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 2022.12.31 14:17:20
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 = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
PREC = Normal
ENCUT = 262.472
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
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.34 0.99
NPAR = 60
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 !!! |
| |
| 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 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
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0137 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0468 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0573 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (will be added to EATOM!!)
POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_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 3.71 8 3.71 10 3.71 6 3.71 8 3.71 9 3.71 6 3.71 7 3.71
10 3.71 5 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
2 0.750 0.750 0.750- 6 3.71 8 3.71 10 3.71 5 3.71 8 3.71 9 3.71 5 3.71 7 3.71
10 3.71 6 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
3 0.000 0.000 0.000- 5 2.55 6 2.55 7 2.55 8 2.55 9 2.55 10 2.55 2 4.54 2 4.54
2 4.54 1 4.54 1 4.54 1 4.54 2 4.54 1 4.54
4 0.500 0.500 0.500- 5 2.70 6 2.70 7 2.70 8 2.70 9 2.70 10 2.70
5 0.757 0.243 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
6 0.243 0.757 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
7 0.243 0.243 0.757- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
8 0.757 0.757 0.243- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
9 0.243 0.757 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
10 0.757 0.243 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
LATTYP: Found a face centered cubic cell.
ALAT = 10.4941994200
Lattice vectors:
A1 = ( 0.0000000000, 5.2470997100, 5.2470997100)
A2 = ( 5.2470997100, 0.0000000000, 5.2470997100)
A3 = ( 5.2470997100, 5.2470997100, 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 : 288.9269
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
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
0.757471780 0.242528220 0.242528220
0.242528220 0.757471780 0.757471780
0.242528220 0.242528220 0.757471780
0.757471780 0.757471780 0.242528220
0.242528220 0.757471780 0.242528220
0.757471780 0.242528220 0.757471780
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: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.031763579 0.031763579 0.031763579 0.333333333 0.000000000 0.000000000
0.031763579 -0.031763579 0.031763579 0.000000000 0.333333333 0.000000000
0.031763579 0.031763579 -0.031763579 0.000000000 0.000000000 0.333333333
Length of vectors
0.055016133 0.055016133 0.055016133
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 8.000000
0.333333 0.333333 0.000000 6.000000
-0.333333 0.333333 0.000000 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.031764 0.031764 0.031764 8.000000
0.000000 0.000000 0.063527 6.000000
0.063527 -0.063527 0.000000 12.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 60
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 = 27000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4871
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60
support grid NGXF= 60 NGYF= 60 NGZF= 60
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.72, 6.72, 6.72 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.44, 13.44, 13.44 a.u.
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_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 = 262.5 eV 19.29 Ry 4.39 a.u. 9.80 9.80 9.80*2*pi/ulx,y,z
ENINI = 262.5 initial cutoff
ENAUG = 449.7 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= -0.126E-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
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 = 0.42E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.89 194.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.084523 2.049451 16.003027 1.176189
Thomas-Fermi vector in A = 2.220615
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 18
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 : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
-0.03176358 0.03176358 0.03176358 0.296
0.00000000 0.00000000 0.06352716 0.222
0.06352716 -0.06352716 0.00000000 0.444
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.296
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.444
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
0.75747178 0.24252822 0.24252822
0.24252822 0.75747178 0.75747178
0.24252822 0.24252822 0.75747178
0.75747178 0.75747178 0.24252822
0.24252822 0.75747178 0.24252822
0.75747178 0.24252822 0.75747178
position of ions in cartesian coordinates (Angst):
2.62354985 2.62354985 2.62354985
7.87064956 7.87064956 7.87064956
0.00000000 0.00000000 0.00000000
5.24709971 5.24709971 5.24709971
2.54513951 5.24709971 5.24709971
7.94905991 5.24709971 5.24709971
5.24709971 5.24709971 2.54513951
5.24709971 5.24709971 7.94905991
5.24709971 2.54513951 5.24709971
5.24709971 7.94905991 5.24709971
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2741
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2788
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2798
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 2774
maximum and minimum number of plane-waves per node : 472 449
maximum number of plane-waves: 2798
maximum index in each direction:
IXMAX= 10 IYMAX= 9 IZMAX= 9
IXMIN= -10 IYMIN= -10 IZMIN= -9
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 40 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 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 33373. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1158. kBytes
fftplans : 281. kBytes
grid : 720. kBytes
one-center: 62. kBytes
wavefun : 1152. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 19 NGZ = 19
(NGX = 60 NGY = 60 NGZ = 60)
gives a total of 6859 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 84.0000000 magnetization 10.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 271 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.268
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1340
total energy-change (2. order) : 0.7332132E+03 (-0.2397274E+04)
number of electron 84.0000000 magnetization 10.0000000
augmentation part 84.0000000 magnetization 10.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1662.32392285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.74024616
PAW double counting = 5184.56929082 -5115.92830901
entropy T*S EENTRO = -0.00816548
eigenvalues EBANDS = 321.70286575
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 733.21315068 eV
energy without entropy = 733.22131616 energy(sigma->0) = 733.21723342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.6123242E+03 (-0.5686075E+03)
number of electron 84.0000000 magnetization 10.0000000
augmentation part 84.0000000 magnetization 10.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1662.32392285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.74024616
PAW double counting = 5184.56929082 -5115.92830901
entropy T*S EENTRO = -0.00240917
eigenvalues EBANDS = -290.62704976
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 120.88899148 eV
energy without entropy = 120.89140065 energy(sigma->0) = 120.89019607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1277750E+03 (-0.1237635E+03)
number of electron 84.0000000 magnetization 10.0000000
augmentation part 84.0000000 magnetization 10.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1662.32392285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.74024616
PAW double counting = 5184.56929082 -5115.92830901
entropy T*S EENTRO = -0.00097485
eigenvalues EBANDS = -418.40348793
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -6.88601237 eV
energy without entropy = -6.88503752 energy(sigma->0) = -6.88552494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1750
total energy-change (2. order) :-0.2049849E+02 (-0.2025188E+02)
number of electron 84.0000000 magnetization 10.0000000
augmentation part 84.0000000 magnetization 10.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1662.32392285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.74024616
PAW double counting = 5184.56929082 -5115.92830901
entropy T*S EENTRO = -0.00012468
eigenvalues EBANDS = -438.90282710
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -27.38450137 eV
energy without entropy = -27.38437669 energy(sigma->0) = -27.38443903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1870
total energy-change (2. order) :-0.3814943E+01 (-0.3793003E+01)
number of electron 84.0000206 magnetization 0.0008807
augmentation part 2.6262384 magnetization -0.0064012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1662.32392285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.74024616
PAW double counting = 5184.56929082 -5115.92830901
entropy T*S EENTRO = -0.00009117
eigenvalues EBANDS = -442.71780316
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.19944392 eV
energy without entropy = -31.19935275 energy(sigma->0) = -31.19939834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1534814E+01 (-0.3695273E+01)
number of electron 84.0000198 magnetization 0.0000001
augmentation part 3.0672427 magnetization -0.0000581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1659.92041088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.47334969
PAW double counting = 7064.06429332 -6991.67677555
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -450.06614034
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -29.66462964 eV
energy without entropy = -29.66462964 energy(sigma->0) = -29.66462964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1617436E+01 (-0.5862751E+00)
number of electron 84.0000197 magnetization 0.0000000
augmentation part 2.9829279 magnetization 0.0061532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1677.09664472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.01883805
PAW double counting = 7225.37674052 -7154.93658049
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -432.10556398
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.28206532 eV
energy without entropy = -31.28206532 energy(sigma->0) = -31.28206532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2231761E+00 (-0.3629810E+00)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 2.8399900 magnetization 0.0071626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1663.89369639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.02331122
PAW double counting = 7350.81492830 -7280.45183011
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -444.45909970
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.50524138 eV
energy without entropy = -31.50524138 energy(sigma->0) = -31.50524138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1957457E+00 (-0.1524334E+00)
number of electron 84.0000200 magnetization 0.0000000
augmentation part 2.8479389 magnetization 0.0048572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1659.10302341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.94596131
PAW double counting = 7323.02970578 -7252.49720788
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -449.53756813
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.70098704 eV
energy without entropy = -31.70098704 energy(sigma->0) = -31.70098704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5816890E-01 (-0.4540504E-01)
number of electron 84.0000200 magnetization 0.0000000
augmentation part 2.8681458 magnetization 0.0022775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.64548386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.37722772
PAW double counting = 7252.90291339 -7182.62148629
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.23347220
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.75915595 eV
energy without entropy = -31.75915595 energy(sigma->0) = -31.75915595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2876833E-01 (-0.2535917E-01)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 2.8673122 magnetization 0.0007339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1668.63561692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.43838742
PAW double counting = 7225.06775939 -7154.89646901
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -440.22313046
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.78792428 eV
energy without entropy = -31.78792428 energy(sigma->0) = -31.78792428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1152998E-01 (-0.5943244E-02)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 2.8657117 magnetization 0.0001752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.52036536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.29381689
PAW double counting = 7222.71641968 -7152.55497792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.19549286
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.79945426 eV
energy without entropy = -31.79945426 energy(sigma->0) = -31.79945426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3408811E-02 (-0.3285844E-02)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 2.8641780 magnetization 0.0001185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.51934717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.22491913
PAW double counting = 7221.02424044 -7150.90249053
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -443.09133023
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80286307 eV
energy without entropy = -31.80286307 energy(sigma->0) = -31.80286307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1573496E-02 (-0.9410265E-03)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 2.8616894 magnetization 0.0001874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.67441780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.23283917
PAW double counting = 7218.29309789 -7148.19767392
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.91942721
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80443657 eV
energy without entropy = -31.80443657 energy(sigma->0) = -31.80443657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5373673E-03 (-0.4438281E-03)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 2.8613587 magnetization 0.0002270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.86605690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.24789778
PAW double counting = 7218.22405395 -7148.12066508
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.75134897
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80497393 eV
energy without entropy = -31.80497393 energy(sigma->0) = -31.80497393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2175268E-03 (-0.1522342E-03)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 2.8626107 magnetization 0.0002127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.96525550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25277456
PAW double counting = 7220.08641832 -7149.97631978
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.66395435
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80519146 eV
energy without entropy = -31.80519146 energy(sigma->0) = -31.80519146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9550238E-04 (-0.8432201E-04)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 2.8631461 magnetization 0.0001835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.02424387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25243827
PAW double counting = 7221.99750973 -7151.89306957
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.59906682
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80528696 eV
energy without entropy = -31.80528696 energy(sigma->0) = -31.80528696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4547270E-04 (-0.2353874E-04)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 2.8628246 magnetization 0.0001426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.99665419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25013152
PAW double counting = 7223.33251097 -7153.23222383
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.62024220
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80533244 eV
energy without entropy = -31.80533244 energy(sigma->0) = -31.80533244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1430157E-04 (-0.1546816E-04)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 2.8626029 magnetization 0.0001092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93372539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.24851500
PAW double counting = 7224.19191070 -7154.08897324
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.68421910
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80534674 eV
energy without entropy = -31.80534674 energy(sigma->0) = -31.80534674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9996856E-05 (-0.5052397E-05)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 2.8627390 magnetization 0.0000904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.91544887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.24894828
PAW double counting = 7224.72729352 -7154.62076191
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.70653304
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80535673 eV
energy without entropy = -31.80535673 energy(sigma->0) = -31.80535673
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.9991
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 -48.0317 2 -48.0317 3 -99.0120 4 -75.3005 5 -92.9473
6 -92.9473 7 -92.9473 8 -92.9473 9 -92.9473 10 -92.9473
E-fermi : 1.7170 XC(G=0): -8.5078 alpha+bet : -8.7441
Fermi energy: 1.7169832530
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3073 1.00000
2 -18.2888 1.00000
3 -13.1208 1.00000
4 -13.1208 1.00000
5 -12.9656 1.00000
6 -12.4524 1.00000
7 -12.4524 1.00000
8 -12.4524 1.00000
9 -12.2087 1.00000
10 -12.2087 1.00000
11 -12.2087 1.00000
12 -11.4034 1.00000
13 -11.4034 1.00000
14 -5.3248 1.00000
15 -5.3248 1.00000
16 -5.3248 1.00000
17 -5.1938 1.00000
18 -5.1938 1.00000
19 -5.1938 1.00000
20 -4.5913 1.00000
21 -2.1499 1.00000
22 -2.1499 1.00000
23 -2.1498 1.00000
24 -1.7362 1.00000
25 -1.7362 1.00000
26 -1.2822 1.00000
27 -1.2821 1.00000
28 -1.2821 1.00000
29 -0.1878 1.00000
30 -0.1878 1.00000
31 -0.1877 1.00000
32 -0.0429 1.00000
33 -0.0428 1.00000
34 -0.0428 1.00000
35 0.0879 1.00000
36 0.0883 1.00000
37 0.0883 1.00000
38 0.4142 1.00000
39 0.4142 1.00000
40 0.4144 1.00000
41 1.4056 1.00000
42 1.4056 1.00000
43 2.3715 0.00000
44 6.6032 0.00000
45 6.6033 0.00000
46 6.6038 0.00000
47 6.6039 0.00000
48 6.9616 0.00000
49 6.9616 0.00000
50 8.1724 0.00000
51 8.1724 0.00000
52 8.1760 0.00000
53 8.3122 0.00000
54 8.7231 0.00000
55 9.2386 0.00000
56 9.2406 0.00000
57 9.5679 0.00000
58 10.0888 0.00000
59 10.9468 0.00000
60 12.0491 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -18.3018 1.00000
2 -18.2927 1.00000
3 -13.1321 1.00000
4 -13.1321 1.00000
5 -12.8942 1.00000
6 -12.5624 1.00000
7 -12.4272 1.00000
8 -12.4272 1.00000
9 -12.2086 1.00000
10 -12.2086 1.00000
11 -12.2084 1.00000
12 -11.4244 1.00000
13 -11.4244 1.00000
14 -5.2585 1.00000
15 -5.2585 1.00000
16 -5.1897 1.00000
17 -5.1897 1.00000
18 -5.1767 1.00000
19 -5.1120 1.00000
20 -4.2573 1.00000
21 -2.6652 1.00000
22 -2.4134 1.00000
23 -2.4134 1.00000
24 -1.3467 1.00000
25 -1.2226 1.00000
26 -1.2225 1.00000
27 -1.1142 1.00000
28 -1.1142 1.00000
29 -0.7541 1.00000
30 -0.5607 1.00000
31 -0.5605 1.00000
32 -0.0614 1.00000
33 -0.0487 1.00000
34 -0.0486 1.00000
35 0.0166 1.00000
36 0.1098 1.00000
37 0.1099 1.00000
38 0.2187 1.00000
39 0.2189 1.00000
40 0.2617 1.00000
41 0.9833 1.00000
42 0.9834 1.00000
43 3.5270 0.00000
44 5.8559 0.00000
45 7.4095 0.00000
46 7.5917 0.00000
47 7.5926 0.00000
48 7.6585 0.00000
49 7.6591 0.00000
50 8.0982 0.00000
51 8.6976 0.00000
52 8.7070 0.00000
53 8.8575 0.00000
54 9.1591 0.00000
55 9.2177 0.00000
56 9.2789 0.00000
57 10.0082 0.00000
58 10.1080 0.00000
59 10.8751 0.00000
60 11.6086 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -18.3015 1.00000
2 -18.2924 1.00000
3 -13.1726 1.00000
4 -13.1192 1.00000
5 -12.8741 1.00000
6 -12.4668 1.00000
7 -12.4622 1.00000
8 -12.4622 1.00000
9 -12.2085 1.00000
10 -12.2085 1.00000
11 -12.2084 1.00000
12 -11.4874 1.00000
13 -11.4012 1.00000
14 -5.2381 1.00000
15 -5.2381 1.00000
16 -5.1510 1.00000
17 -5.1479 1.00000
18 -5.1479 1.00000
19 -5.1352 1.00000
20 -4.2775 1.00000
21 -2.4969 1.00000
22 -2.1203 1.00000
23 -2.1202 1.00000
24 -1.7403 1.00000
25 -1.5307 1.00000
26 -1.1969 1.00000
27 -1.1479 1.00000
28 -1.1478 1.00000
29 -0.6599 1.00000
30 -0.5267 1.00000
31 -0.5266 1.00000
32 -0.3325 1.00000
33 -0.1473 1.00000
34 -0.1472 1.00000
35 -0.1383 1.00000
36 -0.0711 1.00000
37 -0.0709 1.00000
38 0.1732 1.00000
39 0.3603 1.00000
40 0.3604 1.00000
41 0.3985 1.00000
42 1.4020 1.00000
43 4.0617 0.00000
44 6.9142 0.00000
45 7.4592 0.00000
46 7.4601 0.00000
47 7.5510 0.00000
48 7.8134 0.00000
49 8.0761 0.00000
50 8.4365 0.00000
51 8.5367 0.00000
52 9.0475 0.00000
53 9.1134 0.00000
54 9.1580 0.00000
55 9.4020 0.00000
56 9.5699 0.00000
57 9.7260 0.00000
58 9.8544 0.00000
59 10.7043 0.00000
60 11.2148 0.00000
k-point 4 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -18.2966 1.00000
2 -18.2965 1.00000
3 -13.1668 1.00000
4 -13.1314 1.00000
5 -12.8448 1.00000
6 -12.5285 1.00000
7 -12.4590 1.00000
8 -12.4321 1.00000
9 -12.2085 1.00000
10 -12.2084 1.00000
11 -12.2084 1.00000
12 -11.4770 1.00000
13 -11.4231 1.00000
14 -5.2001 1.00000
15 -5.1812 1.00000
16 -5.1659 1.00000
17 -5.1523 1.00000
18 -5.1211 1.00000
19 -5.1111 1.00000
20 -4.1384 1.00000
21 -2.6462 1.00000
22 -2.4072 1.00000
23 -2.0148 1.00000
24 -1.5419 1.00000
25 -1.4155 1.00000
26 -1.2786 1.00000
27 -1.1510 1.00000
28 -1.0648 1.00000
29 -0.7012 1.00000
30 -0.6685 1.00000
31 -0.6068 1.00000
32 -0.4388 1.00000
33 -0.3816 1.00000
34 -0.1950 1.00000
35 -0.0796 1.00000
36 -0.0465 1.00000
37 0.0154 1.00000
38 0.2129 1.00000
39 0.3343 1.00000
40 0.3614 1.00000
41 0.5187 1.00000
42 1.0058 1.00000
43 4.6650 0.00000
44 5.9468 0.00000
45 7.9566 0.00000
46 8.1922 0.00000
47 8.3850 0.00000
48 8.5031 0.00000
49 8.5157 0.00000
50 8.7274 0.00000
51 8.8367 0.00000
52 8.9478 0.00000
53 9.1127 0.00000
54 9.2119 0.00000
55 9.3294 0.00000
56 9.5107 0.00000
57 9.5749 0.00000
58 10.1381 0.00000
59 10.4171 0.00000
60 10.7376 0.00000
Fermi energy: 1.7169832530
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3073 1.00000
2 -18.2888 1.00000
3 -13.1208 1.00000
4 -13.1208 1.00000
5 -12.9654 1.00000
6 -12.4521 1.00000
7 -12.4521 1.00000
8 -12.4521 1.00000
9 -12.2089 1.00000
10 -12.2088 1.00000
11 -12.2088 1.00000
12 -11.4033 1.00000
13 -11.4033 1.00000
14 -5.3249 1.00000
15 -5.3249 1.00000
16 -5.3249 1.00000
17 -5.1938 1.00000
18 -5.1938 1.00000
19 -5.1938 1.00000
20 -4.5914 1.00000
21 -2.1498 1.00000
22 -2.1498 1.00000
23 -2.1496 1.00000
24 -1.7360 1.00000
25 -1.7360 1.00000
26 -1.2822 1.00000
27 -1.2821 1.00000
28 -1.2821 1.00000
29 -0.1877 1.00000
30 -0.1877 1.00000
31 -0.1875 1.00000
32 -0.0429 1.00000
33 -0.0428 1.00000
34 -0.0428 1.00000
35 0.0881 1.00000
36 0.0885 1.00000
37 0.0885 1.00000
38 0.4144 1.00000
39 0.4144 1.00000
40 0.4145 1.00000
41 1.4059 1.00000
42 1.4059 1.00000
43 2.3711 0.00000
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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
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-4.554 1.198 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 1.898 -0.000 -0.000 -2.241 0.000 0.000
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0.000 -0.000 -0.000 -0.000 1.898 0.000 0.000 -2.241
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pseudopotential strength for first ion, spin component: 2
17.376 -4.554 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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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 211.77747 211.77747 211.77747
Ewald -1521.24114 -1521.24114 -1521.24114 0.00000 -0.00000 -0.00000
Hartree 555.31319 555.31319 555.31319 0.00000 0.00000 0.00000
E(xc) -349.86568 -349.86568 -349.86568 0.00051 0.00051 0.00051
Local -716.59176 -716.59176 -716.59172 0.00664 0.00665 0.00665
n-local 531.37013 531.37152 527.72884 1.56438 -0.68470 0.68429
augment 107.71321 107.71321 107.71321 -0.00085 -0.00085 -0.00085
Kinetic 1186.82822 1186.82686 1176.00170 5.13698 -2.16747 2.18888
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.4810526 0.4810526 0.4810526 0.0000000 0.0000000 0.0000000
in kB 2.6675663 2.6675663 2.6675663 0.0000000 0.0000000 0.0000000
external PRESSURE = 2.6675663 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.116E-05 0.116E-05 0.160E-05 -.132E-13 -.933E-14 -.229E-13 0.651E-18 0.119E-17 0.102E-18
-.116E-05 -.116E-05 -.160E-05 0.140E-13 0.933E-14 0.235E-13 -.108E-18 -.130E-17 -.474E-18
-.193E-13 -.314E-14 -.114E-14 0.111E-15 0.000E+00 0.580E-13 -.424E-21 -.106E-21 0.000E+00
0.203E-11 0.511E-12 0.134E-11 0.137E-13 -.142E-13 0.598E-20 0.000E+00 0.000E+00 0.000E+00
-.616E+02 0.424E-03 0.433E-03 0.624E+02 0.000E+00 -.518E-15 -.810E+00 0.000E+00 0.867E-18
0.616E+02 -.424E-03 -.433E-03 -.624E+02 0.000E+00 0.206E-15 0.810E+00 0.000E+00 -.867E-18
0.429E-03 0.429E-03 -.616E+02 -.116E-13 0.178E-14 0.624E+02 -.434E-17 0.781E-17 -.810E+00
-.429E-03 -.429E-03 0.616E+02 0.709E-14 0.888E-15 -.624E+02 0.781E-17 0.434E-17 0.810E+00
0.424E-03 -.616E+02 0.433E-03 -.119E-14 0.624E+02 -.348E-14 -.867E-17 -.810E+00 0.520E-17
-.424E-03 0.616E+02 -.433E-03 0.564E-14 -.624E+02 0.310E-14 0.000E+00 0.810E+00 0.520E-17
-----------------------------------------------------------------------------------------------
-.249E-11 -.118E-10 0.151E-11 -.733E-16 0.000E+00 -.748E-14 0.106E-15 0.000E+00 -.101E-15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.62355 2.62355 2.62355 0.000000 0.000000 -0.000000
7.87065 7.87065 7.87065 0.000000 0.000000 -0.000000
0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000
5.24710 5.24710 5.24710 0.000000 0.000000 -0.000000
2.54514 5.24710 5.24710 0.006509 0.000000 -0.000000
7.94906 5.24710 5.24710 -0.006509 0.000000 -0.000000
5.24710 5.24710 2.54514 -0.000000 0.000000 0.006509
5.24710 5.24710 7.94906 0.000000 0.000000 -0.006509
5.24710 2.54514 5.24710 -0.000000 0.006509 -0.000000
5.24710 7.94906 5.24710 -0.000000 -0.006509 -0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -31.8053567336 eV
energy without entropy= -31.8053567336 energy(sigma->0) = -31.80535673
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
volume of typ 1: 37.6 %
volume of typ 2: 4.3 %
volume of typ 3: 3.5 %
volume of typ 4: 8.4 %
total charge
# of ion s p d tot
------------------------------------------
1 1.987 5.843 0.211 8.041
2 1.987 5.843 0.211 8.041
3 0.625 0.528 9.921 11.075
4 0.152 0.116 9.093 9.362
5 1.326 2.845 0.008 4.179
6 1.326 2.845 0.008 4.179
7 1.326 2.816 0.008 4.150
8 1.326 2.816 0.008 4.150
9 1.326 2.845 0.008 4.179
10 1.326 2.845 0.008 4.179
--------------------------------------------------
tot 12.71 29.34 19.48 61.53
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 -0.000 0.000 0.000
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 33373. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1158. kBytes
fftplans : 281. kBytes
grid : 720. kBytes
one-center: 62. kBytes
wavefun : 1152. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5.770
User time (sec): 4.616
System time (sec): 1.155
Elapsed time (sec): 12.180
Maximum memory used (kb): 74524.
Average memory used (kb): N/A
Minor page faults: 7047
Major page faults: 79
Voluntary context switches: 158601