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 2022.12.29 16:31:44
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
PREC = Normal
ENCUT = 500
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 1000
METAGGA = MBJ
LASPH = .TRUE.
LMIXTAU = .TRUE.
ALGO = Damped
TIME = 0.4
ISPIN = 2
INIWAV = 1
ISTART = 0
NBANDS = 150
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.34 0.99
NPAR = 64
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| 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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE In_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ag 02Apr2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0019 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0030 (will be added to EATOM!!)
POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
positions in direct lattice
No initial velocities read in
METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000
CMBJA = -0.0120
CMBJB = 1.0230
CMBJE = 0.5000
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: 6 6 6
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.015881790 0.015881790 0.015881790 0.166666667 0.000000000 0.000000000
0.015881790 -0.015881790 0.015881790 0.000000000 0.166666667 0.000000000
0.015881790 0.015881790 -0.015881790 0.000000000 0.000000000 0.166666667
Length of vectors
0.027508066 0.027508066 0.027508066
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 16 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.166667 0.000000 0.000000 8.000000
0.333333 0.000000 0.000000 8.000000
0.500000 0.000000 0.000000 4.000000
0.166667 0.166667 0.000000 6.000000
0.333333 0.166667 0.000000 24.000000
0.500000 0.166667 0.000000 24.000000
-0.333333 0.166667 0.000000 24.000000
-0.166667 0.166667 0.000000 12.000000
0.333333 0.333333 0.000000 6.000000
0.500000 0.333333 0.000000 24.000000
-0.333333 0.333333 0.000000 12.000000
0.500000 0.500000 0.000000 3.000000
0.500000 0.333333 0.166667 24.000000
-0.333333 0.333333 0.166667 24.000000
-0.333333 0.500000 0.166667 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.015882 0.015882 0.015882 8.000000
-0.031764 0.031764 0.031764 8.000000
-0.047645 0.047645 0.047645 4.000000
0.000000 0.000000 0.031764 6.000000
-0.015882 0.015882 0.047645 24.000000
-0.031764 0.031764 0.063527 24.000000
0.047645 -0.047645 -0.015882 24.000000
0.031764 -0.031764 0.000000 12.000000
0.000000 0.000000 0.063527 6.000000
-0.015882 0.015882 0.079409 24.000000
0.063527 -0.063527 0.000000 12.000000
0.000000 0.000000 0.095291 3.000000
0.000000 0.031764 0.063527 24.000000
0.079409 -0.047645 -0.015882 24.000000
0.095291 -0.063527 -0.000000 12.000000
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 150. Now, NBANDS = 192. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 16 k-points in BZ NKDIM = 16 number of bands NBANDS= 192
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 = 74088
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 13018
dimension x,y,z NGX = 42 NGY = 42 NGZ = 42
dimension x,y,z NGXF= 84 NGYF= 84 NGZF= 84
support grid NGXF= 84 NGYF= 84 NGZF= 84
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 9.41, 9.41, 9.41 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.82, 18.82, 18.82 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 = T aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 13.53 13.53 13.53*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 1000; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 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 = 0.13E-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 = F 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 150
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 : 500.00
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 0.005
-0.01588179 0.01588179 0.01588179 0.037
-0.03176358 0.03176358 0.03176358 0.037
-0.04764537 0.04764537 0.04764537 0.019
0.00000000 0.00000000 0.03176358 0.028
-0.01588179 0.01588179 0.04764537 0.111
-0.03176358 0.03176358 0.06352716 0.111
0.04764537 -0.04764537 -0.01588179 0.111
0.03176358 -0.03176358 0.00000000 0.056
0.00000000 0.00000000 0.06352716 0.028
-0.01588179 0.01588179 0.07940895 0.111
0.06352716 -0.06352716 0.00000000 0.056
0.00000000 0.00000000 0.09529074 0.014
0.00000000 0.03176358 0.06352716 0.111
0.07940895 -0.04764537 -0.01588179 0.111
0.09529074 -0.06352716 -0.00000000 0.056
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.005
0.16666667 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.037
0.50000000 0.00000000 0.00000000 0.019
0.16666667 0.16666667 0.00000000 0.028
0.33333333 0.16666667 0.00000000 0.111
0.50000000 0.16666667 0.00000000 0.111
-0.33333333 0.16666667 0.00000000 0.111
-0.16666667 0.16666667 0.00000000 0.056
0.33333333 0.33333333 0.00000000 0.028
0.50000000 0.33333333 0.00000000 0.111
-0.33333333 0.33333333 0.00000000 0.056
0.50000000 0.50000000 0.00000000 0.014
0.50000000 0.33333333 0.16666667 0.111
-0.33333333 0.33333333 0.16666667 0.111
-0.33333333 0.50000000 0.16666667 0.056
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75747178 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: 7391
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 7381
k-point 3 : 0.3333 0.0000 0.0000 plane waves: 7357
k-point 4 : 0.5000 0.0000 0.0000 plane waves: 7336
k-point 5 : 0.1667 0.1667 0.0000 plane waves: 7367
k-point 6 : 0.3333 0.1667 0.0000 plane waves: 7338
k-point 7 : 0.5000 0.1667 0.0000 plane waves: 7331
k-point 8 : -0.3333 0.1667 0.0000 plane waves: 7343
k-point 9 : -0.1667 0.1667 0.0000 plane waves: 7359
k-point 10 : 0.3333 0.3333 0.0000 plane waves: 7311
k-point 11 : 0.5000 0.3333 0.0000 plane waves: 7338
k-point 12 : -0.3333 0.3333 0.0000 plane waves: 7320
k-point 13 : 0.5000 0.5000 0.0000 plane waves: 7344
k-point 14 : 0.5000 0.3333 0.1667 plane waves: 7334
k-point 15 : -0.3333 0.3333 0.1667 plane waves: 7326
k-point 16 : -0.3333 0.5000 0.1667 plane waves: 7340
maximum and minimum number of plane-waves per node : 7391 7311
maximum number of plane-waves: 7391
maximum index in each direction:
IXMAX= 13 IYMAX= 13 IZMAX= 13
IXMIN= -14 IYMIN= -14 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 56 to avoid them
WARNING: aliasing errors must be expected set NGY to 56 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 147818. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 69607. kBytes
fftplans : 766. kBytes
grid : 12337. kBytes
one-center: 311. kBytes
wavefun : 34797. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 27 NGZ = 27
(NGX = 84 NGY = 84 NGZ = 84)
gives a total of 19683 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 597 (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) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 16128
total energy-change (2. order) : 0.3303665E+04 (-0.4566334E+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 = -1662.32392299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 5195.67160377 -3485.51647609
entropy T*S EENTRO = -0.01049887
eigenvalues EBANDS = 1513.23544582
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 3303.66514688 eV
energy without entropy = 3303.67564575 energy(sigma->0) = 3303.67039632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 20608
total energy-change (2. order) :-0.3828360E+03 (-0.3507945E+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 = -1662.32392299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 5195.67160377 -3485.51647609
entropy T*S EENTRO = -0.01184001
eigenvalues EBANDS = 1130.40076432
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2920.82912424 eV
energy without entropy = 2920.84096425 energy(sigma->0) = 2920.83504424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 20480
total energy-change (2. order) :-0.7003949E+02 (-0.6651877E+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 = -1662.32392299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 5195.67160377 -3485.51647609
entropy T*S EENTRO = -0.01228772
eigenvalues EBANDS = 1060.36171814
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2850.78963035 eV
energy without entropy = 2850.80191807 energy(sigma->0) = 2850.79577421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 21696
total energy-change (2. order) :-0.1330932E+02 (-0.1310245E+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 = -1662.32392299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 5195.67160377 -3485.51647609
entropy T*S EENTRO = -0.01642931
eigenvalues EBANDS = 1047.05654146
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2837.48031208 eV
energy without entropy = 2837.49674138 energy(sigma->0) = 2837.48852673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 23936
total energy-change (2. order) :-0.3147992E+01 (-0.3122072E+01)
number of electron 83.9999994 magnetization -1.4924594
augmentation part 9.8460877 magnetization 0.3537630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1662.32392299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.24281556
PAW double counting = 5195.67160377 -3485.51647609
entropy T*S EENTRO = -0.01584035
eigenvalues EBANDS = 1043.90796001
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2834.33231959 eV
energy without entropy = 2834.34815993 energy(sigma->0) = 2834.34023976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7739753E+03 (-0.4862388E+03)
number of electron 83.9999995 magnetization -0.8610447
augmentation part 7.7794804 magnetization 0.3471186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1662.02745569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.73769728
PAW double counting = 131527.23289466 -129725.38782144
entropy T*S EENTRO = -0.00676757
eigenvalues EBANDS = 357.44112598
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2060.35701668 eV
energy without entropy = 2060.36378425 energy(sigma->0) = 2060.36040046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 1.0586
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3851310E+03 (-0.2270205E+03)
number of electron 83.9999997 magnetization -0.0000000
augmentation part 5.1182632 magnetization 0.2551126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1616.16689478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.58459552
PAW double counting = 75333.50053961 -73561.09194687
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -352.44533613
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1675.22600057 eV
energy without entropy = 1675.22600057 energy(sigma->0) = 1675.22600057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 1.1504
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1346527E+03 (-0.4402873E+02)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.7126823 magnetization 0.1852156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1612.89349692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.33920639
PAW double counting = 21617.95694527 -19864.77058705
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -503.91060745
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1540.57327104 eV
energy without entropy = 1540.57327104 energy(sigma->0) = 1540.57327104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.2183
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2394238E+02 (-0.1327578E+02)
number of electron 84.0000000 magnetization -0.0000000
augmentation part 3.3874626 magnetization 0.1228052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1663.30249121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.30827758
PAW double counting = 9179.50558242 -7455.78847688
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -474.94381626
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1516.63088644 eV
energy without entropy = 1516.63088644 energy(sigma->0) = 1516.63088644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
CMBJ = 1.2625
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6281730E+01 (-0.6995665E+01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4531881 magnetization 0.0828616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1692.99829983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.71867946
PAW double counting = 7563.33196529 -5852.50627638
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -448.04872263
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1510.34915671 eV
energy without entropy = 1510.34915671 energy(sigma->0) = 1510.34915671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
CMBJ = 1.2978
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2438756E+01 (-0.2806547E+01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.5342243 magnetization 0.0604414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1698.60219476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.17313820
PAW double counting = 8127.13293512 -6417.01779836
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -439.62749038
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.91040061 eV
energy without entropy = 1507.91040061 energy(sigma->0) = 1507.91040061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
CMBJ = 1.3217
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2373092E+00 (-0.1126057E+01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.5538201 magnetization 0.0460921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1697.46643504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.50490765
PAW double counting = 9261.23136022 -7549.18647992
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -436.26207230
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.67309140 eV
energy without entropy = 1507.67309140 energy(sigma->0) = 1507.67309140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
CMBJ = 1.3342
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2678702E+00 (-0.5417538E+00)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.5370289 magnetization 0.0354554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1699.66895755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.06236754
PAW double counting = 10238.16645475 -8525.55732441
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -430.91338950
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.94096163 eV
energy without entropy = 1507.94096163 energy(sigma->0) = 1507.94096163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
CMBJ = 1.3393
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2930950E+00 (-0.2228983E+00)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.5130188 magnetization 0.0269968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1705.37040829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.57129200
PAW double counting = 10772.98614993 -9061.21510528
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -423.58968248
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.23405666 eV
energy without entropy = 1508.23405666 energy(sigma->0) = 1508.23405666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
CMBJ = 1.3410
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2481251E+00 (-0.8011840E-01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4955002 magnetization 0.0202869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1711.31280699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.30494501
PAW double counting = 10957.10634028 -9246.51075140
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -416.95735595
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.48218175 eV
energy without entropy = 1508.48218175 energy(sigma->0) = 1508.48218175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
CMBJ = 1.3416
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1493744E+00 (-0.3244081E-01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4872556 magnetization 0.0151604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1715.38657356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04062310
PAW double counting = 10978.29558593 -9268.54604070
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -412.62384942
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.63155615 eV
energy without entropy = 1508.63155615 energy(sigma->0) = 1508.63155615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
CMBJ = 1.3424
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6806457E-01 (-0.1422407E-01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4857644 magnetization 0.0114329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.37393637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.36286842
PAW double counting = 10959.55536515 -9250.21803367
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -410.47845360
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.69962072 eV
energy without entropy = 1508.69962072 energy(sigma->0) = 1508.69962072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
CMBJ = 1.3434
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3553583E-01 (-0.6288628E-02)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4870182 magnetization 0.0087303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.02864001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.34869275
PAW double counting = 10948.77499234 -9239.57356327
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.63813606
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.73515655 eV
energy without entropy = 1508.73515655 energy(sigma->0) = 1508.73515655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
CMBJ = 1.3445
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3286934E-01 (-0.2953995E-02)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4882906 magnetization 0.0067048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.12178129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.20201752
PAW double counting = 10953.84620250 -9244.67022462
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.33999902
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.76802588 eV
energy without entropy = 1508.76802588 energy(sigma->0) = 1508.76802588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
CMBJ = 1.3454
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3828409E-01 (-0.1558208E-02)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4889984 magnetization 0.0051622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.09806225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.06183887
PAW double counting = 10969.78615157 -9260.61363612
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.18179290
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.80630997 eV
energy without entropy = 1508.80630997 energy(sigma->0) = 1508.80630997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
CMBJ = 1.3460
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4183061E-01 (-0.8991895E-03)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4895037 magnetization 0.0039869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.14204172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.97619687
PAW double counting = 10989.98969851 -9280.82575153
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.00177234
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.84814058 eV
energy without entropy = 1508.84814058 energy(sigma->0) = 1508.84814058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
CMBJ = 1.3464
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4028545E-01 (-0.5039048E-03)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4901068 magnetization 0.0030987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.27536739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.93848489
PAW double counting = 11009.53961403 -9300.38943176
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.77668455
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.88842603 eV
energy without entropy = 1508.88842603 energy(sigma->0) = 1508.88842603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
CMBJ = 1.3466
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3426306E-01 (-0.2668277E-03)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4907976 magnetization 0.0024313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.44823254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.92485244
PAW double counting = 11025.89447189 -9316.75770380
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.54250971
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.92268909 eV
energy without entropy = 1508.92268909 energy(sigma->0) = 1508.92268909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
CMBJ = 1.3468
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2610497E-01 (-0.1431762E-03)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4914174 magnetization 0.0019241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.60724902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.91620348
PAW double counting = 11038.29621831 -9329.16918003
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.33900948
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.94879405 eV
energy without entropy = 1508.94879405 energy(sigma->0) = 1508.94879405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
CMBJ = 1.3470
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1827419E-01 (-0.8138265E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4918779 magnetization 0.0015299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.72487163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90439461
PAW double counting = 11047.10219513 -9337.98074963
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.18571104
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.96706825 eV
energy without entropy = 1508.96706825 energy(sigma->0) = 1508.96706825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
CMBJ = 1.3471
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1236655E-01 (-0.4867520E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4921971 magnetization 0.0012178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.80155413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.88947706
PAW double counting = 11053.15311435 -9344.03426376
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.07914951
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.97943480 eV
energy without entropy = 1508.97943480 energy(sigma->0) = 1508.97943480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
CMBJ = 1.3472
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8691612E-02 (-0.3013902E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4924358 magnetization 0.0009723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.85173611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.87454368
PAW double counting = 11057.31595136 -9348.19824349
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.00419983
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.98812641 eV
energy without entropy = 1508.98812641 energy(sigma->0) = 1508.98812641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
CMBJ = 1.3473
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6685560E-02 (-0.1912416E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4926324 magnetization 0.0007826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.88962284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.86218103
PAW double counting = 11060.28981948 -9351.17297056
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.94640594
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.99481197 eV
energy without entropy = 1508.99481197 energy(sigma->0) = 1508.99481197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
CMBJ = 1.3473
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5507761E-02 (-0.1224136E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4927912 magnetization 0.0006336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.92220998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.85328699
PAW double counting = 11062.54823266 -9353.43244251
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.89835823
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.00031973 eV
energy without entropy = 1509.00031973 energy(sigma->0) = 1509.00031973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
CMBJ = 1.3474
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4550981E-02 (-0.7792690E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4929095 magnetization 0.0005121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.95018445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84737553
PAW double counting = 11064.36051872 -9355.24592456
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.85872533
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.00487071 eV
energy without entropy = 1509.00487071 energy(sigma->0) = 1509.00487071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
CMBJ = 1.3474
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3627288E-02 (-0.4932853E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4929943 magnetization 0.0004123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.97248021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84341416
PAW double counting = 11065.85245053 -9356.73895075
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.82774653
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.00849800 eV
energy without entropy = 1509.00849800 energy(sigma->0) = 1509.00849800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2796568E-02 (-0.3123240E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4930587 magnetization 0.0003322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.98920533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84052309
PAW double counting = 11067.07330362 -9357.96065798
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.80447964
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01129457 eV
energy without entropy = 1509.01129457 energy(sigma->0) = 1509.01129457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2132612E-02 (-0.1988268E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4931108 magnetization 0.0002686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.00165092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83822210
PAW double counting = 11068.04790662 -9358.93587877
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.78698265
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01342718 eV
energy without entropy = 1509.01342718 energy(sigma->0) = 1509.01342718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1631390E-02 (-0.1275772E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4931528 magnetization 0.0002172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.01111733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83632351
PAW double counting = 11068.80455412 -9359.69296914
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.77354339
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01505857 eV
energy without entropy = 1509.01505857 energy(sigma->0) = 1509.01505857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1250969E-02 (-0.8244501E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4931860 magnetization 0.0001754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.01841468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83476657
PAW double counting = 11069.37996252 -9360.26870083
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.76311484
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01630954 eV
energy without entropy = 1509.01630954 energy(sigma->0) = 1509.01630954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9613766E-03 (-0.5355170E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932121 magnetization 0.0001415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.02409221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83353331
PAW double counting = 11069.81398723 -9360.70296825
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.75499995
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01727091 eV
energy without entropy = 1509.01727091 energy(sigma->0) = 1509.01727091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7393181E-03 (-0.3491885E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932318 magnetization 0.0001139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.02852177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83259218
PAW double counting = 11070.14258764 -9361.03175264
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.74870597
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01801023 eV
energy without entropy = 1509.01801023 energy(sigma->0) = 1509.01801023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5656442E-03 (-0.2285614E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932469 magnetization 0.0000915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.03192177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83188035
PAW double counting = 11070.39355408 -9361.28285531
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.74389228
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01857588 eV
energy without entropy = 1509.01857588 energy(sigma->0) = 1509.01857588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4343721E-03 (-0.1501269E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932586 magnetization 0.0000736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.03453101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83133558
PAW double counting = 11070.58658633 -9361.47598986
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.74020159
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01901025 eV
energy without entropy = 1509.01901025 energy(sigma->0) = 1509.01901025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3353953E-03 (-0.9890604E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932676 magnetization 0.0000591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.03653889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83091200
PAW double counting = 11070.73594194 -9361.62542357
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73735663
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01934564 eV
energy without entropy = 1509.01934564 energy(sigma->0) = 1509.01934564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2593051E-03 (-0.6534788E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932747 magnetization 0.0000475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.03807926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83058240
PAW double counting = 11070.85221542 -9361.74175546
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73516895
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01960495 eV
energy without entropy = 1509.01960495 energy(sigma->0) = 1509.01960495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2014891E-03 (-0.4328237E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932801 magnetization 0.0000381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.03927274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83032913
PAW double counting = 11070.94313666 -9361.83272027
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73347714
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01980644 eV
energy without entropy = 1509.01980644 energy(sigma->0) = 1509.01980644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1553489E-03 (-0.2873777E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932845 magnetization 0.0000308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04017731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83013107
PAW double counting = 11071.01443922 -9361.90405451
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73218748
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01996179 eV
energy without entropy = 1509.01996179 energy(sigma->0) = 1509.01996179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1222363E-03 (-0.1910966E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932875 magnetization 0.0000245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04089813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82997859
PAW double counting = 11071.07039383 -9361.96003507
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73116600
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02008402 eV
energy without entropy = 1509.02008402 energy(sigma->0) = 1509.02008402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9292346E-04 (-0.1274481E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932904 magnetization 0.0000199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04142180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82985776
PAW double counting = 11071.11452316 -9362.00418141
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73041156
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02017695 eV
energy without entropy = 1509.02017695 energy(sigma->0) = 1509.02017695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7504344E-04 (-0.8514003E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932921 magnetization 0.0000158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04186530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82976740
PAW double counting = 11071.14921639 -9362.03889008
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72978723
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02025199 eV
energy without entropy = 1509.02025199 energy(sigma->0) = 1509.02025199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5598796E-04 (-0.5728729E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932939 magnetization 0.0000128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04216964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82969281
PAW double counting = 11071.17669688 -9362.06637914
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72934373
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02030798 eV
energy without entropy = 1509.02030798 energy(sigma->0) = 1509.02030798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4588084E-04 (-0.3883831E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932950 magnetization 0.0000102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04243714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82963791
PAW double counting = 11071.19837060 -9362.08806164
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72896667
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02035386 eV
energy without entropy = 1509.02035386 energy(sigma->0) = 1509.02035386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3456429E-04 (-0.2643271E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932960 magnetization 0.0000082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04262460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82959281
PAW double counting = 11071.21557756 -9362.10527304
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72869511
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02038842 eV
energy without entropy = 1509.02038842 energy(sigma->0) = 1509.02038842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2766060E-04 (-0.1767144E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932968 magnetization 0.0000066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04277869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82955872
PAW double counting = 11071.22923950 -9362.11893942
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72847483
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02041608 eV
energy without entropy = 1509.02041608 energy(sigma->0) = 1509.02041608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2164628E-04 (-0.1157777E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932974 magnetization 0.0000053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04289761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82953157
PAW double counting = 11071.24009344 -9362.12979593
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72830453
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02043773 eV
energy without entropy = 1509.02043773 energy(sigma->0) = 1509.02043773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1680446E-04 (-0.7672341E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932979 magnetization 0.0000042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04298691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82951025
PAW double counting = 11071.24876639 -9362.13847070
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72817529
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02045453 eV
energy without entropy = 1509.02045453 energy(sigma->0) = 1509.02045453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1339497E-04 (-0.5175895E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932982 magnetization 0.0000034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04305909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82949374
PAW double counting = 11071.25568588 -9362.14539156
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72807184
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02046793 eV
energy without entropy = 1509.02046793 energy(sigma->0) = 1509.02046793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1047730E-04 (-0.3476480E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932985 magnetization 0.0000027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04311415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82948061
PAW double counting = 11071.26122219 -9362.15092856
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72799247
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02047841 eV
energy without entropy = 1509.02047841 energy(sigma->0) = 1509.02047841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8251022E-05 (-0.2332865E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932988 magnetization 0.0000022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04315700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82947035
PAW double counting = 11071.26565869 -9362.15536557
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72793062
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02048666 eV
energy without entropy = 1509.02048666 energy(sigma->0) = 1509.02048666
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8749
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)
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E-fermi : 2.1965 XC(G=0): -6.3533 alpha+bet : -8.7441
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spin component 1
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k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.479 -4.839 -0.000 -0.000 -0.000 0.000 0.000 0.000
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0.000 -0.000 -2.898 0.000 0.000 3.521 -0.000 -0.000
0.000 -0.000 0.000 -2.898 0.000 -0.000 3.521 -0.000
0.000 -0.000 0.000 0.000 -2.898 -0.000 -0.000 3.521
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pseudopotential strength for first ion, spin component: 2
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0.000 -0.000 -2.898 0.000 0.000 3.521 -0.000 -0.000
0.000 -0.000 0.000 -2.898 0.000 -0.000 3.521 -0.000
0.000 -0.000 0.000 0.000 -2.898 -0.000 -0.000 3.521
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total augmentation occupancy for first ion, spin component: 1
2.083 0.233 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.233 0.082 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 2.124 -0.000 0.000 0.026 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 2.124 -0.000 -0.000 0.026 -0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 2.124 0.000 -0.000 0.026 0.000 0.000 0.000 0.000 0.000
0.000 -0.000 0.026 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 0.026 -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 0.026 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 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 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.003 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 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.003
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 573.01440 573.01440 573.01440 0.00000 0.00000 0.00000
E(xc) -161.72990 -161.72990 -161.72990 -0.00000 -0.00000 -0.00000
Local -737.44608 -737.44608 -737.44608 0.00006 0.00006 0.00006
n-local 491.17538 491.66858 489.47780 0.79175 -0.72172 0.53143
augment 40.52573 40.52573 40.52573 -0.00004 -0.00004 -0.00004
Kinetic 1192.84455 1194.51212 1187.59270 2.59600 -2.39016 1.75692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 87.3241871 87.3241871 87.3241871 -0.0000000 -0.0000000 -0.0000000
in kB 484.2361265 484.2361265 484.2361265 -0.0000000 -0.0000000 -0.0000000
external PRESSURE = 484.2361265 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
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
-----------------------------------------------------------------------------------------------
-.683E-10 -.688E-10 -.498E-07 -.132E-13 -.933E-14 -.229E-13 0.000E+00 -.217E-18 -.271E-19
0.670E-10 0.708E-10 0.498E-07 0.140E-13 0.933E-14 0.235E-13 0.542E-19 0.542E-19 0.271E-19
-.492E-13 -.365E-13 -.750E-13 0.111E-15 0.000E+00 0.580E-13 0.517E-25 -.517E-25 0.517E-25
-.809E-12 -.167E-11 0.839E-12 0.137E-13 -.142E-13 0.598E-20 0.000E+00 0.000E+00 0.000E+00
-.615E+02 -.447E-05 -.492E-05 0.624E+02 0.000E+00 -.518E-15 -.133E+01 0.000E+00 -.173E-17
0.615E+02 0.447E-05 0.492E-05 -.624E+02 0.000E+00 0.206E-15 0.133E+01 -.347E-17 0.000E+00
-.509E-05 -.509E-05 -.615E+02 -.116E-13 0.178E-14 0.624E+02 0.520E-17 0.867E-17 -.133E+01
0.509E-05 0.509E-05 0.615E+02 0.709E-14 0.888E-15 -.624E+02 -.173E-17 -.173E-17 0.133E+01
-.447E-05 -.615E+02 -.492E-05 -.119E-14 0.624E+02 -.348E-14 -.520E-17 -.133E+01 0.694E-17
0.447E-05 0.615E+02 0.492E-05 0.564E-14 -.624E+02 0.310E-14 0.000E+00 0.133E+01 -.694E-17
-----------------------------------------------------------------------------------------------
-.114E-10 -.952E-11 0.548E-11 -.733E-16 0.000E+00 -.748E-14 0.220E-15 0.000E+00 0.000E+00
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 -0.431999 0.000000 0.000000
7.94906 5.24710 5.24710 0.431999 0.000000 0.000000
5.24710 5.24710 2.54514 0.000000 0.000000 -0.431999
5.24710 5.24710 7.94906 0.000000 0.000000 0.431999
5.24710 2.54514 5.24710 0.000000 -0.431999 0.000000
5.24710 7.94906 5.24710 0.000000 0.431999 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1509.0204866571 eV
energy without entropy= 1509.0204866571 energy(sigma->0) = 1509.02048666
--------------------------------------------------------------------------------------------------------
CMBJ = 1.3476
--------------------------------------------------------------------------------------------------------
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 1.962 5.831 0.151 7.945
2 1.962 5.831 0.151 7.945
3 0.498 0.449 9.946 10.893
4 0.095 0.083 9.218 9.396
5 1.315 2.940 0.008 4.262
6 1.315 2.940 0.008 4.262
7 1.316 2.927 0.008 4.251
8 1.316 2.927 0.008 4.251
9 1.315 2.944 0.008 4.267
10 1.315 2.944 0.008 4.267
--------------------------------------------------
tot 12.41 29.82 19.51 61.74
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 147818. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 69607. kBytes
fftplans : 766. kBytes
grid : 12337. kBytes
one-center: 311. kBytes
wavefun : 34797. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 815.621
User time (sec): 801.697
System time (sec): 13.924
Elapsed time (sec): 848.873
Maximum memory used (kb): 391048.
Average memory used (kb): N/A
Minor page faults: 406911
Major page faults: 63
Voluntary context switches: 558489