vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.12.30 23:58:36
running on 60 total cores
distrk: each k-point on 60 cores, 1 groups
distr: one band on NCORE= 6 cores, 10 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 10
SYSTEM = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1078250_symmetrized.cif (VASP)
PREC = Normal
ENCUT = 249.844
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Damped
TIME = 0.4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 2
INIWAV = 1
ISTART = 0
NBANDS = 100
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.34 1.46 1.14
NPAR = 60
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE Br 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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 Bi_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 Br 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
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
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0168 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 2 EATOM=-1037.2675
kinetic energy error for atom= 0.0689 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 3 EATOM=-1959.2045
kinetic energy error for atom= 0.0636 (will be added to EATOM!!)
PAW_PBE Br 06Sep2000 :
energy of atom 4 EATOM= -368.4488
kinetic energy error for atom= 0.0110 (will be added to EATOM!!)
POSCAR: (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.250 0.250 0.250- 5 3.95 7 3.95 9 3.95 6 3.95 7 3.95 10 3.95 6 3.95 8 3.95
9 3.95 5 3.95 8 3.95 10 3.95 2 5.58 2 5.58 2 5.58 2 5.58
2 0.750 0.750 0.750- 6 3.95 7 3.95 9 3.95 5 3.95 7 3.95 10 3.95 5 3.95 8 3.95
9 3.95 6 3.95 8 3.95 10 3.95 1 5.58 1 5.58 1 5.58 1 5.58
3 0.500 0.500 0.500- 5 2.74 6 2.74 7 2.74 8 2.74 9 2.74 10 2.74
4 0.000 0.000 0.000- 5 2.84 6 2.84 7 2.84 8 2.84 9 2.84 10 2.84
5 0.746 0.254 0.254- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
6 0.254 0.746 0.746- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
7 0.254 0.254 0.746- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
8 0.746 0.746 0.254- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
9 0.254 0.746 0.254- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
10 0.746 0.254 0.746- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
LATTYP: Found a face centered cubic cell.
ALAT = 11.1663763800
Lattice vectors:
A1 = ( 0.0000000000, 5.5831881900, 5.5831881900)
A2 = ( 5.5831881900, 0.0000000000, 5.5831881900)
A3 = ( 5.5831881900, 5.5831881900, 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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 348.0782
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.500000000 0.500000000 0.500000000
0.000000000 0.000000000 0.000000000
0.745819810 0.254180190 0.254180190
0.254180190 0.745819810 0.745819810
0.254180190 0.254180190 0.745819810
0.745819810 0.745819810 0.254180190
0.254180190 0.745819810 0.254180190
0.745819810 0.254180190 0.745819810
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: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.044777283 0.044777283 0.044777283 0.500000000 0.000000000 0.000000000
0.044777283 -0.044777283 0.044777283 0.000000000 0.500000000 0.000000000
0.044777283 0.044777283 -0.044777283 0.000000000 0.000000000 0.500000000
Length of vectors
0.077556530 0.077556530 0.077556530
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 3 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 4.000000
0.500000 0.500000 0.000000 3.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.044777 0.044777 0.044777 4.000000
0.000000 0.000000 0.089555 3.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 3 k-points in BZ NKDIM = 3 number of bands NBANDS= 100
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 = 32768
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4906
dimension x,y,z NGX = 32 NGY = 32 NGZ = 32
dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 64
support grid NGXF= 64 NGYF= 64 NGZF= 64
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.74, 6.74, 6.74 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.48, 13.48, 13.48 a.u.
SYSTEM = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1
POSCAR = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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 = 2 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 = 249.8 eV 18.36 Ry 4.29 a.u. 10.18 10.18 10.18*2*pi/ulx,y,z
ENINI = 249.8 initial cutoff
ENAUG = 503.9 eV augmentation charge cutoff
NELM = 60; 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 = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.142E-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 = 132.90107.87208.98 79.90
Ionic Valenz
ZVAL = 9.00 11.00 15.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.34 1.46 1.14
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 86.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 34.81 234.89
Fermi-wavevector in a.u.,A,eV,Ry = 1.027264 1.941247 14.357837 1.055271
Thomas-Fermi vector in A = 2.161200
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before 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 57
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
-0.04477728 0.04477728 0.04477728 0.500
0.00000000 0.00000000 0.08955457 0.375
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.500
0.50000000 0.50000000 0.00000000 0.375
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.50000000 0.50000000 0.50000000
0.00000000 0.00000000 0.00000000
0.74581981 0.25418019 0.25418019
0.25418019 0.74581981 0.74581981
0.25418019 0.25418019 0.74581981
0.74581981 0.74581981 0.25418019
0.25418019 0.74581981 0.25418019
0.74581981 0.25418019 0.74581981
position of ions in cartesian coordinates (Angst):
2.79159410 2.79159410 2.79159410
8.37478229 8.37478229 8.37478229
5.58318819 5.58318819 5.58318819
0.00000000 0.00000000 0.00000000
2.83827167 5.58318819 5.58318819
8.32810471 5.58318819 5.58318819
5.58318819 5.58318819 2.83827167
5.58318819 5.58318819 8.32810471
5.58318819 2.83827167 5.58318819
5.58318819 8.32810471 5.58318819
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 3119
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 3142
k-point 3 : 0.5000 0.5000 0.0000 plane waves: 3138
maximum and minimum number of plane-waves per node : 533 508
maximum number of plane-waves: 3142
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 10
IXMIN= -10 IYMIN= -10 IZMIN= -10
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 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 42 to avoid them
WARNING: aliasing errors must be expected set NGZ to 42 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 34501. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1019. kBytes
fftplans : 448. kBytes
grid : 1304. kBytes
one-center: 62. kBytes
wavefun : 1668. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 21 NGZ = 21
(NGX = 64 NGY = 64 NGZ = 64)
gives a total of 9261 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 86.0000000 magnetization 10.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 529 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.252
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1630
total energy-change (2. order) : 0.6102886E+03 (-0.2525696E+04)
number of electron 86.0000000 magnetization 10.0000000
augmentation part 86.0000000 magnetization 10.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1711.57957310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.65513603
PAW double counting = 5297.88971492 -5171.21658644
entropy T*S EENTRO = -0.00974796
eigenvalues EBANDS = 74.81102985
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = 610.28855417 eV
energy without entropy = 610.29830213 energy(sigma->0) = 610.29342815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2180
total energy-change (2. order) :-0.5395360E+03 (-0.4876125E+03)
number of electron 86.0000000 magnetization 10.0000000
augmentation part 86.0000000 magnetization 10.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1711.57957310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.65513603
PAW double counting = 5297.88971492 -5171.21658644
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -464.73468895
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = 70.75258332 eV
energy without entropy = 70.75258333 energy(sigma->0) = 70.75258333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.8943869E+02 (-0.8618336E+02)
number of electron 86.0000000 magnetization 10.0000000
augmentation part 86.0000000 magnetization 10.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1711.57957310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.65513603
PAW double counting = 5297.88971492 -5171.21658644
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -554.17338388
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -18.68611159 eV
energy without entropy = -18.68611159 energy(sigma->0) = -18.68611159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2140
total energy-change (2. order) :-0.8926724E+01 (-0.8822298E+01)
number of electron 86.0000000 magnetization 10.0000000
augmentation part 86.0000000 magnetization 10.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1711.57957310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.65513603
PAW double counting = 5297.88971492 -5171.21658644
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -563.10010813
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -27.61283585 eV
energy without entropy = -27.61283585 energy(sigma->0) = -27.61283585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1259932E+01 (-0.1257049E+01)
number of electron 85.9999923 magnetization 0.0000000
augmentation part -1.3989235 magnetization -0.0043386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1711.57957310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.65513603
PAW double counting = 5297.88971492 -5171.21658644
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -564.36004046
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -28.87276818 eV
energy without entropy = -28.87276818 energy(sigma->0) = -28.87276818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1729112E+01 (-0.2500514E+01)
number of electron 85.9999923 magnetization 0.0000000
augmentation part -1.0989716 magnetization -0.0067480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1682.91893725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.37083771
PAW double counting = 5909.24938894 -5778.49484182
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -597.08868481
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -27.14365636 eV
energy without entropy = -27.14365636 energy(sigma->0) = -27.14365636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1548295E+01 (-0.6242107E+00)
number of electron 85.9999925 magnetization 0.0000000
augmentation part -1.0344697 magnetization -0.0083464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1702.39740525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.37807977
PAW double counting = 5966.11822508 -5836.33832580
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -578.19110607
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -28.69195138 eV
energy without entropy = -28.69195138 energy(sigma->0) = -28.69195138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2879258E+00 (-0.1864200E+00)
number of electron 85.9999925 magnetization 0.0000000
augmentation part -1.1060821 magnetization -0.0090917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1706.33580933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.98082422
PAW double counting = 6027.20171050 -5898.83210194
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -572.73308151
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -28.97987718 eV
energy without entropy = -28.97987718 energy(sigma->0) = -28.97987718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1057336E+00 (-0.1276578E+00)
number of electron 85.9999925 magnetization -0.0000000
augmentation part -1.1526809 magnetization -0.0089363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1702.81720213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.67215164
PAW double counting = 6050.31358966 -5922.56634369
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -575.42638715
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.08561079 eV
energy without entropy = -29.08561079 energy(sigma->0) = -29.08561079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7937614E-01 (-0.3933333E-01)
number of electron 85.9999924 magnetization -0.0000000
augmentation part -1.1532692 magnetization -0.0077574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1702.11683335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.65477667
PAW double counting = 6050.06727319 -5922.21646462
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -576.29231969
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.16498693 eV
energy without entropy = -29.16498693 energy(sigma->0) = -29.16498693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1808725E-01 (-0.9301225E-02)
number of electron 85.9999924 magnetization -0.0000000
augmentation part -1.1414288 magnetization -0.0059917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.62453273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.73932641
PAW double counting = 6041.86949570 -5913.83038012
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -575.07556431
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.18307418 eV
energy without entropy = -29.18307418 energy(sigma->0) = -29.18307418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5200651E-02 (-0.6381330E-02)
number of electron 85.9999925 magnetization -0.0000000
augmentation part -1.1356901 magnetization -0.0043320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1704.41840747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.76694846
PAW double counting = 6033.68937844 -5905.64218849
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -574.32258665
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.18827483 eV
energy without entropy = -29.18827483 energy(sigma->0) = -29.18827483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3744288E-02 (-0.1829525E-02)
number of electron 85.9999925 magnetization -0.0000000
augmentation part -1.1356151 magnetization -0.0030060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1704.17172049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.74252968
PAW double counting = 6028.96876559 -5900.99612144
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -574.47405334
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.19201912 eV
energy without entropy = -29.19201912 energy(sigma->0) = -29.19201912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8702495E-03 (-0.6852072E-03)
number of electron 85.9999925 magnetization -0.0000000
augmentation part -1.1367844 magnetization -0.0020045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.76556315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.71829542
PAW double counting = 6027.38751059 -5899.45823289
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -574.81348021
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.19288937 eV
energy without entropy = -29.19288937 energy(sigma->0) = -29.19288937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4398742E-03 (-0.4437699E-03)
number of electron 85.9999925 magnetization -0.0000000
augmentation part -1.1372758 magnetization -0.0012928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.64356804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.71428898
PAW double counting = 6027.35223684 -5899.42091168
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -574.93395622
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.19332925 eV
energy without entropy = -29.19332925 energy(sigma->0) = -29.19332925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2995567E-03 (-0.1718779E-03)
number of electron 85.9999925 magnetization -0.0000000
augmentation part -1.1372486 magnetization -0.0008152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.71107044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72152607
PAW double counting = 6027.73674768 -5899.78970142
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -574.88971157
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.19362880 eV
energy without entropy = -29.19362880 energy(sigma->0) = -29.19362880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1105479E-03 (-0.6271432E-04)
number of electron 85.9999925 magnetization -0.0000000
augmentation part -1.1371642 magnetization -0.0005120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.78150802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72814869
PAW double counting = 6028.11942411 -5900.16360811
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -574.83477688
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.19373935 eV
energy without entropy = -29.19373935 energy(sigma->0) = -29.19373935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4450358E-04 (-0.3340515E-04)
number of electron 85.9999925 magnetization -0.0000000
augmentation part -1.1371591 magnetization -0.0003282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.79202422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.73041586
PAW double counting = 6028.41541657 -5900.45897562
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -574.82719732
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.19378385 eV
energy without entropy = -29.19378385 energy(sigma->0) = -29.19378385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2381694E-04 (-0.1347212E-04)
number of electron 85.9999925 magnetization -0.0000000
augmentation part -1.1371612 magnetization -0.0002155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.76937303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.73005148
PAW double counting = 6028.60394825 -5900.64947638
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -574.84753887
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.19380767 eV
energy without entropy = -29.19380767 energy(sigma->0) = -29.19380767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8922873E-05 (-0.5148714E-05)
number of electron 85.9999925 magnetization -0.0000000
augmentation part -1.1371268 magnetization -0.0001426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.75058859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72940303
PAW double counting = 6028.68649024 -5900.73307577
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -574.86462638
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.19381659 eV
energy without entropy = -29.19381659 energy(sigma->0) = -29.19381659
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.0585
average (electrostatic) potential at core
the test charge radii are 1.1312 1.1249 1.0856 1.0178
(the norm of the test charge is 1.0000)
1 -48.9081 2 -48.9081 3 -75.9724 4-109.7318 5 -63.3889
6 -63.3889 7 -63.3889 8 -63.3889 9 -63.3889 10 -63.3889
E-fermi : 1.9473 XC(G=0): -8.1930 alpha+bet : -7.7786
Fermi energy: 1.9473195502
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5874 1.00000
2 -21.5874 1.00000
3 -21.5553 1.00000
4 -21.5552 1.00000
5 -21.5552 1.00000
6 -19.1564 1.00000
7 -19.1494 1.00000
8 -13.2526 1.00000
9 -12.6050 1.00000
10 -12.6050 1.00000
11 -12.6050 1.00000
12 -12.3993 1.00000
13 -12.3993 1.00000
14 -8.9339 1.00000
15 -6.0726 1.00000
16 -6.0726 1.00000
17 -6.0726 1.00000
18 -6.0026 1.00000
19 -6.0025 1.00000
20 -6.0025 1.00000
21 -2.7166 1.00000
22 -2.7166 1.00000
23 -2.7166 1.00000
24 -2.3293 1.00000
25 -2.3293 1.00000
26 -1.8114 1.00000
27 -1.8114 1.00000
28 -1.8114 1.00000
29 -1.5781 1.00000
30 -0.4529 1.00000
31 -0.4529 1.00000
32 -0.4529 1.00000
33 -0.2308 1.00000
34 -0.2308 1.00000
35 -0.2308 1.00000
36 -0.0155 1.00000
37 -0.0155 1.00000
38 -0.0155 1.00000
39 0.4071 1.00000
40 0.4071 1.00000
41 0.4071 1.00000
42 1.0748 1.00000
43 1.0748 1.00000
44 3.7872 0.00000
45 3.7872 0.00000
46 3.7873 0.00000
47 5.2834 0.00000
48 6.1016 0.00000
49 6.1016 0.00000
50 6.8051 0.00000
51 6.9452 0.00000
52 6.9794 0.00000
53 6.9794 0.00000
54 6.9794 0.00000
55 7.2890 0.00000
56 7.2890 0.00000
57 7.2890 0.00000
58 8.7745 0.00000
59 8.7745 0.00000
60 10.0700 0.00000
61 10.0700 0.00000
62 10.0700 0.00000
63 10.6880 0.00000
64 10.6880 0.00000
65 10.6880 0.00000
66 11.0276 0.00000
67 11.0276 0.00000
68 11.0276 0.00000
69 11.2207 0.00000
70 11.2208 0.00000
71 11.2208 0.00000
72 12.8500 0.00000
73 12.8502 0.00000
74 12.9803 0.00000
75 12.9803 0.00000
76 12.9804 0.00000
77 13.2993 0.00000
78 13.3928 0.00000
79 13.8788 0.00000
80 13.8845 0.00000
81 13.9038 0.00000
82 14.1634 0.00000
83 14.1715 0.00000
84 14.2443 0.00000
85 15.1331 0.00000
86 15.2055 0.00000
87 15.6178 0.00000
88 15.6361 0.00000
89 15.7341 0.00000
90 15.8942 0.00000
91 15.9395 0.00000
92 15.9802 0.00000
93 16.0401 0.00000
94 16.2252 0.00000
95 16.4184 0.00000
96 16.5170 0.00000
97 16.8191 0.00000
98 16.9901 0.00000
99 17.2135 0.00000
100 17.4006 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5874 1.00000
2 -21.5874 1.00000
3 -21.5554 1.00000
4 -21.5553 1.00000
5 -21.5553 1.00000
6 -19.1526 1.00000
7 -19.1526 1.00000
8 -13.1203 1.00000
9 -12.8029 1.00000
10 -12.5568 1.00000
11 -12.5568 1.00000
12 -12.4539 1.00000
13 -12.4539 1.00000
14 -8.7952 1.00000
15 -6.0150 1.00000
16 -6.0149 1.00000
17 -6.0114 1.00000
18 -6.0114 1.00000
19 -5.9560 1.00000
20 -5.9557 1.00000
21 -3.4374 1.00000
22 -3.0146 1.00000
23 -3.0146 1.00000
24 -1.8083 1.00000
25 -1.7393 1.00000
26 -1.7393 1.00000
27 -1.2720 1.00000
28 -1.2720 1.00000
29 -1.2547 1.00000
30 -0.7038 1.00000
31 -0.7038 1.00000
32 -0.6794 1.00000
33 -0.6793 1.00000
34 -0.4205 1.00000
35 -0.1835 1.00000
36 -0.1834 1.00000
37 0.0595 1.00000
38 0.0749 1.00000
39 0.0784 1.00000
40 0.0784 1.00000
41 0.1433 1.00000
42 0.4167 1.00000
43 0.4167 1.00000
44 2.8368 0.00000
45 5.2311 0.00000
46 5.2312 0.00000
47 6.6032 0.00000
48 6.7037 0.00000
49 7.0458 0.00000
50 7.0459 0.00000
51 7.2024 0.00000
52 7.2025 0.00000
53 7.9258 0.00000
54 8.0130 0.00000
55 8.0768 0.00000
56 8.0768 0.00000
57 8.3909 0.00000
58 8.3910 0.00000
59 8.6530 0.00000
60 8.8486 0.00000
61 9.3253 0.00000
62 9.6922 0.00000
63 9.6922 0.00000
64 9.8130 0.00000
65 10.1100 0.00000
66 10.1100 0.00000
67 10.6714 0.00000
68 10.6714 0.00000
69 10.8564 0.00000
70 10.8564 0.00000
71 10.9735 0.00000
72 10.9736 0.00000
73 11.2098 0.00000
74 11.7400 0.00000
75 12.1631 0.00000
76 12.5007 0.00000
77 12.5007 0.00000
78 12.5195 0.00000
79 12.5195 0.00000
80 12.7019 0.00000
81 14.0955 0.00000
82 14.2196 0.00000
83 14.5139 0.00000
84 14.5199 0.00000
85 14.5256 0.00000
86 14.5800 0.00000
87 15.0720 0.00000
88 15.0924 0.00000
89 15.3827 0.00000
90 15.4027 0.00000
91 15.6719 0.00000
92 16.1126 0.00000
93 16.5543 0.00000
94 16.7897 0.00000
95 16.9441 0.00000
96 17.1819 0.00000
97 17.3338 0.00000
98 17.4710 0.00000
99 17.6142 0.00000
100 17.8823 0.00000
k-point 3 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -21.5874 1.00000
2 -21.5873 1.00000
3 -21.5553 1.00000
4 -21.5553 1.00000
5 -21.5552 1.00000
6 -19.1534 1.00000
7 -19.1514 1.00000
8 -13.1133 1.00000
9 -12.6195 1.00000
10 -12.6139 1.00000
11 -12.6139 1.00000
12 -12.6102 1.00000
13 -12.3956 1.00000
14 -8.7898 1.00000
15 -6.0104 1.00000
16 -6.0104 1.00000
17 -5.9722 1.00000
18 -5.9722 1.00000
19 -5.9615 1.00000
20 -5.9499 1.00000
21 -2.6337 1.00000
22 -2.6336 1.00000
23 -2.4598 1.00000
24 -2.4065 1.00000
25 -2.3324 1.00000
26 -1.9806 1.00000
27 -1.9396 1.00000
28 -1.6853 1.00000
29 -1.6852 1.00000
30 -0.9529 1.00000
31 -0.6163 1.00000
32 -0.5287 1.00000
33 -0.5287 1.00000
34 -0.4749 1.00000
35 -0.4749 1.00000
36 -0.4250 1.00000
37 -0.1960 1.00000
38 -0.1960 1.00000
39 0.0500 1.00000
40 0.0500 1.00000
41 0.3877 1.00000
42 1.0682 1.00000
43 1.7026 1.00000
44 4.2930 0.00000
45 4.2931 0.00000
46 4.6565 0.00000
47 6.2814 0.00000
48 6.9078 0.00000
49 7.3866 0.00000
50 7.5062 0.00000
51 7.5675 0.00000
52 7.6001 0.00000
53 7.9019 0.00000
54 8.3161 0.00000
55 8.5411 0.00000
56 8.5411 0.00000
57 8.6563 0.00000
58 8.6563 0.00000
59 8.7311 0.00000
60 8.9952 0.00000
61 8.9952 0.00000
62 9.2175 0.00000
63 9.2917 0.00000
64 9.3538 0.00000
65 9.5481 0.00000
66 9.7419 0.00000
67 9.7419 0.00000
68 9.7773 0.00000
69 9.7773 0.00000
70 10.7394 0.00000
71 10.9429 0.00000
72 10.9430 0.00000
73 11.6573 0.00000
74 11.7389 0.00000
75 11.7389 0.00000
76 12.2314 0.00000
77 12.5463 0.00000
78 12.8621 0.00000
79 12.8621 0.00000
80 13.3799 0.00000
81 13.4956 0.00000
82 14.2941 0.00000
83 14.2956 0.00000
84 14.5066 0.00000
85 14.6129 0.00000
86 14.9892 0.00000
87 15.2750 0.00000
88 15.5351 0.00000
89 15.8353 0.00000
90 15.9707 0.00000
91 16.1483 0.00000
92 16.3346 0.00000
93 16.4244 0.00000
94 16.7256 0.00000
95 16.9042 0.00000
96 17.0074 0.00000
97 17.3331 0.00000
98 17.4556 0.00000
99 17.6240 0.00000
100 17.6704 0.00000
Fermi energy: 1.9473195502
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
17.761 -4.656 -0.000 -0.000 -0.000 0.000 0.000 0.000
-4.656 1.225 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 2.057 -0.000 -0.000 -2.465 0.000 0.000
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0.000 -0.000 -2.465 0.000 0.000 2.902 -0.000 -0.000
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
2.049 0.081 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 242.67844 242.67844 242.67844
Ewald -1520.08260 -1520.08260 -1520.08260 -0.00000 -0.00000 -0.00000
Hartree 567.91584 567.91584 567.91584 0.00000 0.00000 0.00000
E(xc) -357.27913 -357.27913 -357.27913 0.00038 0.00038 0.00038
Local -624.38179 -624.38179 -624.38179 0.00110 0.00110 0.00110
n-local 413.28216 413.28168 412.85753 1.33749 -1.33319 1.33756
augment 160.58878 160.58878 160.58879 0.00009 0.00009 0.00009
Kinetic 1123.43989 1123.44009 1119.04630 4.52548 -4.52033 4.52524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.5554358 4.5554358 4.5554358 0.0000000 0.0000000 -0.0000000
in kB 20.9683240 20.9683240 20.9683240 0.0000000 0.0000000 -0.0000000
external PRESSURE = 20.9683240 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
-.700E-07 -.700E-07 0.298E-06 0.203E-14 -.189E-14 -.255E-14 -.169E-20 -.847E-20 -.551E-20
0.700E-07 0.700E-07 -.298E-06 -.815E-15 0.511E-14 -.333E-14 0.254E-19 0.339E-20 0.762E-20
0.680E-12 -.257E-12 0.161E-11 0.280E-13 -.284E-13 -.560E-13 0.000E+00 0.000E+00 0.000E+00
-.109E-13 -.290E-13 0.674E-14 0.285E-13 -.284E-13 -.278E-13 0.265E-22 0.238E-21 -.212E-21
-.195E+02 -.552E-04 -.514E-04 0.197E+02 -.355E-14 0.709E-14 -.347E+00 -.113E-16 0.520E-17
0.195E+02 0.552E-04 0.514E-04 -.197E+02 0.533E-14 -.653E-15 0.347E+00 0.147E-16 0.104E-16
-.566E-04 -.566E-04 -.195E+02 0.560E-14 -.222E-14 0.197E+02 0.434E-17 -.954E-17 -.347E+00
0.566E-04 0.566E-04 0.195E+02 -.695E-14 0.888E-15 -.197E+02 -.781E-17 0.260E-17 0.347E+00
-.552E-04 -.195E+02 -.514E-04 -.437E-14 0.197E+02 -.162E-13 0.694E-17 -.347E+00 0.121E-16
0.552E-04 0.195E+02 0.514E-04 0.191E-14 -.197E+02 0.113E-13 0.520E-17 0.347E+00 -.130E-17
-----------------------------------------------------------------------------------------------
0.195E-11 -.355E-11 -.157E-11 -.380E-14 0.000E+00 -.495E-14 0.867E-17 0.555E-16 0.664E-16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.79159 2.79159 2.79159 0.000000 -0.000000 0.000000
8.37478 8.37478 8.37478 -0.000000 -0.000000 -0.000000
5.58319 5.58319 5.58319 -0.000000 -0.000000 0.000000
0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000
2.83827 5.58319 5.58319 -0.144443 -0.000000 0.000000
8.32810 5.58319 5.58319 0.144443 -0.000000 0.000000
5.58319 5.58319 2.83827 0.000000 -0.000000 -0.144443
5.58319 5.58319 8.32810 0.000000 -0.000000 0.144443
5.58319 2.83827 5.58319 0.000000 -0.144443 0.000000
5.58319 8.32810 5.58319 0.000000 0.144443 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -29.1938165939 eV
energy without entropy= -29.1938165939 energy(sigma->0) = -29.19381659
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
volume of typ 1: 31.2 %
volume of typ 2: 2.9 %
volume of typ 3: 3.7 %
volume of typ 4: 10.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.975 5.818 0.162 7.954
2 1.975 5.818 0.162 7.954
3 0.188 0.148 9.074 9.410
4 1.556 0.896 9.920 12.373
5 1.438 2.846 0.010 4.295
6 1.438 2.846 0.010 4.295
7 1.439 2.849 0.010 4.298
8 1.439 2.849 0.010 4.298
9 1.438 2.846 0.010 4.295
10 1.438 2.846 0.010 4.295
--------------------------------------------------
tot 14.32 29.76 19.38 63.47
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 0.000 0.000
4 0.000 -0.001 -0.000 -0.001
5 0.000 0.000 -0.000 0.000
6 0.000 0.000 -0.000 0.000
7 0.000 0.000 -0.000 0.000
8 0.000 0.000 -0.000 0.000
9 0.000 0.000 -0.000 0.000
10 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 0.00
total amount of memory used by VASP MPI-rank0 34501. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1019. kBytes
fftplans : 448. kBytes
grid : 1304. kBytes
one-center: 62. kBytes
wavefun : 1668. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7.736
User time (sec): 6.423
System time (sec): 1.313
Elapsed time (sec): 15.272
Maximum memory used (kb): 92184.
Average memory used (kb): N/A
Minor page faults: 9341
Major page faults: 55
Voluntary context switches: 190289