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 2023.01.03 14:25:18
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 = 1
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
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 .
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= 50
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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 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 = 0.50E-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
non-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 8
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 32398. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1158. kBytes
fftplans : 281. kBytes
grid : 448. kBytes
one-center: 31. kBytes
wavefun : 480. 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
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 : 580
total energy-change (2. order) : 0.7995603E+03 (-0.2392791E+04)
number of electron 84.0000000 magnetization
augmentation part 84.0000000 magnetization
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 = 172.89681394
PAW double counting = 5185.44713967 -5116.74303188
entropy T*S EENTRO = -0.00571342
eigenvalues EBANDS = 388.82785959
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 799.56029034 eV
energy without entropy = 799.56600376 energy(sigma->0) = 799.56314705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 750
total energy-change (2. order) :-0.6400415E+03 (-0.6156336E+03)
number of electron 84.0000000 magnetization
augmentation part 84.0000000 magnetization
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 = 172.89681394
PAW double counting = 5185.44713967 -5116.74303188
entropy T*S EENTRO = -0.00510198
eigenvalues EBANDS = -251.21427014
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 159.51877204 eV
energy without entropy = 159.52387403 energy(sigma->0) = 159.52132303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 710
total energy-change (2. order) :-0.1586691E+03 (-0.1559723E+03)
number of electron 84.0000000 magnetization
augmentation part 84.0000000 magnetization
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 = 172.89681394
PAW double counting = 5185.44713967 -5116.74303188
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.88842356
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 0.84972061 eV
energy without entropy = 0.84972061 energy(sigma->0) = 0.84972061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.2976758E+02 (-0.2951592E+02)
number of electron 84.0000000 magnetization
augmentation part 84.0000000 magnetization
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 = 172.89681394
PAW double counting = 5185.44713967 -5116.74303188
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -439.65599915
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -28.91785498 eV
energy without entropy = -28.91785498 energy(sigma->0) = -28.91785498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.3651931E+01 (-0.3611780E+01)
number of electron 84.0000205 magnetization
augmentation part 2.6660227 magnetization
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 = 172.89681394
PAW double counting = 5185.44713967 -5116.74303188
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -443.30792986
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -32.56978569 eV
energy without entropy = -32.56978569 energy(sigma->0) = -32.56978569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3151888E+01 (-0.3961932E+01)
number of electron 84.0000196 magnetization
augmentation part 3.0965264 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1658.87833929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.32231393
PAW double counting = 7071.27806640 -6998.91619886
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -450.68488506
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -29.41789757 eV
energy without entropy = -29.41789757 energy(sigma->0) = -29.41789757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1711413E+01 (-0.8061301E+00)
number of electron 84.0000197 magnetization
augmentation part 2.9600441 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1676.69829183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.84350909
PAW double counting = 7261.87235331 -7191.56222500
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -432.04580138
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.12931050 eV
energy without entropy = -31.12931050 energy(sigma->0) = -31.12931050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3615070E+00 (-0.3999947E+00)
number of electron 84.0000199 magnetization
augmentation part 2.8233708 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1661.44936914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.85795986
PAW double counting = 7383.02636078 -7312.67184369
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -446.71507060
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.49081749 eV
energy without entropy = -31.49081749 energy(sigma->0) = -31.49081749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2000441E+00 (-0.1421666E+00)
number of electron 84.0000200 magnetization
augmentation part 2.8557953 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1659.06615184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.95409144
PAW double counting = 7341.62236431 -7271.12330675
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -449.53900409
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.69086163 eV
energy without entropy = -31.69086163 energy(sigma->0) = -31.69086163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5342633E-01 (-0.6481696E-01)
number of electron 84.0000200 magnetization
augmentation part 2.8737539 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1668.09808271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.43640901
PAW double counting = 7266.73297874 -7196.50581618
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -440.77092212
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.74428797 eV
energy without entropy = -31.74428797 energy(sigma->0) = -31.74428797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4051723E-01 (-0.2453058E-01)
number of electron 84.0000199 magnetization
augmentation part 2.8675812 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1668.54132617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.41868661
PAW double counting = 7236.57324661 -7166.40331274
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -440.29324479
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.78480519 eV
energy without entropy = -31.78480519 energy(sigma->0) = -31.78480519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1136583E-01 (-0.9718088E-02)
number of electron 84.0000199 magnetization
augmentation part 2.8649171 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.79691122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25242148
PAW double counting = 7229.43494197 -7159.26241364
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.88535490
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.79617102 eV
energy without entropy = -31.79617102 energy(sigma->0) = -31.79617102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5896668E-02 (-0.3643909E-02)
number of electron 84.0000199 magnetization
augmentation part 2.8636149 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.28417255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.21614930
PAW double counting = 7223.12173250 -7152.99651105
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -443.32041118
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80206769 eV
energy without entropy = -31.80206769 energy(sigma->0) = -31.80206769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1927172E-02 (-0.1529929E-02)
number of electron 84.0000199 magnetization
augmentation part 2.8622993 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.80037018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.24567880
PAW double counting = 7218.30299359 -7148.19769741
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.81574496
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80399486 eV
energy without entropy = -31.80399486 energy(sigma->0) = -31.80399486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8702381E-03 (-0.4517856E-03)
number of electron 84.0000199 magnetization
augmentation part 2.8624267 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.03748956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.26019787
PAW double counting = 7218.05126259 -7147.93573939
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.60424191
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80486510 eV
energy without entropy = -31.80486510 energy(sigma->0) = -31.80486510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2563966E-03 (-0.2712351E-03)
number of electron 84.0000199 magnetization
augmentation part 2.8629918 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.03998899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25678422
PAW double counting = 7220.24221697 -7150.12745636
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.59782264
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80512150 eV
energy without entropy = -31.80512150 energy(sigma->0) = -31.80512150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1630801E-03 (-0.6664556E-04)
number of electron 84.0000199 magnetization
augmentation part 2.8629603 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.99205535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25073919
PAW double counting = 7222.34033515 -7152.23540380
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.63004506
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80528458 eV
energy without entropy = -31.80528458 energy(sigma->0) = -31.80528458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3380966E-04 (-0.3986160E-04)
number of electron 84.0000199 magnetization
augmentation part 2.8627601 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.94014238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.24827589
PAW double counting = 7223.57407871 -7153.47182076
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.67685514
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80531839 eV
energy without entropy = -31.80531839 energy(sigma->0) = -31.80531839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2794808E-04 (-0.1485914E-04)
number of electron 84.0000199 magnetization
augmentation part 2.8627796 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.92422937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.24914203
PAW double counting = 7224.21107797 -7154.10539259
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.69708966
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80534633 eV
energy without entropy = -31.80534633 energy(sigma->0) = -31.80534633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8771754E-05 (-0.5877567E-05)
number of electron 84.0000199 magnetization
augmentation part 2.8628650 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.94398806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25075975
PAW double counting = 7224.66096241 -7154.55347816
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -442.68075633
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80535511 eV
energy without entropy = -31.80535511 energy(sigma->0) = -31.80535511
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8107
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 -48.0324 2 -48.0324 3 -99.0146 4 -75.2960 5 -92.9462
6 -92.9462 7 -92.9462 8 -92.9462 9 -92.9462 10 -92.9462
E-fermi : 1.6845 XC(G=0): -8.5077 alpha+bet : -8.7441
Fermi energy: 1.6844561973
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.2893 2.00000
3 -13.1218 2.00000
4 -13.1218 2.00000
5 -12.9651 2.00000
6 -12.4517 2.00000
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13 -11.4040 2.00000
14 -5.3252 2.00000
15 -5.3252 2.00000
16 -5.3252 2.00000
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19 -5.1942 2.00000
20 -4.5914 2.00000
21 -2.1496 2.00000
22 -2.1496 2.00000
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24 -1.7340 2.00000
25 -1.7340 2.00000
26 -1.2807 2.00000
27 -1.2806 2.00000
28 -1.2806 2.00000
29 -0.1873 2.00000
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31 -0.1872 2.00000
32 -0.0406 2.00000
33 -0.0405 2.00000
34 -0.0405 2.00000
35 0.0885 2.00000
36 0.0888 2.00000
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38 0.4148 2.00000
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40 0.4150 2.00000
41 1.4077 2.00000
42 1.4077 2.00000
43 2.3715 0.00000
44 6.6034 0.00000
45 6.6036 0.00000
46 6.6039 0.00000
47 6.8165 0.00000
48 6.9629 0.00000
49 7.6344 0.00000
50 8.2615 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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2 -18.2932 2.00000
3 -13.1331 2.00000
4 -13.1331 2.00000
5 -12.8937 2.00000
6 -12.5618 2.00000
7 -12.4265 2.00000
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10 -12.2110 2.00000
11 -12.2108 2.00000
12 -11.4250 2.00000
13 -11.4250 2.00000
14 -5.2589 2.00000
15 -5.2589 2.00000
16 -5.1901 2.00000
17 -5.1901 2.00000
18 -5.1771 2.00000
19 -5.1124 2.00000
20 -4.2575 2.00000
21 -2.6648 2.00000
22 -2.4122 2.00000
23 -2.4122 2.00000
24 -1.3453 2.00000
25 -1.2208 2.00000
26 -1.2208 2.00000
27 -1.1132 2.00000
28 -1.1131 2.00000
29 -0.7535 2.00000
30 -0.5600 2.00000
31 -0.5599 2.00000
32 -0.0609 2.00000
33 -0.0480 2.00000
34 -0.0479 2.00000
35 0.0188 2.00000
36 0.1116 2.00000
37 0.1117 2.00000
38 0.2195 2.00000
39 0.2197 2.00000
40 0.2623 2.00000
41 0.9855 2.00000
42 0.9855 2.00000
43 3.5269 0.00000
44 5.8563 0.00000
45 7.4582 0.00000
46 7.6146 0.00000
47 7.7172 0.00000
48 7.9237 0.00000
49 8.3830 0.00000
50 8.6457 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -18.3020 2.00000
2 -18.2929 2.00000
3 -13.1734 2.00000
4 -13.1202 2.00000
5 -12.8736 2.00000
6 -12.4662 2.00000
7 -12.4615 2.00000
8 -12.4615 2.00000
9 -12.2109 2.00000
10 -12.2109 2.00000
11 -12.2108 2.00000
12 -11.4882 2.00000
13 -11.4018 2.00000
14 -5.2385 2.00000
15 -5.2385 2.00000
16 -5.1514 2.00000
17 -5.1483 2.00000
18 -5.1483 2.00000
19 -5.1357 2.00000
20 -4.2775 2.00000
21 -2.4959 2.00000
22 -2.1199 2.00000
23 -2.1198 2.00000
24 -1.7382 2.00000
25 -1.5295 2.00000
26 -1.1961 2.00000
27 -1.1459 2.00000
28 -1.1459 2.00000
29 -0.6593 2.00000
30 -0.5260 2.00000
31 -0.5259 2.00000
32 -0.3320 2.00000
33 -0.1467 2.00000
34 -0.1465 2.00000
35 -0.1356 2.00000
36 -0.0705 2.00000
37 -0.0704 2.00000
38 0.1756 2.00000
39 0.3620 2.00000
40 0.3621 2.00000
41 0.3990 2.00000
42 1.4041 2.00000
43 4.0619 0.00000
44 6.9324 0.00000
45 7.4753 0.00000
46 7.5028 0.00000
47 7.7480 0.00000
48 8.0907 0.00000
49 8.3108 0.00000
50 8.5602 0.00000
k-point 4 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -18.2971 2.00000
2 -18.2970 2.00000
3 -13.1676 2.00000
4 -13.1323 2.00000
5 -12.8443 2.00000
6 -12.5278 2.00000
7 -12.4583 2.00000
8 -12.4315 2.00000
9 -12.2109 2.00000
10 -12.2108 2.00000
11 -12.2108 2.00000
12 -11.4778 2.00000
13 -11.4238 2.00000
14 -5.2005 2.00000
15 -5.1816 2.00000
16 -5.1664 2.00000
17 -5.1527 2.00000
18 -5.1215 2.00000
19 -5.1115 2.00000
20 -4.1385 2.00000
21 -2.6456 2.00000
22 -2.4060 2.00000
23 -2.0144 2.00000
24 -1.5404 2.00000
25 -1.4142 2.00000
26 -1.2771 2.00000
27 -1.1490 2.00000
28 -1.0637 2.00000
29 -0.7002 2.00000
30 -0.6673 2.00000
31 -0.6063 2.00000
32 -0.4382 2.00000
33 -0.3809 2.00000
34 -0.1944 2.00000
35 -0.0788 2.00000
36 -0.0459 2.00000
37 0.0177 2.00000
38 0.2135 2.00000
39 0.3360 2.00000
40 0.3631 2.00000
41 0.5207 2.00000
42 1.0079 2.00000
43 4.6649 0.00000
44 5.9486 0.00000
45 8.3145 0.00000
46 8.3843 0.00000
47 8.5491 0.00000
48 8.7501 0.00000
49 9.0046 0.00000
50 9.1076 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
17.376 -4.554 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.554 1.198 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 1.899 -0.000 -0.000 -2.241 0.000 0.000
0.000 -0.000 -0.000 1.899 -0.000 0.000 -2.241 0.000
0.000 -0.000 -0.000 -0.000 1.899 0.000 0.000 -2.241
-0.000 0.000 -2.241 0.000 0.000 2.583 -0.000 -0.000
-0.000 0.000 0.000 -2.241 0.000 -0.000 2.583 -0.000
-0.000 0.000 0.000 0.000 -2.241 -0.000 -0.000 2.583
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
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0.000 -0.000 0.008 0.000 -0.000 0.009 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.008 -0.000 0.000 0.009 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.008 0.000 -0.000 0.009 -0.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.006 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.006 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.004 0.000 0.000
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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 555.32015 555.32015 555.32015 0.00000 0.00000 0.00000
E(xc) -349.86805 -349.86805 -349.86805 0.00051 0.00051 0.00051
Local -716.59563 -716.59563 -716.59559 0.00664 0.00666 0.00666
n-local 531.38656 531.38862 527.74764 1.56555 -0.68400 0.68513
augment 107.71242 107.71242 107.71242 -0.00085 -0.00085 -0.00085
Kinetic 1186.82902 1186.83108 1176.00356 5.13478 -2.16844 2.18764
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5007259 0.5007259 0.5007259 0.0000000 -0.0000000 0.0000000
in kB 2.7766600 2.7766600 2.7766600 0.0000000 -0.0000000 0.0000000
external PRESSURE = 2.7766600 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 -.434E-18 0.217E-18 -.468E-18
-.116E-05 -.116E-05 -.160E-05 0.140E-13 0.933E-14 0.235E-13 0.108E-18 -.217E-18 0.203E-19
-.395E-13 -.393E-14 0.990E-14 0.111E-15 0.000E+00 0.580E-13 -.106E-20 -.148E-20 0.000E+00
0.205E-11 0.503E-12 0.133E-11 0.137E-13 -.142E-13 0.598E-20 0.847E-21 0.424E-21 0.000E+00
-.616E+02 0.424E-03 0.433E-03 0.624E+02 0.000E+00 -.518E-15 -.810E+00 -.130E-17 0.121E-16
0.616E+02 -.424E-03 -.433E-03 -.624E+02 0.000E+00 0.206E-15 0.810E+00 0.304E-17 -.347E-17
0.429E-03 0.429E-03 -.616E+02 -.116E-13 0.178E-14 0.624E+02 0.434E-17 -.260E-17 -.810E+00
-.429E-03 -.429E-03 0.616E+02 0.709E-14 0.888E-15 -.624E+02 0.260E-17 -.260E-17 0.810E+00
0.424E-03 -.616E+02 0.433E-03 -.119E-14 0.624E+02 -.348E-14 0.867E-18 -.810E+00 0.139E-16
-.424E-03 0.616E+02 -.433E-03 0.564E-14 -.624E+02 0.310E-14 0.867E-18 0.810E+00 -.173E-17
-----------------------------------------------------------------------------------------------
-.260E-11 -.119E-10 0.163E-11 -.733E-16 0.000E+00 -.748E-14 0.867E-17 0.000E+00 -.989E-16
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 0.006594 0.000000 0.000000
7.94906 5.24710 5.24710 -0.006594 0.000000 0.000000
5.24710 5.24710 2.54514 -0.000000 0.000000 0.006594
5.24710 5.24710 7.94906 0.000000 0.000000 -0.006594
5.24710 2.54514 5.24710 0.000000 0.006594 0.000000
5.24710 7.94906 5.24710 -0.000000 -0.006594 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -31.8053551067 eV
energy without entropy= -31.8053551067 energy(sigma->0) = -31.80535511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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
total amount of memory used by VASP MPI-rank0 32398. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1158. kBytes
fftplans : 281. kBytes
grid : 448. kBytes
one-center: 31. kBytes
wavefun : 480. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2.877
User time (sec): 2.278
System time (sec): 0.599
Elapsed time (sec): 6.446
Maximum memory used (kb): 68728.
Average memory used (kb): N/A
Minor page faults: 6217
Major page faults: 60
Voluntary context switches: 81247