpu time 5.8560: real time 5.8585
STRESS: cpu time 4.7680: real time 4.7680
FORCOR: cpu time 0.0880: real time 0.0885
FORHAR: cpu time 0.0320: real time 0.0296
MIXING: cpu time 0.0000: real time 0.0025
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 488.31684 488.31684 488.31684
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Hartree 1789.72589 1708.00601 695.07582 -0.00000 0.00000 -0.00000
E(xc) -616.04226 -615.50419 -615.57927 -0.00000 -0.00000 -0.00000
Local -1781.13358 -1674.59349 372.91633 0.00000 -0.00001 -0.00000
n-local -359.49933 -359.47109 -359.52635 -0.85856 -0.00000 -0.00000
augment 211.05345 213.55705 213.85401 -0.00000 -0.00000 0.00000
Kinetic 2545.32397 2571.67073 2577.13503 -4.43310 -0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -0.00073 -0.00543 -0.01223 -0.00000 0.00000 0.00000
in kB -0.00557 -0.04128 -0.09292 -0.00000 0.00000 0.00000
external pressure = -0.05 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 210.86
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
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0.92110 1.67262 8.85429 0.000000 0.000119 0.000781
2.76330 2.19389 5.94761 -0.000000 -0.000119 -0.000781
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0.92110 0.26063 1.45334 -0.000000 -0.000119 0.000781
0.92110 1.81798 10.52254 -0.000000 -0.000088 0.000431
2.76330 2.04853 4.27936 0.000000 0.000088 -0.000431
2.76330 3.75123 11.68031 -0.000000 -0.000088 -0.000431
0.92110 0.11527 3.12159 0.000000 0.000088 0.000431
0.92110 1.92720 6.47804 -0.000000 -0.000155 -0.000343
2.76330 1.93931 8.32386 0.000000 0.000155 0.000343
2.76330 3.86045 0.92291 -0.000000 -0.000155 0.000343
0.92110 0.00605 13.87898 0.000000 0.000155 -0.000343
0.92110 3.79127 8.63017 -0.000000 -0.000271 0.000843
2.76330 1.85802 13.57268 -0.000000 -0.000271 -0.000843
2.76330 0.07523 6.17173 0.000000 0.000271 -0.000843
0.92110 2.00849 1.22922 0.000000 0.000271 0.000843
-----------------------------------------------------------------------------------
total drift: -0.002080 0.000266 -0.000045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -140.47962542 eV
energy without entropy= -140.47962542 energy(sigma->0) = -140.47962542
d Force = 0.1061213E-07[ 0.843E-08, 0.128E-07] d Energy = 0.8815550E-07-0.775E-07
d Force = 0.3768243E-02[ 0.377E-02, 0.377E-02] d Ewald = 0.7827341E-02-0.406E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0800: real time 0.0806
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.000000 1 .order -0.000000 -0.000000 -0.000000
(g-gl).g = 0.302E-07 g.g = 0.302E-07 gl.gl = 0.000E+00
g(Force) = 0.128E-07 g(Stress)= 0.174E-07 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 3.73095 (harmonic = 3.73095) maximal distance =0.00000438
next E = -140.479625 (d E = -0.00000)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
LOOP+: cpu time 45.8000: real time 45.8130
4ORBIT: cpu time 0.0000: real time 0.0000
total charge
# of ion s p d tot
----------------------------------------
1 2.426 6.366 3.903 12.695
2 2.426 6.366 3.903 12.695
3 2.426 6.366 3.903 12.695
4 2.426 6.366 3.903 12.695
5 1.614 3.344 0.000 4.957
6 1.614 3.344 0.000 4.957
7 1.614 3.344 0.000 4.957
8 1.614 3.344 0.000 4.957
9 1.565 3.488 0.000 5.053
10 1.565 3.488 0.000 5.053
11 1.565 3.488 0.000 5.053
12 1.565 3.488 0.000 5.053
13 1.581 3.443 0.000 5.024
14 1.581 3.443 0.000 5.024
15 1.581 3.443 0.000 5.024
16 1.581 3.443 0.000 5.024
------------------------------------------------
tot 28.743 66.561 15.611 110.915
BZINTS: Fermi energy: 2.010491;128.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
total amount of memory used by VASP on root node 80740. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 7984. kBytes
fftplans : 3225. kBytes
grid : 5258. kBytes
one-center: 31. kBytes
wavefun : 34242. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 292.296
User time (sec): 290.020
System time (sec): 2.276
Elapsed time (sec): 292.366
Maximum memory used (kb): 105620.
Average memory used (kb): 0.
Minor page faults: 18847
Major page faults: 0
Voluntary context switches: 26
vasp.5.4.1 05Feb16 (build Mar 25 2016 06:51:17) complex
executed on IFC91_ompi date 2017.08.01 17:44:05
running on 8 total cores
distrk: each k-point on 8 cores, 1 groups
distr: one band on NCORES_PER_BAND= 8 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE O 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Mo_sv 02Feb2006
VRHFIN =Mo: 4p5s4d
LEXCH = PE
EATOM = 1862.2866 eV, 136.8742 Ry
TITEL = PAW_PBE Mo_sv 02Feb2006
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 95.940; ZVAL = 14.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 242.676; ENMIN = 182.007 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 446.014
DEXC = 0.000
RMAX = 2.563 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.641 radius for radial grids
RDEPT = 2.031 core radius for aug-charge
Atomic configuration
11 entries
n l j E occ.
1 0 0.50 -19819.0341 2.0000
2 0 0.50 -2799.0127 2.0000
2 1 1.50 -2502.0276 6.0000
3 0 0.50 -476.4449 2.0000
3 1 1.50 -379.1496 6.0000
3 2 2.50 -220.9367 10.0000
4 0 0.50 -64.3378 2.0000
5 0 0.50 -4.0862 1.0000
4 1 1.50 -38.4773 6.0000
4 2 2.50 -3.7535 5.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
0 -64.3377829 23 2.100
0 -4.0861640 23 2.400
1 -38.4772993 23 2.100
1 13.6058260 23 2.100
2 -3.7534941 23 2.400
2 -5.1140767 23 2.400
3 -4.0817478 23 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= 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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in