vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex
MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/
build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511
2235
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.12 11:18:44
running 64 mpi-ranks, on 1 nodes
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Structure Optimization
PREC = Accurate
ENCUT = 500.000
IBRION = 2
NSW = 1000
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 1000
ALGO = Normal (blocked Davidson)
GGA = PS
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.34 0.99
NPAR = 64
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| 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 = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| 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 Cs_sv 08Apr2002
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
POTCAR: PAW_PBE In_d 06Sep2000
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 Ag 02Apr2005
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 Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You enforced a specific xc type in the INCAR file but a different |
| type was found in the POTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0019 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0030 (will be added to EATOM!!)
POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Structure Optim
positions in direct lattice
No initial velocities read in
exchange-correlation table for PS
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.250 0.250 0.250- 5 3.78 8 3.78 10 3.78 6 3.78 8 3.78 9 3.78 6 3.78 7 3.78
10 3.78 5 3.78 7 3.78 9 3.78 2 5.34 2 5.34 2 5.34 2 5.34
2 0.750 0.750 0.750- 6 3.78 8 3.78 10 3.78 5 3.78 8 3.78 9 3.78 5 3.78 7 3.78
10 3.78 6 3.78 7 3.78 9 3.78 1 5.34 1 5.34 1 5.34 1 5.34
3 0.000 0.000 0.000- 5 2.57 6 2.57 7 2.57 8 2.57 9 2.57 10 2.57
4 0.500 0.500 0.500- 5 2.77 6 2.77 7 2.77 8 2.77 9 2.77 10 2.77
5 0.759 0.241 0.241- 3 2.57 4 2.77 1 3.78 2 3.78 2 3.78 1 3.78
6 0.241 0.759 0.759- 3 2.57 4 2.77 2 3.78 2 3.78 1 3.78 1 3.78
7 0.241 0.241 0.759- 3 2.57 4 2.77 1 3.78 2 3.78 2 3.78 1 3.78
8 0.759 0.759 0.241- 3 2.57 4 2.77 2 3.78 2 3.78 1 3.78 1 3.78
9 0.241 0.759 0.241- 3 2.57 4 2.77 1 3.78 2 3.78 2 3.78 1 3.78
10 0.759 0.241 0.759- 3 2.57 4 2.77 2 3.78 2 3.78 1 3.78 1 3.78
LATTYP: Found a face centered cubic cell.
ALAT = 10.6804000000
Lattice vectors:
A1 = ( 0.0000000000, 5.3402000000, 5.3402000000)
A2 = ( 5.3402000000, 0.0000000000, 5.3402000000)
A3 = ( 5.3402000000, 5.3402000000, 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 .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 304.5808
direct lattice vectors reciprocal lattice vectors
0.000000000 5.340200000 5.340200000 -0.093629452 0.093629452 0.093629452
5.340200000 0.000000000 5.340200000 0.093629452 -0.093629452 0.093629452
5.340200000 5.340200000 0.000000000 0.093629452 0.093629452 -0.093629452
length of vectors
7.552183266 7.552183266 7.552183266 0.162170968 0.162170968 0.162170968
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.759364000 0.240636000 0.240636000
0.240636000 0.759364000 0.759364000
0.240636000 0.240636000 0.759364000
0.759364000 0.759364000 0.240636000
0.240636000 0.759364000 0.240636000
0.759364000 0.240636000 0.759364000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 6 6 6
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.015604909 0.015604909 0.015604909 0.166666667 0.000000000 0.000000000
0.015604909 -0.015604909 0.015604909 0.000000000 0.166666667 0.000000000
0.015604909 0.015604909 -0.015604909 0.000000000 0.000000000 0.166666667
Length of vectors
0.027028495 0.027028495 0.027028495
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 16 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.166667 0.000000 0.000000 8.000000
0.333333 0.000000 0.000000 8.000000
0.500000 0.000000 0.000000 4.000000
0.166667 0.166667 0.000000 6.000000
0.333333 0.166667 0.000000 24.000000
0.500000 0.166667 0.000000 24.000000
-0.333333 0.166667 0.000000 24.000000
-0.166667 0.166667 0.000000 12.000000
0.333333 0.333333 0.000000 6.000000
0.500000 0.333333 0.000000 24.000000
-0.333333 0.333333 0.000000 12.000000
0.500000 0.500000 0.000000 3.000000
0.500000 0.333333 0.166667 24.000000
-0.333333 0.333333 0.166667 24.000000
-0.333333 0.500000 0.166667 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.015605 0.015605 0.015605 8.000000
-0.031210 0.031210 0.031210 8.000000
-0.046815 0.046815 0.046815 4.000000
0.000000 0.000000 0.031210 6.000000
-0.015605 0.015605 0.046815 24.000000
-0.031210 0.031210 0.062420 24.000000
0.046815 -0.046815 -0.015605 24.000000
0.031210 -0.031210 0.000000 12.000000
0.000000 0.000000 0.062420 6.000000
-0.015605 0.015605 0.078025 24.000000
0.062420 -0.062420 0.000000 12.000000
0.000000 0.000000 0.093629 3.000000
-0.000000 0.031210 0.062420 24.000000
0.078025 -0.046815 -0.015605 24.000000
0.093629 -0.062420 0.000000 12.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 16 k-points in BZ NKDIM = 16 number of bands NBANDS= 64
number of dos NEDOS = 301 number of ions NIONS = 10
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 175616
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 29023
dimension x,y,z NGX = 56 NGY = 56 NGZ = 56
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 112
support grid NGXF= 112 NGYF= 112 NGZF= 112
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 12.33, 12.33, 12.33 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.65, 24.65, 24.65 a.u.
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Structure Optim
POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Structure Optim
Startparameter for this run:
NWRITE = 1 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
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 13.77 13.77 13.77*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 1000; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 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= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 1000 number of steps for IOM
NBLOCK = 1; KBLOCK = 1000 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.130E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90114.82107.87 35.45
Ionic Valenz
ZVAL = 9.00 13.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 84.0000 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; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.05 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 = 0.39E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 30.46 205.54
Fermi-wavevector in a.u.,A,eV,Ry = 1.065615 2.013721 15.449902 1.135536
Thomas-Fermi vector in A = 2.201173
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
WRT_POTENTIAL= false ! write potential to hdf5 file
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON = 1.0000000 bulk dielectric constant
LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density
VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential
Exchange correlation treatment:
GGA = PS functional components
XC_C = 1 coefficients multiplying the functional components
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Parameters of functionals:
PS:
No parameter
Van der Waals corrections
IVDW = 0 specifies the selected vdW correction
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
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
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
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 22
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 304.58
direct lattice vectors reciprocal lattice vectors
0.000000000 5.340200000 5.340200000 -0.093629452 0.093629452 0.093629452
5.340200000 0.000000000 5.340200000 0.093629452 -0.093629452 0.093629452
5.340200000 5.340200000 0.000000000 0.093629452 0.093629452 -0.093629452
length of vectors
7.552183266 7.552183266 7.552183266 0.162170968 0.162170968 0.162170968
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.005
-0.01560491 0.01560491 0.01560491 0.037
-0.03120982 0.03120982 0.03120982 0.037
-0.04681473 0.04681473 0.04681473 0.019
0.00000000 0.00000000 0.03120982 0.028
-0.01560491 0.01560491 0.04681473 0.111
-0.03120982 0.03120982 0.06241963 0.111
0.04681473 -0.04681473 -0.01560491 0.111
0.03120982 -0.03120982 0.00000000 0.056
0.00000000 0.00000000 0.06241963 0.028
-0.01560491 0.01560491 0.07802454 0.111
0.06241963 -0.06241963 0.00000000 0.056
0.00000000 0.00000000 0.09362945 0.014
-0.00000000 0.03120982 0.06241963 0.111
0.07802454 -0.04681473 -0.01560491 0.111
0.09362945 -0.06241963 0.00000000 0.056
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.005
0.16666667 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.037
0.50000000 0.00000000 0.00000000 0.019
0.16666667 0.16666667 0.00000000 0.028
0.33333333 0.16666667 0.00000000 0.111
0.50000000 0.16666667 0.00000000 0.111
-0.33333333 0.16666667 0.00000000 0.111
-0.16666667 0.16666667 0.00000000 0.056
0.33333333 0.33333333 0.00000000 0.028
0.50000000 0.33333333 0.00000000 0.111
-0.33333333 0.33333333 0.00000000 0.056
0.50000000 0.50000000 0.00000000 0.014
0.50000000 0.33333333 0.16666667 0.111
-0.33333333 0.33333333 0.16666667 0.111
-0.33333333 0.50000000 0.16666667 0.056
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75936400 0.24063600 0.24063600
0.24063600 0.75936400 0.75936400
0.24063600 0.24063600 0.75936400
0.75936400 0.75936400 0.24063600
0.24063600 0.75936400 0.24063600
0.75936400 0.24063600 0.75936400
position of ions in cartesian coordinates (Angst):
2.67010000 2.67010000 2.67010000
8.01030000 8.01030000 8.01030000
0.00000000 0.00000000 0.00000000
5.34020000 5.34020000 5.34020000
2.57008873 5.34020000 5.34020000
8.11031127 5.34020000 5.34020000
5.34020000 5.34020000 2.57008873
5.34020000 5.34020000 8.11031127
5.34020000 2.57008873 5.34020000
5.34020000 8.11031127 5.34020000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7799
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 7724
k-point 3 : 0.3333 0.0000 0.0000 plane waves: 7765
k-point 4 : 0.5000 0.0000 0.0000 plane waves: 7744
k-point 5 : 0.1667 0.1667 0.0000 plane waves: 7723
k-point 6 : 0.3333 0.1667 0.0000 plane waves: 7748
k-point 7 : 0.5000 0.1667 0.0000 plane waves: 7717
k-point 8 : -0.3333 0.1667 0.0000 plane waves: 7715
k-point 9 : -0.1667 0.1667 0.0000 plane waves: 7730
k-point 10 : 0.3333 0.3333 0.0000 plane waves: 7760
k-point 11 : 0.5000 0.3333 0.0000 plane waves: 7732
k-point 12 : -0.3333 0.3333 0.0000 plane waves: 7696
k-point 13 : 0.5000 0.5000 0.0000 plane waves: 7768
k-point 14 : 0.5000 0.3333 0.1667 plane waves: 7734
k-point 15 : -0.3333 0.3333 0.1667 plane waves: 7720
k-point 16 : -0.3333 0.5000 0.1667 plane waves: 7748
maximum and minimum number of plane-waves per node : 7799 7696
maximum number of plane-waves: 7799
maximum index in each direction:
IXMAX= 14 IYMAX= 13 IZMAX= 13
IXMIN= -14 IYMIN= -14 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 60 to avoid them
NGY is ok and might be reduce to 56
NGZ is ok and might be reduce to 54
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 115867. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 73207. kBytes
fftplans : 1568. kBytes
grid : 8906. kBytes
one-center: 155. kBytes
wavefun : 2031. kBytes
INWAV: cpu time 0.0000: real time 0.0004
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 27 NGZ = 27
(NGX =112 NGY =112 NGZ =112)
gives a total of 19683 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 84.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 925 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.263
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0013: real time 0.0013
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0226: real time 0.0241
SETDIJ: cpu time 0.0068: real time 0.0074
EDDAV: cpu time 0.9872: real time 0.9951
LOOP: cpu time 1.0186: real time 1.0293
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4208394E+03 (-0.3998072E+04)
number of electron 84.0000000 magnetization
augmentation part 84.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1708.84455956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.48834922
PAW double counting = 5181.56817442 -5112.51401365
entropy T*S EENTRO = -0.00444233
eigenvalues EBANDS = -17.78102546
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.83937638 eV
energy without entropy = 420.84381871 energy(sigma->0) = 420.84159755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 1.5320: real time 1.5407
LOOP: cpu time 1.5302: real time 1.5384
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.4442685E+03 (-0.4436433E+03)
number of electron 84.0000000 magnetization
augmentation part 84.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1708.84455956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.48834922
PAW double counting = 5181.56817442 -5112.51401365
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -462.05399334
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.42914917 eV
energy without entropy = -23.42914917 energy(sigma->0) = -23.42914917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 0.9505: real time 0.9555
LOOP: cpu time 0.9505: real time 0.9555
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1185423E+02 (-0.1185423E+02)
number of electron 84.0000000 magnetization
augmentation part 84.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1708.84455956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.48834922
PAW double counting = 5181.56817442 -5112.51401365
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -473.90822502
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.28338085 eV
energy without entropy = -35.28338085 energy(sigma->0) = -35.28338085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 2.3382: real time 2.3484
LOOP: cpu time 2.3382: real time 2.3484
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.1088909E+00 (-0.1088909E+00)
number of electron 84.0000000 magnetization
augmentation part 84.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1708.84455956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.48834922
PAW double counting = 5181.56817442 -5112.51401365
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -474.01711595
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.39227178 eV
energy without entropy = -35.39227178 energy(sigma->0) = -35.39227178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 0.9881: real time 0.9933
CHARGE: cpu time 0.0668: real time 0.0673
MIXING: cpu time 0.0022: real time 0.0027
LOOP: cpu time 1.0569: real time 1.0628
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1668418E-04 (-0.1668418E-04)
number of electron 83.9999998 magnetization
augmentation part 2.5730805 magnetization
Broyden mixing:
rms(total) = 0.92583E+00 rms(broyden)= 0.92582E+00
rms(prec ) = 0.13328E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1708.84455956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.48834922
PAW double counting = 5181.56817442 -5112.51401365
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -474.01713264
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.39228847 eV
energy without entropy = -35.39228847 energy(sigma->0) = -35.39228847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0154: real time 0.0156
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.8877: real time 1.8962
CHARGE: cpu time 0.0577: real time 0.0583
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.9641: real time 1.9734
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.1352767E+01 (-0.5094005E+00)
number of electron 83.9999999 magnetization
augmentation part 2.8579460 magnetization
Broyden mixing:
rms(total) = 0.59821E+00 rms(broyden)= 0.59821E+00
rms(prec ) = 0.68885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
1.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1706.16498697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.48297198
PAW double counting = 5702.54791980 -5631.73349061
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -478.09882910
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.03952116 eV
energy without entropy = -34.03952116 energy(sigma->0) = -34.03952116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0156: real time 0.0158
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 2.0605: real time 2.0695
CHARGE: cpu time 0.0570: real time 0.0574
MIXING: cpu time 0.0008: real time 0.0008
LOOP: cpu time 2.1365: real time 2.1461
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.1194437E+00 (-0.5271483E-01)
number of electron 83.9999999 magnetization
augmentation part 2.8669554 magnetization
Broyden mixing:
rms(total) = 0.31263E+00 rms(broyden)= 0.31263E+00
rms(prec ) = 0.34262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7825
1.0553 2.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1707.43784068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.01791980
PAW double counting = 6195.58516620 -6124.21216028
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -477.80005620
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.92007742 eV
energy without entropy = -33.92007742 energy(sigma->0) = -33.92007742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0152: real time 0.0154
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 2.1798: real time 2.1894
CHARGE: cpu time 0.0577: real time 0.0582
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 2.2560: real time 2.2664
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.6852334E-02 (-0.7959203E-02)
number of electron 83.9999999 magnetization
augmentation part 2.8525612 magnetization
Broyden mixing:
rms(total) = 0.36884E-01 rms(broyden)= 0.36883E-01
rms(prec ) = 0.47008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
2.3767 1.1351 1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1706.56069089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.25061731
PAW double counting = 6643.93906568 -6572.60545286
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -478.86365806
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.91322508 eV
energy without entropy = -33.91322508 energy(sigma->0) = -33.91322508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0161: real time 0.0163
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.4245: real time 1.4311
CHARGE: cpu time 0.0575: real time 0.0580
MIXING: cpu time 0.0008: real time 0.0008
LOOP: cpu time 1.5013: real time 1.5088
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.1323943E-02 (-0.5300174E-03)
number of electron 83.9999999 magnetization
augmentation part 2.8547965 magnetization
Broyden mixing:
rms(total) = 0.13991E-01 rms(broyden)= 0.13990E-01
rms(prec ) = 0.19000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6049
1.0802 1.0802 2.4806 1.7787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1706.11444071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.26954100
PAW double counting = 6682.82832515 -6611.60964591
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -479.21522230
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.91454903 eV
energy without entropy = -33.91454903 energy(sigma->0) = -33.91454903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0165: real time 0.0168
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 2.1471: real time 2.1564
CHARGE: cpu time 0.0573: real time 0.0578
MIXING: cpu time 0.0008: real time 0.0008
LOOP: cpu time 2.2243: real time 2.2344
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.6324928E-03 (-0.1071885E-03)
number of electron 83.9999999 magnetization
augmentation part 2.8537739 magnetization
Broyden mixing:
rms(total) = 0.76882E-02 rms(broyden)= 0.76881E-02
rms(prec ) = 0.89446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
2.6684 2.2594 1.3648 0.9461 0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1706.09964778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.28189315
PAW double counting = 6691.22117624 -6620.08657175
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -479.15892512
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.91518152 eV
energy without entropy = -33.91518152 energy(sigma->0) = -33.91518152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0153: real time 0.0156
SETDIJ: cpu time 0.0024: real time 0.0024
EDDAV: cpu time 1.7746: real time 1.7826
CHARGE: cpu time 0.0557: real time 0.0563
MIXING: cpu time 0.0008: real time 0.0008
LOOP: cpu time 1.8489: real time 1.8577
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.6218855E-04 (-0.1065499E-04)
number of electron 83.9999999 magnetization
augmentation part 2.8546884 magnetization
Broyden mixing:
rms(total) = 0.22493E-02 rms(broyden)= 0.22493E-02
rms(prec ) = 0.29009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6482
2.7664 2.4588 1.0004 1.0004 1.3317 1.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1706.23925982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.29213679
PAW double counting = 6686.23082629 -6615.10582591
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -479.02001480
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.91524371 eV
energy without entropy = -33.91524371 energy(sigma->0) = -33.91524371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0154: real time 0.0157
SETDIJ: cpu time 0.0024: real time 0.0024
EDDAV: cpu time 1.7159: real time 1.7237
CHARGE: cpu time 0.0588: real time 0.0592
MIXING: cpu time 0.0011: real time 0.0011
LOOP: cpu time 1.7936: real time 1.8021
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.2437249E-04 (-0.2943904E-05)
number of electron 83.9999999 magnetization
augmentation part 2.8546742 magnetization
Broyden mixing:
rms(total) = 0.65672E-03 rms(broyden)= 0.65671E-03
rms(prec ) = 0.85990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6299
2.6430 2.5234 1.6040 1.6040 0.9820 0.9820 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1706.31643034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.29695099
PAW double counting = 6685.73679808 -6614.61793359
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -478.94154696
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.91526808 eV
energy without entropy = -33.91526808 energy(sigma->0) = -33.91526808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0161: real time 0.0163
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.8626: real time 1.8710
LOOP: cpu time 1.8816: real time 1.8903
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.1062369E-05 (-0.2319694E-06)
number of electron 83.9999999 magnetization
augmentation part 2.8546742 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 200.89315337
Ewald energy TEWEN = -4476.25890444
-Hartree energ DENC = -1706.33160569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.29763083
PAW double counting = 6685.82706909 -6614.70385399
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -478.93140312
atomic energy EATOM = 6177.29264482
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.91526914 eV
energy without entropy = -33.91526914 energy(sigma->0) = -33.91526914
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -48.5318 2 -48.5318 3 -99.2838 4 -75.6578 5 -93.4173
6 -93.4173 7 -93.4173 8 -93.4173 9 -93.4173 10 -93.4173
E-fermi : 0.9982 XC(G=0): -8.4737 alpha+bet : -8.2947
val. band max: 0.7412486888 @ k = 0.0000 0.0000 0.0000
cond. band min: 1.6691432949 @ k = 0.0000 0.0000 0.0000
fundamental gap: 0.9278946062
Fermi energy: 0.9981836736
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.8283 2.00000
2 -18.8145 2.00000
3 -13.4820 2.00000
4 -13.4820 2.00000
5 -13.2584 2.00000
6 -12.7815 2.00000
7 -12.7815 2.00000
8 -12.7815 2.00000
9 -12.6661 2.00000
10 -12.6661 2.00000
11 -12.6661 2.00000
12 -11.8377 2.00000
13 -11.8377 2.00000
14 -5.7851 2.00000
15 -5.7851 2.00000
16 -5.7851 2.00000
17 -5.6750 2.00000
18 -5.6750 2.00000
19 -5.6750 2.00000
20 -4.9290 2.00000
21 -2.5198 2.00000
22 -2.5198 2.00000
23 -2.5198 2.00000
24 -2.1049 2.00000
25 -2.1049 2.00000
26 -1.6817 2.00000
27 -1.6817 2.00000
28 -1.6817 2.00000
29 -0.5905 2.00000
30 -0.5905 2.00000
31 -0.5905 2.00000
32 -0.5814 2.00000
33 -0.5814 2.00000
34 -0.5814 2.00000
35 -0.3565 2.00000
36 -0.3565 2.00000
37 -0.3565 2.00000
38 -0.0254 2.00000
39 -0.0254 2.00000
40 -0.0254 2.00000
41 0.7412 2.00000
42 0.7412 2.00000
43 1.6691 0.00000
44 5.8374 0.00000
45 5.9207 0.00000
46 5.9207 0.00000
47 5.9207 0.00000
48 6.4136 0.00000
49 6.4136 0.00000
50 7.5839 0.00000
51 7.5902 0.00000
52 7.5902 0.00000
53 7.5902 0.00000
54 7.6001 0.00000
55 8.5893 0.00000
56 8.5893 0.00000
57 8.5893 0.00000
58 9.3926 0.00000
59 9.3926 0.00000
60 10.9827 0.00000
61 10.9827 0.00000
62 10.9827 0.00000
63 11.4661 0.00000
64 11.4662 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -18.8271 2.00000
2 -18.8152 2.00000
3 -13.4850 2.00000
4 -13.4850 2.00000
5 -13.2408 2.00000
6 -12.8094 2.00000
7 -12.7742 2.00000
8 -12.7742 2.00000
9 -12.6661 2.00000
10 -12.6661 2.00000
11 -12.6660 2.00000
12 -11.8440 2.00000
13 -11.8440 2.00000
14 -5.7692 2.00000
15 -5.7692 2.00000
16 -5.7476 2.00000
17 -5.6726 2.00000
18 -5.6726 2.00000
19 -5.6531 2.00000
20 -4.8423 2.00000
21 -2.6717 2.00000
22 -2.6294 2.00000
23 -2.6294 2.00000
24 -1.9029 2.00000
25 -1.9029 2.00000
26 -1.7012 2.00000
27 -1.6604 2.00000
28 -1.6604 2.00000
29 -0.7775 2.00000
30 -0.7775 2.00000
31 -0.7541 2.00000
32 -0.5591 2.00000
33 -0.4749 2.00000
34 -0.4749 2.00000
35 -0.4500 2.00000
36 -0.3439 2.00000
37 -0.3439 2.00000
38 -0.1033 2.00000
39 -0.1033 2.00000
40 -0.0639 2.00000
41 0.6024 2.00000
42 0.6024 2.00000
43 2.0370 0.00000
44 5.6851 0.00000
45 6.0857 0.00000
46 6.2181 0.00000
47 6.2181 0.00000
48 6.5920 0.00000
49 6.5920 0.00000
50 7.4528 0.00000
51 7.7057 0.00000
52 7.7260 0.00000
53 7.7260 0.00000
54 7.8135 0.00000
55 8.6829 0.00000
56 8.6829 0.00000
57 8.8301 0.00000
58 9.2519 0.00000
59 9.2519 0.00000
60 10.5638 0.00000
61 10.9235 0.00000
62 10.9235 0.00000
63 11.1151 0.00000
64 11.1348 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -18.8242 2.00000
2 -18.8173 2.00000
3 -13.4909 2.00000
4 -13.4909 2.00000
5 -13.1968 2.00000
6 -12.8737 2.00000
7 -12.7595 2.00000
8 -12.7595 2.00000
9 -12.6660 2.00000
10 -12.6660 2.00000
11 -12.6659 2.00000
12 -11.8567 2.00000
13 -11.8567 2.00000
14 -5.7311 2.00000
15 -5.7311 2.00000
16 -5.6739 2.00000
17 -5.6739 2.00000
18 -5.6662 2.00000
19 -5.6123 2.00000
20 -4.6340 2.00000
21 -2.9949 2.00000
22 -2.7535 2.00000
23 -2.7535 2.00000
24 -1.7170 2.00000
25 -1.6147 2.00000
26 -1.6147 2.00000
27 -1.5129 2.00000
28 -1.5129 2.00000
29 -1.1638 2.00000
30 -0.9790 2.00000
31 -0.9790 2.00000
32 -0.5054 2.00000
33 -0.4935 2.00000
34 -0.4935 2.00000
35 -0.4750 2.00000
36 -0.3961 2.00000
37 -0.3961 2.00000
38 -0.2177 2.00000
39 -0.2177 2.00000
40 -0.1621 2.00000
41 0.3571 2.00000
42 0.3571 2.00000
43 2.8124 0.00000
44 5.0173 0.00000
45 6.6254 0.00000
46 6.9140 0.00000
47 6.9140 0.00000
48 7.0370 0.00000
49 7.0370 0.00000
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k-point 16 : -0.3333 0.5000 0.1667
band No. band energies occupation
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2 -18.8191 2.00000
3 -13.5267 2.00000
4 -13.4865 2.00000
5 -13.1520 2.00000
6 -12.8072 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
17.385 -4.571 -0.000 -0.000 -0.000 0.000 0.000 0.000
-4.571 1.206 0.000 0.000 0.000 -0.000 -0.000 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0565: real time 0.0571
FORLOC: cpu time 0.0016: real time 0.0016
FORNL : cpu time 0.1303: real time 0.1308
STRESS: cpu time 1.3546: real time 1.3601
FORCOR: cpu time 0.0143: real time 0.0152
FORHAR: cpu time 0.0037: real time 0.0037
MIXING: cpu time 0.0006: real time 0.0006
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
--------------------------------------------------------------------------------------
Alpha Z 200.89315 200.89315 200.89315
Ewald -1492.08902 -1492.08902 -1492.08902 0.00000 0.00000 -0.00000
Hartree 568.78377 568.78377 568.78377 0.00000 0.00000 0.00000
E(xc) -342.46616 -342.46616 -342.46616 0.00000 0.00000 0.00000
Local -744.32714 -744.32714 -744.32714 -0.00008 -0.00008 -0.00008
n-local 522.42057 523.30177 519.49375 1.21560 -1.08480 0.80145
augment 105.01638 105.01638 105.01638 0.00009 0.00009 0.00009
Kinetic 1180.23375 1182.83020 1171.99408 3.94713 -3.57774 2.63892
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0976417 -4.0976417 -4.0976417 0.0000000 0.0000000 -0.0000000
in kB -21.5547010 -21.5547010 -21.5547010 0.0000000 0.0000000 -0.0000000
external PRESSURE = -21.5547010 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 304.58
direct lattice vectors reciprocal lattice vectors
0.000000000 5.340200000 5.340200000 -0.093629452 0.093629452 0.093629452
5.340200000 0.000000000 5.340200000 0.093629452 -0.093629452 0.093629452
5.340200000 5.340200000 0.000000000 0.093629452 0.093629452 -0.093629452
length of vectors
7.552183266 7.552183266 7.552183266 0.162170968 0.162170968 0.162170968
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.554E-07 -.554E-07 -.487E-07 0.129E-13 0.355E-14 0.189E-13 0.141E-17 0.976E-18 0.100E-17 -.519E-08 -.519E-08 -.519E-08
0.554E-07 0.554E-07 0.487E-07 -.133E-13 -.244E-14 -.219E-13 -.108E-17 -.108E-17 -.141E-17 0.519E-08 0.519E-08 0.519E-08
-.451E-13 -.433E-13 -.473E-13 0.289E-13 -.284E-13 -.837E-13 -.827E-24 0.000E+00 -.801E-24 -.110E-12 -.140E-12 -.106E-12
0.395E-11 0.383E-11 0.221E-11 -.142E-13 0.142E-13 0.133E-13 0.000E+00 0.000E+00 -.620E-24 -.503E-13 -.157E-12 -.105E-12
-.692E+02 0.575E-06 0.556E-06 0.700E+02 -.178E-14 -.399E-15 -.807E+00 -.390E-17 -.781E-17 -.128E-03 0.408E-07 0.408E-07
0.692E+02 -.575E-06 -.556E-06 -.700E+02 -.178E-14 -.704E-15 0.807E+00 0.239E-17 0.173E-17 0.128E-03 -.408E-07 -.408E-07
0.545E-06 0.545E-06 -.692E+02 -.290E-14 0.266E-14 0.700E+02 0.867E-18 0.867E-18 -.807E+00 0.408E-07 0.408E-07 -.128E-03
-.545E-06 -.545E-06 0.692E+02 0.277E-14 -.622E-14 -.700E+02 0.173E-17 -.260E-17 0.807E+00 -.408E-07 -.408E-07 0.128E-03
0.575E-06 -.692E+02 0.556E-06 0.399E-14 0.700E+02 0.130E-13 -.173E-17 -.807E+00 0.173E-17 0.408E-07 -.128E-03 0.408E-07
-.575E-06 0.692E+02 -.556E-06 0.169E-14 -.700E+02 -.173E-13 0.607E-17 0.807E+00 0.347E-17 -.408E-07 0.128E-03 -.408E-07
-----------------------------------------------------------------------------------------------
-.186E-11 0.662E-11 0.634E-11 -.866E-14 0.000E+00 -.437E-14 0.694E-17 0.000E+00 0.520E-17 -.180E-12 -.307E-12 -.205E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.67010 2.67010 2.67010 -0.000000 0.000000 0.000000
8.01030 8.01030 8.01030 -0.000000 -0.000000 -0.000000
0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000
5.34020 5.34020 5.34020 0.000000 0.000000 0.000000
2.57009 5.34020 5.34020 -0.003700 0.000000 0.000000
8.11031 5.34020 5.34020 0.003700 0.000000 0.000000
5.34020 5.34020 2.57009 0.000000 0.000000 -0.003700
5.34020 5.34020 8.11031 0.000000 0.000000 0.003700
5.34020 2.57009 5.34020 0.000000 -0.003700 0.000000
5.34020 8.11031 5.34020 0.000000 0.003700 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -33.9152691415 eV
energy without entropy= -33.9152691415 energy(sigma->0) = -33.91526914
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0172: real time 0.0172
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0092: real time 0.0112
FEWALD: cpu time 0.0002: real time 0.0002
GENKIN: cpu time 0.0382: real time 0.0384
ORTHCH: cpu time 0.0642: real time 0.0644
LOOP+: cpu time 24.2448: real time 24.3684
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
POTLOK: cpu time 0.0156: real time 0.0160
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 0.9631: real time 0.9678
CHARGE: cpu time 0.0570: real time 0.0576
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.0390: real time 1.0448
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2488845E+01 (-0.5439791E+01)
number of electron 83.9999988 magnetization
augmentation part 2.6728957 magnetization
free energy = -0.364041127408E+02 energy without entropy= -0.364035879841E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
POTLOK: cpu time 0.0155: real time 0.0158
SETDIJ: cpu time 0.0025: real time 0.0025
EDDAV: cpu time 1.3448: real time 1.3509
CHARGE: cpu time 0.0575: real time 0.0582
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.4211: real time 1.4281
eigenvalue-minimisations : 2624
total energy-change (2. order) : 0.2054087E+01 (-0.6219373E+00)
number of electron 83.9999987 magnetization
augmentation part 2.8768331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
1.1166
free energy = -0.343500256437E+02 energy without entropy= -0.343500256437E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
POTLOK: cpu time 0.0151: real time 0.0154
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.1510: real time 1.1562
CHARGE: cpu time 0.0568: real time 0.0573
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.2262: real time 1.2322
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2613683E+00 (-0.7771183E-01)
number of electron 83.9999987 magnetization
augmentation part 2.8507445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
1.2529 1.2529
free energy = -0.340886573179E+02 energy without entropy= -0.340886573179E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
POTLOK: cpu time 0.0154: real time 0.0156
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.9104: real time 1.9183
CHARGE: cpu time 0.0561: real time 0.0566
MIXING: cpu time 0.0008: real time 0.0008
LOOP: cpu time 1.9852: real time 1.9940
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.2160063E-01 (-0.4956424E-02)
number of electron 83.9999987 magnetization
augmentation part 2.8450911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
0.9624 1.5127 2.4642
free energy = -0.340670566838E+02 energy without entropy= -0.340670566838E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
POTLOK: cpu time 0.0150: real time 0.0166
SETDIJ: cpu time 0.0027: real time 0.0027
EDDAV: cpu time 1.8450: real time 1.8525
CHARGE: cpu time 0.0565: real time 0.0570
MIXING: cpu time 0.0008: real time 0.0008
LOOP: cpu time 1.9200: real time 1.9296
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.2701122E-02 (-0.1070357E-02)
number of electron 83.9999987 magnetization
augmentation part 2.8354834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
0.9298 2.1613 1.4288 1.8537
free energy = -0.340643555623E+02 energy without entropy= -0.340643555623E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
POTLOK: cpu time 0.0153: real time 0.0165
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.4796: real time 1.4859
CHARGE: cpu time 0.0564: real time 0.0570
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.5546: real time 1.5628
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.1262633E-06 (-0.7432967E-04)
number of electron 83.9999987 magnetization
augmentation part 2.8368542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
2.4580 2.4580 1.4857 0.9852 0.8981
free energy = -0.340643556886E+02 energy without entropy= -0.340643556886E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
POTLOK: cpu time 0.0148: real time 0.0150
SETDIJ: cpu time 0.0024: real time 0.0025
EDDAV: cpu time 1.9532: real time 1.9612
CHARGE: cpu time 0.0561: real time 0.0566
MIXING: cpu time 0.0008: real time 0.0008
LOOP: cpu time 2.0273: real time 2.0361
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.2972856E-04 (-0.5615999E-05)
number of electron 83.9999987 magnetization
augmentation part 2.8368798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6970
2.5451 2.5451 0.9162 1.0258 1.6885 1.4613
free energy = -0.340643854171E+02 energy without entropy= -0.340643854171E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
POTLOK: cpu time 0.0148: real time 0.0151
SETDIJ: cpu time 0.0025: real time 0.0025
EDDAV: cpu time 1.5841: real time 1.5908
LOOP: cpu time 1.6017: real time 1.6088
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.7511335E-07 (-0.9952228E-06)
number of electron 83.9999987 magnetization
augmentation part 2.8368798 magnetization
free energy = -0.340643853420E+02 energy without entropy= -0.340643853420E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -48.0171 2 -48.0171 3 -98.7570 4 -75.2128 5 -93.0469
6 -93.0469 7 -93.0469 8 -93.0469 9 -93.0469 10 -93.0469
E-fermi : 1.5552 XC(G=0): -8.7535 alpha+bet : -8.8067
val. band max: 1.3295270535 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.3196770562 @ k = 0.0000 0.0000 0.0000
fundamental gap: 0.9901500027
Fermi energy: 1.5551589712
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3285 2.00000
2 -18.3086 2.00000
3 -13.1695 2.00000
4 -13.1695 2.00000
5 -13.0300 2.00000
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63 12.0455 0.00000
64 12.0534 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -18.3268 2.00000
2 -18.3096 2.00000
3 -13.1733 2.00000
4 -13.1733 2.00000
5 -13.0106 2.00000
6 -12.5084 2.00000
7 -12.4668 2.00000
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9 -12.1726 2.00000
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14 -5.3327 2.00000
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21 -2.4374 2.00000
22 -2.3836 2.00000
23 -2.3836 2.00000
24 -1.5736 2.00000
25 -1.5736 2.00000
26 -1.3815 2.00000
27 -1.3293 2.00000
28 -1.3293 2.00000
29 -0.4189 2.00000
30 -0.4189 2.00000
31 -0.3619 2.00000
32 -0.2082 2.00000
33 -0.0642 2.00000
34 -0.0642 2.00000
35 -0.0231 2.00000
36 0.0723 2.00000
37 0.0723 2.00000
38 0.3020 2.00000
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40 0.3454 2.00000
41 1.1734 2.00000
42 1.1734 2.00000
43 2.7022 0.00000
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55 9.2508 0.00000
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58 9.8061 0.00000
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61 11.5340 0.00000
62 11.5340 0.00000
63 11.8689 0.00000
64 11.8912 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -18.3225 2.00000
2 -18.3126 2.00000
3 -13.1807 2.00000
4 -13.1807 2.00000
5 -12.9617 2.00000
6 -12.5848 2.00000
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9 -12.1725 2.00000
10 -12.1725 2.00000
11 -12.1723 2.00000
12 -11.3571 2.00000
13 -11.3571 2.00000
14 -5.2819 2.00000
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23 -2.5166 2.00000
24 -1.4214 2.00000
25 -1.2863 2.00000
26 -1.2863 2.00000
27 -1.1668 2.00000
28 -1.1668 2.00000
29 -0.8406 2.00000
30 -0.6436 2.00000
31 -0.6436 2.00000
32 -0.1148 2.00000
33 -0.1081 2.00000
34 -0.1081 2.00000
35 -0.0715 2.00000
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21 -2.7885 2.00000
22 -2.4001 2.00000
23 -2.2820 2.00000
24 -1.5096 2.00000
25 -1.4458 2.00000
26 -1.4129 2.00000
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28 -1.1785 2.00000
29 -0.8325 2.00000
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32 -0.4453 2.00000
33 -0.3845 2.00000
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61 10.2622 0.00000
62 10.3501 0.00000
63 10.5023 0.00000
64 10.7730 0.00000
k-point 16 : -0.3333 0.5000 0.1667
band No. band energies occupation
1 -18.3184 2.00000
2 -18.3151 2.00000
3 -13.2284 2.00000
4 -13.1751 2.00000
5 -12.9129 2.00000
6 -12.5063 2.00000
7 -12.4862 2.00000
8 -12.4809 2.00000
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21 -2.6551 2.00000
22 -2.2004 2.00000
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24 -1.8236 2.00000
25 -1.5990 2.00000
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27 -1.3127 2.00000
28 -1.1544 2.00000
29 -0.8328 2.00000
30 -0.6329 2.00000
31 -0.5707 2.00000
32 -0.5255 2.00000
33 -0.4605 2.00000
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36 -0.1992 2.00000
37 -0.0252 2.00000
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62 10.0944 0.00000
63 10.3622 0.00000
64 10.8256 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
17.160 -4.511 -0.000 -0.000 -0.000 0.000 0.000 0.000
-4.511 1.190 0.000 0.000 0.000 -0.000 -0.000 -0.000
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0.000 -0.000 -1.975 0.000 0.000 2.231 -0.000 -0.000
0.000 -0.000 0.000 -1.975 0.000 -0.000 2.231 -0.000
0.000 -0.000 0.000 0.000 -1.975 -0.000 -0.000 2.231
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-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
2.280 0.563 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.563 0.265 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
0.000 0.000 1.987 -0.000 0.000 -0.006 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
0.000 0.000 -0.000 1.987 0.000 0.000 -0.006 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.007 0.000 0.000 0.000
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0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0563: real time 0.0566
FORLOC: cpu time 0.0016: real time 0.0016
FORNL : cpu time 0.1325: real time 0.1329
STRESS: cpu time 1.3743: real time 1.3797
FORCOR: cpu time 0.0136: real time 0.0137
FORHAR: cpu time 0.0036: real time 0.0036
MIXING: cpu time 0.0006: real time 0.0006
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
--------------------------------------------------------------------------------------
Alpha Z 213.29401 213.29401 213.29401
Ewald -1522.15413 -1522.15413 -1522.15413 -0.00000 -0.00000 -0.00000
Hartree 553.68764 553.68764 553.68764 0.00000 0.00000 0.00000
E(xc) -343.22695 -343.22695 -343.22695 0.00000 0.00000 0.00000
Local -713.44328 -713.44328 -713.44328 -0.00008 -0.00008 -0.00008
n-local 525.27385 526.23495 522.17428 1.32076 -1.17502 0.86825
augment 104.94756 104.94756 104.94756 0.00008 0.00008 0.00008
Kinetic 1183.57813 1186.37877 1174.68763 4.32537 -3.91485 2.88465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.7859481 -0.7859481 -0.7859481 0.0000000 -0.0000000 -0.0000000
in kB -4.3895035 -4.3895035 -4.3895035 0.0000000 -0.0000000 -0.0000000
external PRESSURE = -4.3895035 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 286.87
direct lattice vectors reciprocal lattice vectors
0.000000000 5.234634332 5.234634332 -0.095517656 0.095517656 0.095517656
5.234634332 0.000000000 5.234634332 0.095517656 -0.095517656 0.095517656
5.234634332 5.234634332 0.000000000 0.095517656 0.095517656 -0.095517656
length of vectors
7.402890867 7.402890867 7.402890867 0.165441433 0.165441433 0.165441433
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.241E-07 -.241E-07 -.120E-07 -.382E-14 -.280E-13 -.313E-13 0.108E-17 0.141E-17 0.705E-18 -.189E-08 -.189E-08 -.189E-08
0.241E-07 0.241E-07 0.120E-07 0.398E-14 0.386E-13 0.262E-13 -.108E-18 -.542E-18 -.163E-18 0.189E-08 0.189E-08 0.189E-08
0.378E-11 0.185E-11 0.187E-11 -.567E-13 0.853E-13 0.143E-12 -.258E-25 0.000E+00 -.258E-25 -.227E-12 -.702E-14 0.130E-13
0.396E-11 0.381E-11 0.219E-11 -.140E-13 0.142E-13 0.133E-13 0.000E+00 0.000E+00 0.000E+00 -.147E-12 -.710E-13 0.132E-13
-.722E+02 0.799E-06 0.749E-06 0.729E+02 -.444E-14 -.143E-13 -.523E+00 -.347E-17 0.781E-17 0.155E-02 0.131E-07 0.131E-07
0.722E+02 -.799E-06 -.749E-06 -.729E+02 -.533E-14 0.242E-14 0.523E+00 0.304E-17 0.347E-17 -.155E-02 -.131E-07 -.131E-07
0.742E-06 0.742E-06 -.722E+02 0.273E-14 -.888E-14 0.729E+02 -.434E-18 -.260E-17 -.523E+00 0.131E-07 0.131E-07 0.155E-02
-.742E-06 -.742E-06 0.722E+02 -.518E-14 0.711E-14 -.729E+02 0.564E-17 0.564E-17 0.523E+00 -.131E-07 -.131E-07 -.155E-02
0.799E-06 -.722E+02 0.749E-06 -.294E-14 0.729E+02 0.557E-14 0.130E-17 -.523E+00 -.173E-17 0.131E-07 0.155E-02 0.131E-07
-.799E-06 0.722E+02 -.749E-06 -.454E-14 -.729E+02 0.420E-14 0.000E+00 0.523E+00 0.000E+00 -.131E-07 -.155E-02 -.131E-07
-----------------------------------------------------------------------------------------------
0.341E-10 0.228E-10 0.357E-12 0.427E-14 0.000E+00 -.444E-14 0.651E-17 -.111E-15 -.173E-17 -.399E-12 -.571E-13 0.451E-13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.61732 2.61732 2.61732 -0.000000 -0.000000 0.000000
7.85195 7.85195 7.85195 0.000000 0.000000 0.000000
10.46927 5.23463 5.23463 0.000000 0.000000 0.000000
5.23463 5.23463 5.23463 0.000000 -0.000000 -0.000000
2.51911 5.23463 5.23463 0.239333 0.000000 0.000000
7.95016 5.23463 5.23463 -0.239333 0.000000 0.000000
5.23463 5.23463 2.51911 0.000000 0.000000 0.239333
5.23463 5.23463 7.95016 0.000000 0.000000 -0.239333
5.23463 2.51911 5.23463 0.000000 0.239333 0.000000
5.23463 7.95016 5.23463 0.000000 -0.239333 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -34.0643853420 eV
energy without entropy= -34.0643853420 energy(sigma->0) = -34.06438534
d Force =-0.1236900E-03[-0.251E-03, 0.388E-05] d Energy = 0.1491162E+00-0.149E+00
d Force =-0.7502031E-01[-0.766E-01,-0.735E-01] d Ewald = 0.9019517E+02-0.903E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0185: real time 0.0185
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.149116 1 .order -0.144683 -0.243012 -0.046354
(g-gl).g = 0.243E+00 g.g = 0.243E+00 gl.gl = 0.000E+00
g(Force) = 0.396E-05 g(Stress)= 0.243E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 1.20273 (harmonic = 1.23571) maximal distance =0.00021469
next E = -34.069121 (d E = -0.15385)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0050: real time 0.0059
FEWALD: cpu time 0.0002: real time 0.0002
GENKIN: cpu time 0.0385: real time 0.0386
ORTHCH: cpu time 0.0641: real time 0.0643
LOOP+: cpu time 14.5378: real time 14.6073
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
POTLOK: cpu time 0.0147: real time 0.0150
SETDIJ: cpu time 0.0025: real time 0.0025
EDDAV: cpu time 1.1396: real time 1.1451
CHARGE: cpu time 0.0569: real time 0.0574
MIXING: cpu time 0.0008: real time 0.0008
LOOP: cpu time 1.2145: real time 1.2209
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1010665E+00 (-0.2281855E+00)
number of electron 83.9999998 magnetization
augmentation part 2.8059230 magnetization
free energy = -0.341654518816E+02 energy without entropy= -0.341654518816E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
POTLOK: cpu time 0.0151: real time 0.0153
SETDIJ: cpu time 0.0027: real time 0.0027
EDDAV: cpu time 1.4408: real time 1.4474
CHARGE: cpu time 0.0566: real time 0.0571
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.5158: real time 1.5232
eigenvalue-minimisations : 2752
total energy-change (2. order) : 0.8395587E-01 (-0.2303094E-01)
number of electron 83.9999998 magnetization
augmentation part 2.8376246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
1.1194
free energy = -0.340814960113E+02 energy without entropy= -0.340814960113E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
POTLOK: cpu time 0.0149: real time 0.0151
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.1718: real time 1.1775
CHARGE: cpu time 0.0560: real time 0.0566
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.2460: real time 1.2524
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.1129614E-01 (-0.3379916E-02)
number of electron 83.9999998 magnetization
augmentation part 2.8363947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
1.3393 1.3393
free energy = -0.340701998688E+02 energy without entropy= -0.340701998688E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
POTLOK: cpu time 0.0149: real time 0.0151
SETDIJ: cpu time 0.0025: real time 0.0025
EDDAV: cpu time 1.8947: real time 1.9031
CHARGE: cpu time 0.0564: real time 0.0570
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.9692: real time 1.9783
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.8500993E-03 (-0.2007558E-03)
number of electron 83.9999998 magnetization
augmentation part 2.8333713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6696
2.4010 1.0979 1.5099
free energy = -0.340693497695E+02 energy without entropy= -0.340693497695E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
POTLOK: cpu time 0.0150: real time 0.0152
SETDIJ: cpu time 0.0025: real time 0.0025
EDDAV: cpu time 1.7111: real time 1.7189
CHARGE: cpu time 0.0564: real time 0.0569
MIXING: cpu time 0.0008: real time 0.0008
LOOP: cpu time 1.7857: real time 1.7943
eigenvalue-minimisations : 3200
total energy-change (2. order) : 0.4535450E-04 (-0.3331737E-04)
number of electron 83.9999998 magnetization
augmentation part 2.8326724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5971
2.5234 1.0768 1.2063 1.5818
free energy = -0.340693044150E+02 energy without entropy= -0.340693044150E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
POTLOK: cpu time 0.0148: real time 0.0150
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.7003: real time 1.7079
LOOP: cpu time 1.7179: real time 1.7259
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.4822258E-05 (-0.2345159E-05)
number of electron 83.9999998 magnetization
augmentation part 2.8326724 magnetization
free energy = -0.340693092373E+02 energy without entropy= -0.340693092373E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -47.9099 2 -47.9099 3 -98.6443 4 -75.1192 5 -92.9671
6 -92.9671 7 -92.9671 8 -92.9671 9 -92.9671 10 -92.9671
E-fermi : 1.7517 XC(G=0): -8.8115 alpha+bet : -8.9156
val. band max: 1.4555993220 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.4589351844 @ k = 0.0000 0.0000 0.0000
fundamental gap: 1.0033358624
Fermi energy: 1.7516729223
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2240 2.00000
2 -18.2026 2.00000
3 -13.1039 2.00000
4 -13.1039 2.00000
5 -12.9815 2.00000
6 -12.4094 2.00000
7 -12.4094 2.00000
8 -12.4094 2.00000
9 -12.0677 2.00000
10 -12.0677 2.00000
11 -12.0677 2.00000
12 -11.2281 2.00000
13 -11.2281 2.00000
14 -5.2653 2.00000
15 -5.2653 2.00000
16 -5.2653 2.00000
17 -5.1185 2.00000
18 -5.1185 2.00000
19 -5.1185 2.00000
20 -4.7231 2.00000
21 -2.2170 2.00000
22 -2.2170 2.00000
23 -2.2170 2.00000
24 -1.7121 2.00000
25 -1.7121 2.00000
26 -1.2767 2.00000
27 -1.2767 2.00000
28 -1.2767 2.00000
29 -0.1687 2.00000
30 -0.1687 2.00000
31 -0.1687 2.00000
32 -0.0457 2.00000
33 -0.0457 2.00000
34 -0.0457 2.00000
35 0.1358 2.00000
36 0.1358 2.00000
37 0.1358 2.00000
38 0.4780 2.00000
39 0.4780 2.00000
40 0.4780 2.00000
41 1.4556 2.00000
42 1.4556 2.00000
43 2.4589 0.00000
44 6.5062 0.00000
45 6.5436 0.00000
46 6.5436 0.00000
47 6.5436 0.00000
48 6.8479 0.00000
49 6.8479 0.00000
50 8.0873 0.00000
51 8.0873 0.00000
52 8.0873 0.00000
53 8.2037 0.00000
54 8.8502 0.00000
55 9.2609 0.00000
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58 10.0580 0.00000
59 10.0580 0.00000
60 11.7330 0.00000
61 11.7330 0.00000
62 11.7330 0.00000
63 12.1390 0.00000
64 12.1390 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -18.2222 2.00000
2 -18.2036 2.00000
3 -13.1079 2.00000
4 -13.1079 2.00000
5 -12.9617 2.00000
6 -12.4441 2.00000
7 -12.4010 2.00000
8 -12.4010 2.00000
9 -12.0676 2.00000
10 -12.0676 2.00000
11 -12.0675 2.00000
12 -11.2352 2.00000
13 -11.2352 2.00000
14 -5.2429 2.00000
15 -5.2429 2.00000
16 -5.2121 2.00000
17 -5.1134 2.00000
18 -5.1134 2.00000
19 -5.0864 2.00000
20 -4.6218 2.00000
21 -2.3859 2.00000
22 -2.3302 2.00000
23 -2.3302 2.00000
24 -1.5028 2.00000
25 -1.5028 2.00000
26 -1.3128 2.00000
27 -1.2581 2.00000
28 -1.2581 2.00000
29 -0.3433 2.00000
30 -0.3433 2.00000
31 -0.2782 2.00000
32 -0.1331 2.00000
33 0.0242 2.00000
34 0.0242 2.00000
35 0.0688 2.00000
36 0.1624 2.00000
37 0.1624 2.00000
38 0.3890 2.00000
39 0.3890 2.00000
40 0.4333 2.00000
41 1.2957 2.00000
42 1.2957 2.00000
43 2.8443 0.00000
44 6.4220 0.00000
45 6.7576 0.00000
46 6.8688 0.00000
47 6.8688 0.00000
48 7.0461 0.00000
49 7.0461 0.00000
50 8.1890 0.00000
51 8.2435 0.00000
52 8.2435 0.00000
53 8.3477 0.00000
54 8.5130 0.00000
55 9.3707 0.00000
56 9.3707 0.00000
57 9.7148 0.00000
58 9.9229 0.00000
59 9.9229 0.00000
60 11.2891 0.00000
61 11.6542 0.00000
62 11.6542 0.00000
63 12.0011 0.00000
64 12.0068 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -18.2175 2.00000
2 -18.2068 2.00000
3 -13.1155 2.00000
4 -13.1155 2.00000
5 -12.9120 2.00000
6 -12.5233 2.00000
7 -12.3844 2.00000
8 -12.3844 2.00000
9 -12.0676 2.00000
10 -12.0676 2.00000
11 -12.0673 2.00000
12 -11.2498 2.00000
13 -11.2498 2.00000
14 -5.1892 2.00000
15 -5.1892 2.00000
16 -5.1115 2.00000
17 -5.1115 2.00000
18 -5.0955 2.00000
19 -5.0233 2.00000
20 -4.3760 2.00000
21 -2.7485 2.00000
22 -2.4657 2.00000
23 -2.4657 2.00000
24 -1.3586 2.00000
25 -1.2164 2.00000
26 -1.2164 2.00000
27 -1.0919 2.00000
28 -1.0919 2.00000
29 -0.7710 2.00000
30 -0.5718 2.00000
31 -0.5718 2.00000
32 -0.0376 2.00000
33 -0.0255 2.00000
34 -0.0255 2.00000
35 0.0211 2.00000
36 0.1282 2.00000
37 0.1282 2.00000
38 0.2782 2.00000
39 0.2782 2.00000
40 0.3199 2.00000
41 1.0075 2.00000
42 1.0075 2.00000
43 3.6713 0.00000
44 5.8507 0.00000
45 7.3211 0.00000
46 7.4999 0.00000
47 7.4999 0.00000
48 7.6389 0.00000
49 7.6389 0.00000
50 8.0323 0.00000
51 8.6535 0.00000
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k-point 16 : -0.3333 0.5000 0.1667
band No. band energies occupation
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2 -18.2095 2.00000
3 -13.1661 2.00000
4 -13.1097 2.00000
5 -12.8623 2.00000
6 -12.4421 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
17.113 -4.499 -0.000 -0.000 -0.000 0.000 0.000 0.000
-4.499 1.187 0.000 0.000 0.000 -0.000 -0.000 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0567: real time 0.0570
FORLOC: cpu time 0.0016: real time 0.0016
FORNL : cpu time 0.1330: real time 0.1334
STRESS: cpu time 1.3727: real time 1.3783
FORCOR: cpu time 0.0136: real time 0.0136
FORHAR: cpu time 0.0036: real time 0.0036
MIXING: cpu time 0.0006: real time 0.0006
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
--------------------------------------------------------------------------------------
Alpha Z 215.93161 215.93161 215.93161
Ewald -1528.39748 -1528.39748 -1528.39748 0.00000 -0.00000 0.00000
Hartree 550.60353 550.60353 550.60353 0.00000 0.00000 0.00000
E(xc) -343.39502 -343.39502 -343.39502 0.00000 0.00000 0.00000
Local -707.16814 -707.16814 -707.16814 -0.00008 -0.00008 -0.00008
n-local 525.90169 526.88004 522.76476 1.34412 -1.19490 0.88293
augment 104.92543 104.92543 104.92543 0.00008 0.00008 0.00008
Kinetic 1184.33221 1187.17740 1175.29993 4.40748 -3.98773 2.93774
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.0480673 -0.0480673 -0.0480673 0.0000000 -0.0000000 -0.0000000
in kB -0.2717743 -0.2717743 -0.2717743 0.0000000 -0.0000000 -0.0000000
external PRESSURE = -0.2717743 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 283.37
direct lattice vectors reciprocal lattice vectors
0.000000000 5.213233278 5.213233278 -0.095909769 0.095909769 0.095909769
5.213233278 0.000000000 5.213233278 0.095909769 -0.095909769 0.095909769
5.213233278 5.213233278 0.000000000 0.095909769 0.095909769 -0.095909769
length of vectors
7.372625205 7.372625205 7.372625205 0.166120593 0.166120593 0.166120593
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.180E-07 -.180E-07 -.777E-08 -.112E-13 0.622E-14 0.126E-14 -.325E-18 -.976E-18 -.176E-17 -.232E-07 -.232E-07 -.232E-07
0.180E-07 0.180E-07 0.777E-08 0.595E-14 -.955E-14 -.225E-14 0.195E-17 0.867E-18 0.103E-17 0.232E-07 0.232E-07 0.232E-07
-.380E-13 -.109E-13 -.409E-13 0.122E-14 0.284E-13 0.567E-13 -.310E-24 -.103E-24 -.310E-24 -.185E-13 0.259E-12 0.167E-12
0.396E-11 0.378E-11 0.219E-11 -.303E-19 0.142E-13 0.573E-13 0.207E-24 -.155E-24 -.258E-24 -.958E-13 0.310E-12 0.151E-12
-.728E+02 0.686E-06 0.618E-06 0.735E+02 0.000E+00 0.145E-14 -.459E+00 0.130E-17 0.564E-17 0.255E-03 0.349E-07 0.349E-07
0.728E+02 -.686E-06 -.618E-06 -.735E+02 0.178E-14 0.341E-14 0.459E+00 0.390E-17 -.607E-17 -.255E-03 -.349E-07 -.349E-07
0.623E-06 0.623E-06 -.728E+02 0.857E-14 0.178E-14 0.735E+02 0.304E-17 0.434E-17 -.459E+00 0.349E-07 0.349E-07 0.255E-03
-.623E-06 -.623E-06 0.728E+02 -.573E-14 0.888E-15 -.735E+02 -.130E-17 -.117E-16 0.459E+00 -.349E-07 -.349E-07 -.255E-03
0.686E-06 -.728E+02 0.618E-06 -.761E-15 0.735E+02 -.504E-14 -.434E-18 -.459E+00 0.260E-17 0.349E-07 0.255E-03 0.349E-07
-.686E-06 0.728E+02 -.618E-06 0.688E-14 -.735E+02 0.499E-14 0.434E-17 0.459E+00 -.781E-17 -.349E-07 -.255E-03 -.349E-07
-----------------------------------------------------------------------------------------------
0.409E-10 0.208E-10 -.114E-10 0.896E-14 -.284E-13 0.142E-13 -.105E-15 0.000E+00 -.520E-17 -.152E-12 0.441E-12 0.304E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.60662 2.60662 2.60662 0.000000 -0.000000 -0.000000
7.81985 7.81985 7.81985 -0.000000 -0.000000 -0.000000
0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000
5.21323 5.21323 5.21323 0.000000 -0.000000 -0.000000
2.50877 5.21323 5.21323 0.294851 -0.000000 -0.000000
7.91769 5.21323 5.21323 -0.294851 -0.000000 -0.000000
5.21323 5.21323 2.50877 0.000000 -0.000000 0.294851
5.21323 5.21323 7.91769 0.000000 -0.000000 -0.294851
5.21323 2.50877 5.21323 0.000000 0.294851 -0.000000
5.21323 7.91769 5.21323 0.000000 -0.294851 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -34.0693092373 eV
energy without entropy= -34.0693092373 energy(sigma->0) = -34.06930924
d Force =-0.5775555E-04[-0.638E-04,-0.518E-04] d Energy = 0.4923895E-02-0.498E-02
d Force =-0.1583688E-01[-0.159E-01,-0.158E-01] d Ewald = 0.1873003E+02-0.187E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0173: real time 0.0174
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0050: real time 0.0059
FEWALD: cpu time 0.0002: real time 0.0002
GENKIN: cpu time 0.0380: real time 0.0381
ORTHCH: cpu time 0.0638: real time 0.0641
LOOP+: cpu time 11.2087: real time 11.2632
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
POTLOK: cpu time 0.0151: real time 0.0154
SETDIJ: cpu time 0.0025: real time 0.0025
EDDAV: cpu time 0.9692: real time 0.9740
CHARGE: cpu time 0.0567: real time 0.0572
MIXING: cpu time 0.0006: real time 0.0007
LOOP: cpu time 1.0441: real time 1.0498
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4308159E-01 (-0.3378772E+00)
number of electron 84.0000004 magnetization
augmentation part 2.8066395 magnetization
free energy = -0.341123860074E+02 energy without entropy= -0.341123860074E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
POTLOK: cpu time 0.0155: real time 0.0158
SETDIJ: cpu time 0.0027: real time 0.0027
EDDAV: cpu time 1.7966: real time 1.8044
CHARGE: cpu time 0.0562: real time 0.0568
MIXING: cpu time 0.0006: real time 0.0006
LOOP: cpu time 1.8717: real time 1.8803
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.1848357E-01 (-0.1339209E-01)
number of electron 84.0000004 magnetization
augmentation part 2.8296969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
0.9754
free energy = -0.340939024325E+02 energy without entropy= -0.340939024325E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
POTLOK: cpu time 0.0147: real time 0.0149
SETDIJ: cpu time 0.0025: real time 0.0025
EDDAV: cpu time 1.7284: real time 1.7359
CHARGE: cpu time 0.0567: real time 0.0573
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.8031: real time 1.8114
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3542502E-02 (-0.1028198E-02)
number of electron 84.0000004 magnetization
augmentation part 2.8291427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
1.2362 1.4461
free energy = -0.340903599306E+02 energy without entropy= -0.340903599306E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
POTLOK: cpu time 0.0163: real time 0.0165
SETDIJ: cpu time 0.0027: real time 0.0027
EDDAV: cpu time 1.6227: real time 1.6301
CHARGE: cpu time 0.0558: real time 0.0564
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.6983: real time 1.7064
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.3549043E-03 (-0.1279435E-03)
number of electron 84.0000004 magnetization
augmentation part 2.8276410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7427
2.5902 1.0281 1.6099
free energy = -0.340900050264E+02 energy without entropy= -0.340900050264E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
POTLOK: cpu time 0.0149: real time 0.0151
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.5749: real time 1.5820
CHARGE: cpu time 0.0562: real time 0.0568
MIXING: cpu time 0.0008: real time 0.0008
LOOP: cpu time 1.6494: real time 1.6572
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.6230975E-05 (-0.1260732E-04)
number of electron 84.0000004 magnetization
augmentation part 2.8270211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
2.5206 1.5719 0.9000 1.0321
free energy = -0.340900112574E+02 energy without entropy= -0.340900112574E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
POTLOK: cpu time 0.1853: real time 0.1899
SETDIJ: cpu time 0.0027: real time 0.0027
EDDAV: cpu time 1.6129: real time 1.6196
LOOP: cpu time 1.8011: real time 1.8126
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.3857367E-06 (-0.1005746E-05)
number of electron 84.0000004 magnetization
augmentation part 2.8270211 magnetization
free energy = -0.340900108716E+02 energy without entropy= -0.340900108716E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -47.8482 2 -47.8482 3 -98.6181 4 -75.0829 5 -92.9280
6 -92.9280 7 -92.9280 8 -92.9280 9 -92.9280 10 -92.9280
E-fermi : 1.8099 XC(G=0): -8.8454 alpha+bet : -8.9736
val. band max: 1.5503526935 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.4646248110 @ k = 0.0000 0.0000 0.0000
fundamental gap: 0.9142721176
Fermi energy: 1.8098840430
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.1645 2.00000
2 -18.1421 2.00000
3 -13.0470 2.00000
4 -13.0470 2.00000
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6 -12.3672 2.00000
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8 -12.3672 2.00000
9 -12.0359 2.00000
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11 -12.0359 2.00000
12 -11.2122 2.00000
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16 -5.2154 2.00000
17 -5.0645 2.00000
18 -5.0645 2.00000
19 -5.0645 2.00000
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21 -2.1738 2.00000
22 -2.1738 2.00000
23 -2.1738 2.00000
24 -1.7210 2.00000
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26 -1.2575 2.00000
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29 -0.1272 2.00000
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31 -0.1272 2.00000
32 0.0196 2.00000
33 0.0196 2.00000
34 0.0196 2.00000
35 0.1848 2.00000
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38 0.5216 2.00000
39 0.5216 2.00000
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41 1.5504 2.00000
42 1.5504 2.00000
43 2.4646 0.00000
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61 11.8426 0.00000
62 11.8426 0.00000
63 12.1859 0.00000
64 12.1859 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -18.1626 2.00000
2 -18.1432 2.00000
3 -13.0512 2.00000
4 -13.0512 2.00000
5 -12.9132 2.00000
6 -12.4037 2.00000
7 -12.3584 2.00000
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14 -5.1923 2.00000
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22 -2.3012 2.00000
23 -2.3012 2.00000
24 -1.4973 2.00000
25 -1.4973 2.00000
26 -1.2951 2.00000
27 -1.2403 2.00000
28 -1.2403 2.00000
29 -0.2955 2.00000
30 -0.2955 2.00000
31 -0.2270 2.00000
32 -0.0907 2.00000
33 0.0798 2.00000
34 0.0798 2.00000
35 0.1249 2.00000
36 0.2156 2.00000
37 0.2156 2.00000
38 0.4298 2.00000
39 0.4298 2.00000
40 0.4759 2.00000
41 1.3878 2.00000
42 1.3878 2.00000
43 2.8532 0.00000
44 6.4660 0.00000
45 6.8254 0.00000
46 6.9074 0.00000
47 6.9074 0.00000
48 7.0884 0.00000
49 7.0884 0.00000
50 8.2482 0.00000
51 8.2898 0.00000
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53 8.4065 0.00000
54 8.5887 0.00000
55 9.4137 0.00000
56 9.4137 0.00000
57 9.7899 0.00000
58 9.9866 0.00000
59 9.9866 0.00000
60 11.3891 0.00000
61 11.7403 0.00000
62 11.7403 0.00000
63 12.0577 0.00000
64 12.0581 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -18.1577 2.00000
2 -18.1466 2.00000
3 -13.0594 2.00000
4 -13.0594 2.00000
5 -12.8594 2.00000
6 -12.4881 2.00000
7 -12.3408 2.00000
8 -12.3408 2.00000
9 -12.0358 2.00000
10 -12.0358 2.00000
11 -12.0356 2.00000
12 -11.2348 2.00000
13 -11.2348 2.00000
14 -5.1368 2.00000
15 -5.1368 2.00000
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18 -5.0394 2.00000
19 -4.9647 2.00000
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21 -2.7236 2.00000
22 -2.4461 2.00000
23 -2.4461 2.00000
24 -1.3461 2.00000
25 -1.2045 2.00000
26 -1.2045 2.00000
27 -1.0767 2.00000
28 -1.0767 2.00000
29 -0.7292 2.00000
30 -0.5217 2.00000
31 -0.5217 2.00000
32 0.0079 2.00000
33 0.0247 2.00000
34 0.0247 2.00000
35 0.0780 2.00000
36 0.1842 2.00000
37 0.1842 2.00000
38 0.3176 2.00000
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40 0.3588 2.00000
41 1.0960 2.00000
42 1.0960 2.00000
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45 7.3943 0.00000
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61 11.3487 0.00000
62 11.3487 0.00000
63 11.3690 0.00000
64 11.9213 0.00000
k-point 4 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.1518 2.00000
2 -18.1517 2.00000
3 -13.0634 2.00000
4 -13.0634 2.00000
5 -12.8211 2.00000
6 -12.5416 2.00000
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14 -5.0841 2.00000
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k-point 16 : -0.3333 0.5000 0.1667
band No. band energies occupation
1 -18.1530 2.00000
2 -18.1494 2.00000
3 -13.1148 2.00000
4 -13.0533 2.00000
5 -12.8045 2.00000
6 -12.4022 2.00000
7 -12.3795 2.00000
8 -12.3735 2.00000
9 -12.0356 2.00000
10 -12.0356 2.00000
11 -12.0355 2.00000
12 -11.3222 2.00000
13 -11.2234 2.00000
14 -5.0538 2.00000
15 -5.0489 2.00000
16 -5.0106 2.00000
17 -4.9944 2.00000
18 -4.9747 2.00000
19 -4.9478 2.00000
20 -4.2371 2.00000
21 -2.5897 2.00000
22 -2.1070 2.00000
23 -1.9982 2.00000
24 -1.7668 2.00000
25 -1.5301 2.00000
26 -1.3372 2.00000
27 -1.2401 2.00000
28 -1.0828 2.00000
29 -0.7257 2.00000
30 -0.4988 2.00000
31 -0.4520 2.00000
32 -0.4120 2.00000
33 -0.3380 2.00000
34 -0.2860 2.00000
35 -0.2756 2.00000
36 -0.0744 2.00000
37 0.1161 2.00000
38 0.4088 2.00000
39 0.4227 2.00000
40 0.4399 2.00000
41 0.4929 2.00000
42 1.2672 2.00000
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44 6.4501 0.00000
45 8.0468 0.00000
46 8.1526 0.00000
47 8.3565 0.00000
48 8.6196 0.00000
49 8.6223 0.00000
50 8.7414 0.00000
51 8.8591 0.00000
52 8.8679 0.00000
53 9.0903 0.00000
54 9.1989 0.00000
55 9.4396 0.00000
56 9.5810 0.00000
57 9.6231 0.00000
58 9.6893 0.00000
59 9.9601 0.00000
60 10.1540 0.00000
61 10.2224 0.00000
62 10.2934 0.00000
63 10.5739 0.00000
64 11.0069 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
17.085 -4.492 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.492 1.185 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 1.667 -0.000 -0.000 -1.932 0.000 0.000
0.000 -0.000 -0.000 1.667 -0.000 0.000 -1.932 0.000
0.000 -0.000 -0.000 -0.000 1.667 0.000 0.000 -1.932
-0.000 0.000 -1.932 0.000 0.000 2.170 -0.000 -0.000
-0.000 0.000 0.000 -1.932 0.000 -0.000 2.170 -0.000
-0.000 0.000 0.000 0.000 -1.932 -0.000 -0.000 2.170
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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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
2.279 0.561 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000
0.561 0.270 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 0.000 1.987 -0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 1.987 -0.000 0.000 -0.005 -0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 1.987 -0.000 -0.000 -0.005 -0.000 -0.000 -0.000 0.000 0.000
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-0.000 0.000 -0.000 0.000 -0.005 0.000 0.000 0.011 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.007 -0.000 0.000 -0.000 0.000
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0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.007 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0557: real time 0.0560
FORLOC: cpu time 0.0016: real time 0.0016
FORNL : cpu time 0.1318: real time 0.1322
STRESS: cpu time 1.3676: real time 1.3729
FORCOR: cpu time 0.0135: real time 0.0135
FORHAR: cpu time 0.0036: real time 0.0036
MIXING: cpu time 0.0005: real time 0.0005
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
--------------------------------------------------------------------------------------
Alpha Z 217.33665 217.33665 217.33665
Ewald -1533.77060 -1533.77060 -1533.77060 0.00000 0.00000 0.00000
Hartree 546.89900 546.89900 546.89900 0.00000 0.00000 0.00000
E(xc) -343.41335 -343.41335 -343.41335 0.00000 0.00000 0.00000
Local -699.59279 -699.59279 -699.59279 -0.00008 -0.00008 -0.00008
n-local 526.13449 527.13590 522.93556 1.37163 -1.21565 0.89827
augment 104.89069 104.89069 104.89069 0.00008 0.00008 0.00008
Kinetic 1184.35762 1187.30254 1175.09368 4.48123 -4.04908 2.98324
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.0028599 0.0028599 0.0028599 -0.0000000 -0.0000000 -0.0000000
in kB 0.0162750 0.0162750 0.0162750 -0.0000000 -0.0000000 -0.0000000
external PRESSURE = 0.0162750 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 281.54
direct lattice vectors reciprocal lattice vectors
0.000000000 5.201974787 5.201974787 -0.096117344 0.096117344 0.096117344
5.201974787 0.000000000 5.201974787 0.096117344 -0.096117344 0.096117344
5.201974787 5.201974787 -0.000000000 0.096117344 0.096117344 -0.096117344
length of vectors
7.356703295 7.356703295 7.356703295 0.166480123 0.166480123 0.166480123
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.940E-08 -.940E-08 0.824E-08 -.161E-13 -.311E-14 -.899E-14 0.651E-18 0.130E-17 0.190E-18 -.106E-07 -.106E-07 -.106E-07
0.940E-08 0.941E-08 -.823E-08 0.907E-14 -.178E-14 0.689E-14 -.651E-18 -.976E-18 -.133E-17 0.106E-07 0.106E-07 0.106E-07
0.628E-11 0.895E-11 0.818E-11 0.564E-13 -.114E-12 -.171E-12 0.194E-25 -.646E-26 -.269E-28 0.624E-12 -.116E-11 -.637E-12
0.394E-11 0.375E-11 0.216E-11 -.134E-13 -.142E-13 -.422E-13 0.000E+00 -.103E-24 -.832E-28 0.385E-12 -.708E-12 -.107E-11
-.654E+02 -.151E-06 -.283E-06 0.661E+02 -.888E-14 0.229E-14 -.543E+00 0.217E-17 -.521E-17 -.287E-02 0.135E-07 0.135E-07
0.654E+02 0.151E-06 0.283E-06 -.661E+02 0.444E-14 -.286E-14 0.543E+00 0.867E-18 0.781E-17 0.287E-02 -.135E-07 -.135E-07
-.187E-06 -.187E-06 -.654E+02 -.634E-14 0.444E-14 0.661E+02 0.434E-18 0.694E-17 -.543E+00 0.135E-07 0.135E-07 -.287E-02
0.187E-06 0.187E-06 0.654E+02 0.684E-14 -.266E-14 -.661E+02 0.217E-17 -.477E-17 0.543E+00 -.135E-07 -.135E-07 0.287E-02
-.151E-06 -.654E+02 -.283E-06 -.562E-14 0.661E+02 0.277E-14 0.434E-17 -.543E+00 -.867E-17 0.135E-07 -.287E-02 0.135E-07
0.151E-06 0.654E+02 0.283E-06 0.488E-14 -.661E+02 0.437E-14 -.867E-18 0.543E+00 0.520E-17 -.135E-07 0.287E-02 -.135E-07
-----------------------------------------------------------------------------------------------
-.241E-10 -.151E-10 0.140E-10 -.144E-13 0.000E+00 0.714E-14 0.607E-17 0.000E+00 -.347E-17 0.160E-11 -.133E-11 -.158E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.60099 2.60099 2.60099 0.000000 0.000000 -0.000000
7.80296 7.80296 7.80296 0.000000 0.000000 0.000000
5.20197 5.20197 10.40395 0.000000 0.000000 0.000000
5.20197 5.20197 5.20197 0.000000 -0.000000 -0.000000
2.51811 5.20197 5.20197 0.171776 0.000000 -0.000000
7.88584 5.20197 5.20197 -0.171776 0.000000 0.000000
5.20197 5.20197 2.51811 0.000000 0.000000 0.171776
5.20197 5.20197 7.88584 0.000000 0.000000 -0.171776
5.20197 2.51811 5.20197 0.000000 0.171776 -0.000000
5.20197 7.88584 5.20197 0.000000 -0.171776 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -34.0900108716 eV
energy without entropy= -34.0900108716 energy(sigma->0) = -34.09001087
d Force = 0.2065089E-01[ 0.152E-01, 0.261E-01] d Energy = 0.2070163E-01-0.507E-04
d Force = 0.6181873E+01[ 0.585E+01, 0.651E+01] d Ewald = 0.1611936E+02-0.994E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0174: real time 0.0175
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020702 1 .order -0.020842 -0.026466 -0.015218
(g-gl).g = 0.227E-01 g.g = 0.252E-01 gl.gl = 0.243E+00
g(Force) = 0.252E-01 g(Stress)= 0.334E-04 ortho = 0.253E-02
gamma = 0.09326
trial = 1.04055
opt step = 2.80463 (harmonic = 2.44852) maximal distance =0.03984741
next E = -34.102227 (d E = -0.03292)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0050: real time 0.0058
FEWALD: cpu time 0.0002: real time 0.0002
GENKIN: cpu time 0.0383: real time 0.0384
ORTHCH: cpu time 0.0633: real time 0.0635
LOOP+: cpu time 11.6199: real time 11.6782
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
POTLOK: cpu time 0.0152: real time 0.0155
SETDIJ: cpu time 0.0024: real time 0.0025
EDDAV: cpu time 0.9648: real time 0.9695
CHARGE: cpu time 0.0562: real time 0.0568
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.0394: real time 1.0449
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.7425741E-01 (-0.9730729E+00)
number of electron 84.0000001 magnetization
augmentation part 2.7796492 magnetization
free energy = -0.341642686637E+02 energy without entropy= -0.341642686637E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
POTLOK: cpu time 0.0148: real time 0.0150
SETDIJ: cpu time 0.0027: real time 0.0027
EDDAV: cpu time 1.8017: real time 1.8094
CHARGE: cpu time 0.0558: real time 0.0563
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.8757: real time 1.8841
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.5397610E-01 (-0.3920348E-01)
number of electron 84.0000001 magnetization
augmentation part 2.8215612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9786
0.9786
free energy = -0.341102925677E+02 energy without entropy= -0.341102925677E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
POTLOK: cpu time 0.0150: real time 0.0152
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.7380: real time 1.7453
CHARGE: cpu time 0.0563: real time 0.0569
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.8126: real time 1.8207
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1019770E-01 (-0.2945942E-02)
number of electron 84.0000001 magnetization
augmentation part 2.8196891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
1.1905 1.5289
free energy = -0.341000948668E+02 energy without entropy= -0.341000948668E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
POTLOK: cpu time 0.0148: real time 0.0151
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.6193: real time 1.6262
CHARGE: cpu time 0.0557: real time 0.0562
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.6932: real time 1.7009
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.1085999E-02 (-0.3966868E-03)
number of electron 84.0000001 magnetization
augmentation part 2.8175132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7705
2.6934 1.0162 1.6019
free energy = -0.340990088678E+02 energy without entropy= -0.340990088678E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
POTLOK: cpu time 0.0153: real time 0.0155
SETDIJ: cpu time 0.0027: real time 0.0027
EDDAV: cpu time 1.5686: real time 1.5753
CHARGE: cpu time 0.0567: real time 0.0572
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.6440: real time 1.6514
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.1539844E-04 (-0.3720409E-04)
number of electron 84.0000001 magnetization
augmentation part 2.8162089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
2.5291 1.5730 0.8775 1.0374
free energy = -0.340989934694E+02 energy without entropy= -0.340989934694E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
POTLOK: cpu time 0.0154: real time 0.0156
SETDIJ: cpu time 0.0027: real time 0.0027
EDDAV: cpu time 1.9864: real time 1.9947
LOOP: cpu time 2.0047: real time 2.0134
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.2297750E-05 (-0.3069976E-05)
number of electron 84.0000001 magnetization
augmentation part 2.8162089 magnetization
free energy = -0.340989911717E+02 energy without entropy= -0.340989911717E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -47.7437 2 -47.7437 3 -98.5660 4 -75.0282 5 -92.8585
6 -92.8585 7 -92.8585 8 -92.8585 9 -92.8585 10 -92.8585
E-fermi : 2.0028 XC(G=0): -8.9021 alpha+bet : -9.0731
val. band max: 1.7155268202 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.4722928828 @ k = 0.0000 0.0000 0.0000
fundamental gap: 0.7567660626
Fermi energy: 2.0028160036
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.0632 2.00000
2 -18.0393 2.00000
3 -12.9474 2.00000
4 -12.9474 2.00000
5 -12.8554 2.00000
6 -12.2943 2.00000
7 -12.2943 2.00000
8 -12.2943 2.00000
9 -11.9753 2.00000
10 -11.9753 2.00000
11 -11.9753 2.00000
12 -11.1802 2.00000
13 -11.1802 2.00000
14 -5.1310 2.00000
15 -5.1310 2.00000
16 -5.1310 2.00000
17 -4.9728 2.00000
18 -4.9728 2.00000
19 -4.9728 2.00000
20 -4.6393 2.00000
21 -2.0999 2.00000
22 -2.0999 2.00000
23 -2.0999 2.00000
24 -1.7410 2.00000
25 -1.7410 2.00000
26 -1.2299 2.00000
27 -1.2299 2.00000
28 -1.2299 2.00000
29 -0.0545 2.00000
30 -0.0545 2.00000
31 -0.0545 2.00000
32 0.1296 2.00000
33 0.1296 2.00000
34 0.1296 2.00000
35 0.2706 2.00000
36 0.2706 2.00000
37 0.2706 2.00000
38 0.5997 2.00000
39 0.5997 2.00000
40 0.5997 2.00000
41 1.7155 2.00000
42 1.7155 2.00000
43 2.4723 0.00000
44 6.6357 0.00000
45 6.6357 0.00000
46 6.6357 0.00000
47 6.6799 0.00000
48 6.9598 0.00000
49 6.9598 0.00000
50 8.2084 0.00000
51 8.2084 0.00000
52 8.2084 0.00000
53 8.3718 0.00000
54 9.2128 0.00000
55 9.3753 0.00000
56 9.3753 0.00000
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58 10.2300 0.00000
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60 12.0150 0.00000
61 12.0150 0.00000
62 12.0150 0.00000
63 12.2681 0.00000
64 12.2681 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -18.0612 2.00000
2 -18.0405 2.00000
3 -12.9521 2.00000
4 -12.9521 2.00000
5 -12.8324 2.00000
6 -12.3339 2.00000
7 -12.2847 2.00000
8 -12.2847 2.00000
9 -11.9752 2.00000
10 -11.9752 2.00000
11 -11.9751 2.00000
12 -11.1881 2.00000
13 -11.1881 2.00000
14 -5.1066 2.00000
15 -5.1066 2.00000
16 -5.0727 2.00000
17 -4.9670 2.00000
18 -4.9670 2.00000
19 -4.9363 2.00000
20 -4.5306 2.00000
21 -2.2838 2.00000
22 -2.2567 2.00000
23 -2.2567 2.00000
24 -1.4878 2.00000
25 -1.4878 2.00000
26 -1.2701 2.00000
27 -1.2156 2.00000
28 -1.2156 2.00000
29 -0.2132 2.00000
30 -0.2132 2.00000
31 -0.1394 2.00000
32 -0.0167 2.00000
33 0.1749 2.00000
34 0.1749 2.00000
35 0.2210 2.00000
36 0.3084 2.00000
37 0.3084 2.00000
38 0.5033 2.00000
39 0.5033 2.00000
40 0.5523 2.00000
41 1.5481 2.00000
42 1.5481 2.00000
43 2.8660 0.00000
44 6.5410 0.00000
45 6.9434 0.00000
46 6.9728 0.00000
47 6.9728 0.00000
48 7.1624 0.00000
49 7.1624 0.00000
50 8.3462 0.00000
51 8.3698 0.00000
52 8.3698 0.00000
53 8.5079 0.00000
54 8.7263 0.00000
55 9.4881 0.00000
56 9.4881 0.00000
57 9.9326 0.00000
58 10.0959 0.00000
59 10.0959 0.00000
60 11.5470 0.00000
61 11.8788 0.00000
62 11.8788 0.00000
63 12.1474 0.00000
64 12.1474 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -18.0559 2.00000
2 -18.0440 2.00000
3 -12.9611 2.00000
4 -12.9611 2.00000
5 -12.7715 2.00000
6 -12.4275 2.00000
7 -12.2654 2.00000
8 -12.2654 2.00000
9 -11.9751 2.00000
10 -11.9751 2.00000
11 -11.9749 2.00000
12 -11.2042 2.00000
13 -11.2042 2.00000
14 -5.0480 2.00000
15 -5.0480 2.00000
16 -4.9641 2.00000
17 -4.9641 2.00000
18 -4.9442 2.00000
19 -4.8651 2.00000
20 -4.2616 2.00000
21 -2.6811 2.00000
22 -2.4178 2.00000
23 -2.4178 2.00000
24 -1.3303 2.00000
25 -1.1897 2.00000
26 -1.1897 2.00000
27 -1.0512 2.00000
28 -1.0512 2.00000
29 -0.6559 2.00000
30 -0.4341 2.00000
31 -0.4341 2.00000
32 0.0871 2.00000
33 0.1139 2.00000
34 0.1139 2.00000
35 0.1737 2.00000
36 0.2778 2.00000
37 0.2778 2.00000
38 0.3894 2.00000
39 0.3894 2.00000
40 0.4293 2.00000
41 1.2498 2.00000
42 1.2498 2.00000
43 3.6775 0.00000
44 6.0521 0.00000
45 7.5200 0.00000
46 7.6428 0.00000
47 7.6428 0.00000
48 7.7445 0.00000
49 7.7445 0.00000
50 8.1967 0.00000
51 8.7928 0.00000
52 8.7928 0.00000
53 8.9517 0.00000
54 9.2914 0.00000
55 9.3332 0.00000
56 9.3332 0.00000
57 10.0745 0.00000
58 10.0745 0.00000
59 10.2665 0.00000
60 10.7267 0.00000
61 11.4554 0.00000
62 11.5376 0.00000
63 11.5376 0.00000
64 12.0259 0.00000
k-point 4 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.0496 2.00000
2 -18.0495 2.00000
3 -12.9655 2.00000
4 -12.9655 2.00000
5 -12.7243 2.00000
6 -12.4909 2.00000
7 -12.2557 2.00000
8 -12.2557 2.00000
9 -11.9751 2.00000
10 -11.9751 2.00000
11 -11.9748 2.00000
12 -11.2123 2.00000
13 -11.2123 2.00000
14 -4.9938 2.00000
15 -4.9938 2.00000
16 -4.9873 2.00000
17 -4.9873 2.00000
18 -4.8541 2.00000
19 -4.8487 2.00000
20 -4.0761 2.00000
21 -2.9212 2.00000
22 -2.4750 2.00000
23 -2.4750 2.00000
24 -1.3238 2.00000
25 -1.1620 2.00000
26 -1.1620 2.00000
27 -0.9342 2.00000
28 -0.7758 2.00000
29 -0.7758 2.00000
30 -0.5035 2.00000
31 -0.5035 2.00000
32 -0.1346 2.00000
33 -0.1346 2.00000
34 0.1550 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
17.040 -4.480 0.000 0.000 0.000 -0.000 -0.000 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0566: real time 0.0569
FORLOC: cpu time 0.0016: real time 0.0016
FORNL : cpu time 0.1329: real time 0.1333
STRESS: cpu time 1.3674: real time 1.3728
FORCOR: cpu time 0.0136: real time 0.0136
FORHAR: cpu time 0.0035: real time 0.0036
MIXING: cpu time 0.0005: real time 0.0005
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
--------------------------------------------------------------------------------------
Alpha Z 219.74666 219.74666 219.74666
Ewald -1542.41737 -1542.41737 -1542.41737 -0.00000 -0.00000 -0.00000
Hartree 541.08349 541.08349 541.08349 0.00000 0.00000 0.00000
E(xc) -343.46237 -343.46237 -343.46237 0.00000 0.00000 0.00000
Local -687.77330 -687.77330 -687.77330 -0.00007 -0.00007 -0.00007
n-local 526.64102 527.68543 523.33273 1.41954 -1.25061 0.92407
augment 104.81863 104.81863 104.81863 0.00007 0.00007 0.00007
Kinetic 1184.47013 1187.59888 1174.78478 4.60813 -4.15299 3.06028
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.1667313 0.1667313 0.1667313 -0.0000000 0.0000000 -0.0000000
in kB 0.9593614 0.9593614 0.9593614 -0.0000000 0.0000000 -0.0000000
external PRESSURE = 0.9593614 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 278.45
direct lattice vectors reciprocal lattice vectors
0.000000000 5.182887804 5.182887804 -0.096471315 0.096471315 0.096471315
5.182887804 0.000000000 5.182887804 0.096471315 -0.096471315 0.096471315
5.182887804 5.182887804 -0.000000000 0.096471315 0.096471315 -0.096471315
length of vectors
7.329710225 7.329710225 7.329710225 0.167093218 0.167093218 0.167093218
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.834E-08 0.835E-08 0.357E-07 -.521E-14 -.966E-14 -.247E-14 0.542E-18 0.325E-18 0.408E-18 -.167E-07 -.167E-07 -.167E-07
-.835E-08 -.834E-08 -.357E-07 0.858E-14 0.466E-14 0.117E-14 -.976E-18 -.759E-18 -.191E-18 0.167E-07 0.167E-07 0.167E-07
-.354E-13 -.330E-13 -.235E-13 0.293E-13 -.284E-13 -.280E-13 0.000E+00 0.207E-24 0.412E-24 -.267E-12 0.559E-12 -.760E-13
0.388E-11 0.376E-11 0.222E-11 -.775E-15 0.000E+00 0.291E-13 0.000E+00 -.517E-25 -.782E-27 -.609E-13 -.224E-12 0.385E-12
-.528E+02 -.152E-06 -.235E-06 0.535E+02 0.533E-14 0.930E-14 -.678E+00 -.217E-18 0.260E-17 -.460E-02 -.136E-07 -.136E-07
0.528E+02 0.152E-06 0.235E-06 -.535E+02 -.888E-14 -.825E-14 0.678E+00 0.260E-17 0.868E-17 0.460E-02 0.136E-07 0.136E-07
-.151E-06 -.151E-06 -.528E+02 -.186E-14 0.844E-14 0.535E+02 -.867E-18 0.173E-17 -.678E+00 -.136E-07 -.136E-07 -.460E-02
0.151E-06 0.151E-06 0.528E+02 -.744E-15 -.888E-15 -.535E+02 -.260E-17 0.000E+00 0.678E+00 0.136E-07 0.136E-07 0.460E-02
-.152E-06 -.528E+02 -.235E-06 0.457E-14 0.535E+02 0.752E-15 0.607E-17 -.678E+00 0.175E-17 -.136E-07 -.460E-02 -.136E-07
0.152E-06 0.528E+02 0.235E-06 -.366E-14 -.535E+02 -.648E-15 -.434E-17 0.678E+00 0.172E-17 0.136E-07 0.460E-02 0.136E-07
-----------------------------------------------------------------------------------------------
-.231E-10 -.184E-10 -.869E-12 -.170E-14 0.000E+00 0.104E-15 -.173E-17 0.111E-15 0.347E-17 -.442E-12 0.346E-12 0.248E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59144 2.59144 2.59144 -0.000000 -0.000000 -0.000000
7.77433 7.77433 7.77433 0.000000 0.000000 0.000000
0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000
5.18289 5.18289 5.18289 0.000000 0.000000 -0.000000
2.53384 5.18289 5.18289 -0.039317 0.000000 0.000000
7.83194 5.18289 5.18289 0.039317 0.000000 -0.000000
5.18289 5.18289 2.53384 0.000000 0.000000 -0.039317
5.18289 5.18289 7.83194 0.000000 0.000000 0.039317
5.18289 2.53384 5.18289 0.000000 -0.039317 0.000000
5.18289 7.83194 5.18289 0.000000 0.039317 -0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -34.0989911717 eV
energy without entropy= -34.0989911717 energy(sigma->0) = -34.09899117
d Force = 0.9923158E-02[-0.589E-02, 0.257E-01] d Energy = 0.8980300E-02 0.943E-03
d Force = 0.8959358E+01[ 0.801E+01, 0.991E+01] d Ewald = 0.2594029E+02-0.170E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0173: real time 0.0173
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0050: real time 0.0059
FEWALD: cpu time 0.0002: real time 0.0002
GENKIN: cpu time 0.0383: real time 0.0384
ORTHCH: cpu time 0.0635: real time 0.0638
LOOP+: cpu time 11.8240: real time 11.8782
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
POTLOK: cpu time 0.0146: real time 0.0149
SETDIJ: cpu time 0.0025: real time 0.0025
EDDAV: cpu time 0.9698: real time 0.9744
CHARGE: cpu time 0.0559: real time 0.0565
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.0435: real time 1.0490
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4321896E-02 (-0.5170304E-01)
number of electron 84.0000003 magnetization
augmentation part 2.8277179 magnetization
free energy = -0.341033153655E+02 energy without entropy= -0.341033153655E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
POTLOK: cpu time 0.0149: real time 0.0151
SETDIJ: cpu time 0.0027: real time 0.0027
EDDAV: cpu time 1.7157: real time 1.7230
CHARGE: cpu time 0.0561: real time 0.0566
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.7900: real time 1.7981
eigenvalue-minimisations : 3200
total energy-change (2. order) : 0.2760870E-02 (-0.2059935E-02)
number of electron 84.0000003 magnetization
augmentation part 2.8180524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9613
0.9613
free energy = -0.341005544959E+02 energy without entropy= -0.341005544959E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
POTLOK: cpu time 0.0148: real time 0.0150
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.7759: real time 1.7835
CHARGE: cpu time 0.0557: real time 0.0562
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.8496: real time 1.8579
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.5558962E-03 (-0.1550713E-03)
number of electron 84.0000003 magnetization
augmentation part 2.8183002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
1.1946 1.5593
free energy = -0.340999985997E+02 energy without entropy= -0.340999985997E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
POTLOK: cpu time 0.0149: real time 0.0151
SETDIJ: cpu time 0.0026: real time 0.0026
EDDAV: cpu time 1.6673: real time 1.6744
CHARGE: cpu time 0.0561: real time 0.0567
MIXING: cpu time 0.0008: real time 0.0008
LOOP: cpu time 1.7418: real time 1.7497
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.7529381E-04 (-0.2252242E-04)
number of electron 84.0000003 magnetization
augmentation part 2.8188979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7691
2.6476 1.0297 1.6300
free energy = -0.340999233059E+02 energy without entropy= -0.340999233059E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
POTLOK: cpu time 0.0148: real time 0.0151
SETDIJ: cpu time 0.0027: real time 0.0027
EDDAV: cpu time 1.5281: real time 1.5347
CHARGE: cpu time 0.0557: real time 0.0562
MIXING: cpu time 0.0007: real time 0.0007
LOOP: cpu time 1.6020: real time 1.6094
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.1427172E-04 (-0.1952566E-05)
number of electron 84.0000003 magnetization
augmentation part 2.8191198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.5461 1.5809 0.8951 1.0345
free energy = -0.340999090342E+02 energy without entropy= -0.340999090342E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
POTLOK: cpu time 0.0155: real time 0.0157
SETDIJ: cpu time 0.0025: real time 0.0025
EDDAV: cpu time 1.4468: real time 1.4528
LOOP: cpu time 1.4650: real time 1.4715
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.1078570E-07 (-0.1729093E-06)
number of electron 84.0000003 magnetization
augmentation part 2.8191198 magnetization
free energy = -0.340999090450E+02 energy without entropy= -0.340999090450E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -47.7654 2 -47.7654 3 -98.5802 4 -75.0410 5 -92.8758
6 -92.8758 7 -92.8758 8 -92.8758 9 -92.8758 10 -92.8758
E-fermi : 1.9822 XC(G=0): -8.8895 alpha+bet : -9.0500
val. band max: 1.6760475295 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.4700111135 @ k = 0.0000 0.0000 0.0000
fundamental gap: 0.7939635840
Fermi energy: 1.9822387677
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.0619 2.00000
3 -12.9719 2.00000
4 -12.9719 2.00000
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8 -12.3120 2.00000
9 -11.9916 2.00000
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24 -1.7366 2.00000
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k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -18.0835 2.00000
2 -18.0631 2.00000
3 -12.9765 2.00000
4 -12.9765 2.00000
5 -12.8516 2.00000
6 -12.3509 2.00000
7 -12.3025 2.00000
8 -12.3025 2.00000
9 -11.9916 2.00000
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12 -11.1970 2.00000
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22 -2.2671 2.00000
23 -2.2671 2.00000
24 -1.4908 2.00000
25 -1.4908 2.00000
26 -1.2758 2.00000
27 -1.2212 2.00000
28 -1.2212 2.00000
29 -0.2329 2.00000
30 -0.2329 2.00000
31 -0.1603 2.00000
32 -0.0346 2.00000
33 0.1522 2.00000
34 0.1522 2.00000
35 0.1980 2.00000
36 0.2861 2.00000
37 0.2861 2.00000
38 0.4853 2.00000
39 0.4853 2.00000
40 0.5336 2.00000
41 1.5098 2.00000
42 1.5098 2.00000
43 2.8626 0.00000
44 6.5231 0.00000
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46 6.9573 0.00000
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48 7.1446 0.00000
49 7.1446 0.00000
50 8.3238 0.00000
51 8.3511 0.00000
52 8.3511 0.00000
53 8.4841 0.00000
54 8.6934 0.00000
55 9.4706 0.00000
56 9.4706 0.00000
57 9.8973 0.00000
58 10.0708 0.00000
59 10.0708 0.00000
60 11.5118 0.00000
61 11.8472 0.00000
62 11.8472 0.00000
63 12.1270 0.00000
64 12.1270 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -18.0783 2.00000
2 -18.0666 2.00000
3 -12.9853 2.00000
4 -12.9853 2.00000
5 -12.7924 2.00000
6 -12.4423 2.00000
7 -12.2836 2.00000
8 -12.2836 2.00000
9 -11.9915 2.00000
10 -11.9915 2.00000
11 -11.9912 2.00000
12 -11.2129 2.00000
13 -11.2129 2.00000
14 -5.0676 2.00000
15 -5.0676 2.00000
16 -4.9846 2.00000
17 -4.9846 2.00000
18 -4.9652 2.00000
19 -4.8871 2.00000
20 -4.2792 2.00000
21 -2.6916 2.00000
22 -2.4244 2.00000
23 -2.4244 2.00000
24 -1.3339 2.00000
25 -1.1931 2.00000
26 -1.1931 2.00000
27 -1.0576 2.00000
28 -1.0576 2.00000
29 -0.6737 2.00000
30 -0.4552 2.00000
31 -0.4552 2.00000
32 0.0681 2.00000
33 0.0923 2.00000
34 0.0923 2.00000
35 0.1510 2.00000
36 0.2557 2.00000
37 0.2557 2.00000
38 0.3717 2.00000
39 0.3717 2.00000
40 0.4120 2.00000
41 1.2130 2.00000
42 1.2130 2.00000
43 3.6767 0.00000
44 6.0213 0.00000
45 7.4904 0.00000
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48 7.7285 0.00000
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62 11.4929 0.00000
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64 12.0014 0.00000
k-point 4 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.0721 2.00000
2 -18.0720 2.00000
3 -12.9896 2.00000
4 -12.9896 2.00000
5 -12.7474 2.00000
6 -12.5032 2.00000
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22 -2.4806 2.00000
23 -2.4806 2.00000
24 -1.3240 2.00000
25 -1.1636 2.00000
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27 -0.9531 2.00000
28 -0.7833 2.00000
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31 -0.5228 2.00000
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49 8.1488 0.00000
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51 8.9309 0.00000
52 8.9309 0.00000
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55 9.5323 0.00000
56 9.7143 0.00000
57 10.0442 0.00000
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61 11.0529 0.00000
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63 11.1705 0.00000
64 11.4622 0.00000
k-point 5 : 0.1667 0.1667 0.0000
band No. band energies occupation
1 -18.0829 2.00000
2 -18.0634 2.00000
3 -12.9900 2.00000
4 -12.9713 2.00000
5 -12.8411 2.00000
6 -12.3255 2.00000
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55 9.5120 0.00000
56 9.6823 0.00000
57 9.7194 0.00000
58 9.7938 0.00000
59 10.0512 0.00000
60 10.1940 0.00000
61 10.3265 0.00000
62 10.3878 0.00000
63 10.6719 0.00000
64 11.0851 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
17.049 -4.482 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.482 1.182 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 1.652 -0.000 -0.000 -1.911 0.000 0.000
0.000 -0.000 -0.000 1.652 -0.000 0.000 -1.911 0.000
0.000 -0.000 -0.000 -0.000 1.652 0.000 0.000 -1.911
-0.000 0.000 -1.911 0.000 0.000 2.140 -0.000 -0.000
-0.000 0.000 0.000 -1.911 0.000 -0.000 2.140 -0.000
-0.000 0.000 0.000 0.000 -1.911 -0.000 -0.000 2.140
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 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
2.279 0.559 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
0.559 0.273 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 1.987 -0.000 0.000 -0.005 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 1.987 -0.000 -0.000 -0.005 0.000 -0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 1.987 -0.000 -0.000 -0.005 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.005 0.000 -0.000 0.011 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.005 -0.000 0.000 0.011 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.005 -0.000 0.000 0.011 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.007 0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.007 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.005 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.007 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0558: real time 0.0560
FORLOC: cpu time 0.0016: real time 0.0016
FORNL : cpu time 0.1322: real time 0.1326
STRESS: cpu time 1.3713: real time 1.3763
FORCOR: cpu time 0.0135: real time 0.0136
FORHAR: cpu time 0.0035: real time 0.0035
MIXING: cpu time 0.0006: real time 0.0006
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
--------------------------------------------------------------------------------------
Alpha Z 219.18715 219.18715 219.18715
Ewald -1540.47149 -1540.47149 -1540.47149 0.00000 -0.00000 -0.00000
Hartree 542.38221 542.38221 542.38221 0.00000 0.00000 0.00000
E(xc) -343.44722 -343.44722 -343.44722 0.00000 0.00000 0.00000
Local -690.40319 -690.40319 -690.40319 -0.00007 -0.00007 -0.00007
n-local 526.52947 527.56358 523.24698 1.40832 -1.24254 0.91808
augment 104.83318 104.83318 104.83318 0.00008 0.00008 0.00008
Kinetic 1184.43803 1187.52263 1174.85347 4.57861 -4.12901 3.04250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.1320144 0.1320144 0.1320144 0.0000000 0.0000000 -0.0000000
in kB 0.7576686 0.7576686 0.7576686 0.0000000 0.0000000 -0.0000000
external PRESSURE = 0.7576686 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 279.16
direct lattice vectors reciprocal lattice vectors
0.000000000 5.187294125 5.187294125 -0.096389368 0.096389368 0.096389368
5.187294125 0.000000000 5.187294125 0.096389368 -0.096389368 0.096389368
5.187294125 5.187294125 -0.000000000 0.096389368 0.096389368 -0.096389368
length of vectors
7.335941703 7.335941703 7.335941703 0.166951282 0.166951282 0.166951282
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.420E-08 0.420E-08 0.304E-07 -.204E-14 -.666E-14 -.129E-13 0.434E-18 0.434E-18 0.823E-19 0.250E-08 0.250E-08 0.250E-08
-.420E-08 -.420E-08 -.304E-07 -.429E-14 0.411E-14 -.362E-14 -.119E-17 -.217E-18 -.408E-18 -.250E-08 -.250E-08 -.250E-08
-.460E-13 -.138E-13 -.222E-13 0.295E-13 -.284E-13 -.280E-13 0.969E-26 0.226E-25 -.330E-28 -.458E-12 -.223E-12 -.314E-12
0.389E-11 0.375E-11 0.220E-11 -.284E-13 0.142E-13 0.144E-13 0.000E+00 0.000E+00 0.276E-27 -.374E-12 0.276E-13 -.187E-14
-.558E+02 -.284E-06 -.399E-06 0.564E+02 -.622E-14 0.673E-14 -.646E+00 -.260E-17 -.260E-17 0.123E-02 -.140E-07 -.140E-07
0.558E+02 0.284E-06 0.399E-06 -.564E+02 0.844E-14 -.277E-14 0.646E+00 -.260E-17 0.347E-17 -.123E-02 0.140E-07 0.140E-07
-.287E-06 -.287E-06 -.558E+02 0.663E-14 -.120E-13 0.564E+02 -.347E-17 -.130E-16 -.646E+00 -.140E-07 -.140E-07 0.123E-02
0.287E-06 0.287E-06 0.558E+02 -.667E-14 0.111E-13 -.564E+02 -.347E-17 -.434E-17 0.646E+00 0.140E-07 0.140E-07 -.123E-02
-.284E-06 -.558E+02 -.399E-06 -.514E-14 0.564E+02 0.735E-15 0.000E+00 -.646E+00 -.173E-17 -.140E-07 0.123E-02 -.140E-07
0.284E-06 0.558E+02 0.399E-06 0.560E-14 -.564E+02 -.316E-14 0.520E-17 0.646E+00 -.122E-16 0.140E-07 -.123E-02 0.140E-07
-----------------------------------------------------------------------------------------------
0.106E-10 0.485E-11 0.181E-11 0.409E-15 0.711E-14 0.260E-13 -.173E-17 0.000E+00 -.139E-16 -.983E-12 -.446E-12 -.309E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59365 2.59365 2.59365 -0.000000 -0.000000 -0.000000
7.78094 7.78094 7.78094 0.000000 0.000000 0.000000
0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000
5.18729 5.18729 5.18729 0.000000 -0.000000 -0.000000
2.53020 5.18729 5.18729 0.009289 0.000000 -0.000000
7.84439 5.18729 5.18729 -0.009289 0.000000 0.000000
5.18729 5.18729 2.53020 0.000000 0.000000 0.009289
5.18729 5.18729 7.84439 0.000000 0.000000 -0.009289
5.18729 2.53020 5.18729 0.000000 0.009289 -0.000000
5.18729 7.84439 5.18729 0.000000 -0.009289 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -34.0999090450 eV
energy without entropy= -34.0999090450 energy(sigma->0) = -34.09990904
d Force = 0.5216801E-03[-0.323E-03, 0.137E-02] d Energy = 0.9178733E-03-0.396E-03
d Force =-0.1908614E+01[-0.196E+01,-0.186E+01] d Ewald =-0.5837616E+01 0.393E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0172: real time 0.0173
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
LOOP+: cpu time 11.0929: real time 11.1438
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 38.9 %
volume of typ 2: 4.5 %
volume of typ 3: 3.6 %
volume of typ 4: 8.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.999 5.859 0.248 8.106
2 1.999 5.859 0.248 8.106
3 0.639 0.553 9.922 11.115
4 0.169 0.136 9.068 9.373
5 1.323 2.817 0.009 4.150
6 1.323 2.817 0.009 4.150
7 1.324 2.794 0.009 4.126
8 1.324 2.794 0.009 4.126
9 1.323 2.827 0.009 4.159
10 1.323 2.827 0.009 4.159
--------------------------------------------------
tot 12.75 29.28 19.54 61.57
total amount of memory used by VASP MPI-rank0 115867. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 73207. kBytes
fftplans : 1568. kBytes
grid : 8906. kBytes
one-center: 155. kBytes
wavefun : 2031. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 86.045
User time (sec): 85.451
System time (sec): 0.594
Elapsed time (sec): 86.930
Maximum memory used (kb): 632420.
Average memory used (kb): N/A
Minor page faults: 182350
Major page faults: 257
Voluntary context switches: 2220