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 14:30:08
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 = 75
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: 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
-----------------------------------------------------------------------------
| |
| 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 = 75. Now, NBANDS = 128. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 128
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 = 0.20E-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 86
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 0.037
-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: 7391
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7357
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 7311
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 7320
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= -13 IYMIN= -13 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 54 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 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 67505. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 18292. kBytes
fftplans : 766. kBytes
grid : 12337. kBytes
one-center: 311. kBytes
wavefun : 5799. 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 : 3072
total energy-change (2. order) : 0.3282749E+04 (-0.4501165E+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 = -0.00447613
eigenvalues EBANDS = 1492.31338947
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 3282.74911327 eV
energy without entropy = 3282.75358940 energy(sigma->0) = 3282.75135133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.3880808E+03 (-0.3683797E+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 = -0.01077458
eigenvalues EBANDS = 1104.23892750
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2894.66835285 eV
energy without entropy = 2894.67912743 energy(sigma->0) = 2894.67374014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.5142028E+02 (-0.4962009E+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 = -0.00199747
eigenvalues EBANDS = 1052.80986721
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2843.24806967 eV
energy without entropy = 2843.25006714 energy(sigma->0) = 2843.24906840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.8602380E+01 (-0.8470741E+01)
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 = -0.01433347
eigenvalues EBANDS = 1044.21982334
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2834.64568981 eV
energy without entropy = 2834.66002327 energy(sigma->0) = 2834.65285654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.3427805E+00 (-0.3392379E+00)
number of electron 83.9999994 magnetization -0.8602877
augmentation part 9.8515816 magnetization 0.3340006
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 = -0.01431293
eigenvalues EBANDS = 1043.87702231
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2834.30290931 eV
energy without entropy = 2834.31722224 energy(sigma->0) = 2834.31006577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7716762E+03 (-0.5194176E+03)
number of electron 83.9999996 magnetization -0.9733465
augmentation part 7.3582960 magnetization 0.3589251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1657.56435927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.11405650
PAW double counting = 132634.82220959 -130832.55027549
entropy T*S EENTRO = -0.00737402
eigenvalues EBANDS = 355.19572585
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2062.62674204 eV
energy without entropy = 2062.63411606 energy(sigma->0) = 2062.63042905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 1.0579
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4012910E+03 (-0.2200149E+03)
number of electron 83.9999998 magnetization -0.0000000
augmentation part 4.5558299 magnetization 0.2585844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1601.06882643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.93408347
PAW double counting = 79299.22909029 -77528.37429977
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -383.22872023
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1661.33576411 eV
energy without entropy = 1661.33576411 energy(sigma->0) = 1661.33576411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 1.1625
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1184390E+03 (-0.4469056E+02)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.6586774 magnetization 0.1661648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1620.32215805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.86224231
PAW double counting = 22812.37235996 -21067.70872690
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -490.15875447
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1542.89677365 eV
energy without entropy = 1542.89677365 energy(sigma->0) = 1542.89677365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.2299
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2325244E+02 (-0.1619092E+02)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4907968 magnetization 0.0983103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1701.61039159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.83803075
PAW double counting = 9871.76847755 -8155.01314595
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -431.19044630
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1519.64433526 eV
energy without entropy = 1519.64433526 energy(sigma->0) = 1519.64433526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
CMBJ = 1.2672
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9137655E+01 (-0.6678348E+01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4976504 magnetization 0.0617550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1710.32244150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28765291
PAW double counting = 8171.77255516 -6462.27856011
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -428.80433707
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1510.50668019 eV
energy without entropy = 1510.50668019 energy(sigma->0) = 1510.50668019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
CMBJ = 1.2933
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3132141E+01 (-0.2267637E+01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.5210305 magnetization 0.0432329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1691.54782222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.48630812
PAW double counting = 8625.66384934 -6913.46764482
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -446.61196241
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.37453880 eV
energy without entropy = 1507.37453880 energy(sigma->0) = 1507.37453880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
CMBJ = 1.3117
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3448967E+00 (-0.1362018E+01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.5258774 magnetization 0.0314651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1686.40736819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58507662
PAW double counting = 9442.60001217 -7728.74147887
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -448.85841046
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.02964206 eV
energy without entropy = 1507.02964206 energy(sigma->0) = 1507.02964206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
CMBJ = 1.3251
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3128744E+00 (-0.6258888E+00)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.5014977 magnetization 0.0234770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1695.23947215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.25347568
PAW double counting = 10055.62535726 -8342.81721860
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -437.33143654
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.34251644 eV
energy without entropy = 1507.34251644 energy(sigma->0) = 1507.34251644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
CMBJ = 1.3338
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5247823E+00 (-0.2349723E+00)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4776511 magnetization 0.0178878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1705.36838702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.40659003
PAW double counting = 10417.87364655 -8706.88177866
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -425.01458298
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.86729871 eV
energy without entropy = 1507.86729871 energy(sigma->0) = 1507.86729871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
CMBJ = 1.3384
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3845644E+00 (-0.9245094E-01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4746441 magnetization 0.0138771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1711.70241339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.66277529
PAW double counting = 10635.75617828 -8925.93299853
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -417.38348937
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.25186308 eV
energy without entropy = 1508.25186308 energy(sigma->0) = 1508.25186308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
CMBJ = 1.3406
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2222507E+00 (-0.3901075E-01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4840906 magnetization 0.0108472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1714.94020917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.66921951
PAW double counting = 10778.31729867 -9068.90500734
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -413.51899865
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.47411381 eV
energy without entropy = 1508.47411381 energy(sigma->0) = 1508.47411381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
CMBJ = 1.3416
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1219923E+00 (-0.1626185E-01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4909462 magnetization 0.0083104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1716.44791139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.51897251
PAW double counting = 10868.40883148 -9159.03651185
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -411.69908539
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.59610616 eV
energy without entropy = 1508.59610616 energy(sigma->0) = 1508.59610616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
CMBJ = 1.3425
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6506930E-01 (-0.6607532E-02)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4908853 magnetization 0.0062121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1716.98977762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.34064370
PAW double counting = 10918.12168206 -9208.72937345
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -410.93381002
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.66117546 eV
energy without entropy = 1508.66117546 energy(sigma->0) = 1508.66117546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
CMBJ = 1.3435
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4103870E-01 (-0.3430517E-02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4883298 magnetization 0.0046152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.12973398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.19502817
PAW double counting = 10942.68296644 -9233.32171509
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -410.57614218
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.70221416 eV
energy without entropy = 1508.70221416 energy(sigma->0) = 1508.70221416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
CMBJ = 1.3445
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4366578E-01 (-0.1981989E-02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4873972 magnetization 0.0034904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.32378866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.09552693
PAW double counting = 10957.21762961 -9247.92841421
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -410.16688452
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.74587994 eV
energy without entropy = 1508.74587994 energy(sigma->0) = 1508.74587994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
CMBJ = 1.3453
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5434364E-01 (-0.1099962E-02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4884397 magnetization 0.0027084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.70416003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.03341863
PAW double counting = 10971.45164350 -9262.23557266
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.59691667
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.80022357 eV
energy without entropy = 1508.80022357 energy(sigma->0) = 1508.80022357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
CMBJ = 1.3460
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5609123E-01 (-0.5891982E-03)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4899892 magnetization 0.0021410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.13293835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.99299845
PAW double counting = 10988.50454826 -9279.33810644
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.02199791
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.85631481 eV
energy without entropy = 1508.85631481 energy(sigma->0) = 1508.85631481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
CMBJ = 1.3464
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4667106E-01 (-0.3193650E-03)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4911107 magnetization 0.0017093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.44964856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.96177623
PAW double counting = 11007.14921354 -9298.00612213
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.60404402
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.90298586 eV
energy without entropy = 1508.90298586 energy(sigma->0) = 1508.90298586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
CMBJ = 1.3467
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3344438E-01 (-0.1742072E-03)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4917473 magnetization 0.0013622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.62041011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.93452888
PAW double counting = 11024.64619433 -9315.50948272
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.36621094
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.93643024 eV
energy without entropy = 1508.93643024 energy(sigma->0) = 1508.93643024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
CMBJ = 1.3469
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2264131E-01 (-0.9425849E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4921973 magnetization 0.0010846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.70349790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.91095229
PAW double counting = 11038.76791506 -9329.63154055
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.23656814
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.95907155 eV
energy without entropy = 1508.95907155 energy(sigma->0) = 1508.95907155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
CMBJ = 1.3470
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1601860E-01 (-0.5343724E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4926028 magnetization 0.0008690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.76463402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.89176068
PAW double counting = 11048.78515735 -9339.64949985
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.13950482
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.97509015 eV
energy without entropy = 1508.97509015 energy(sigma->0) = 1508.97509015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
CMBJ = 1.3471
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1208341E-01 (-0.3183299E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4929276 magnetization 0.0006989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.82791773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.87658570
PAW double counting = 11055.26229780 -9346.12918201
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.04642100
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.98717356 eV
energy without entropy = 1508.98717356 energy(sigma->0) = 1508.98717356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
CMBJ = 1.3472
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9216512E-02 (-0.1927311E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4931485 magnetization 0.0005614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.88640059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.86442564
PAW double counting = 11059.37232388 -9350.24250557
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.96326409
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.99639007 eV
energy without entropy = 1508.99639007 energy(sigma->0) = 1508.99639007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
CMBJ = 1.3473
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6949789E-02 (-0.1178735E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4933005 magnetization 0.0004516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.93203438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.85474941
PAW double counting = 11062.17636372 -9353.04942868
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.89812101
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.00333986 eV
energy without entropy = 1509.00333986 energy(sigma->0) = 1509.00333986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
CMBJ = 1.3474
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5282885E-02 (-0.7299846E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4934188 magnetization 0.0003660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.96533812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84740466
PAW double counting = 11064.31352440 -9355.18865746
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.85012153
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.00862274 eV
energy without entropy = 1509.00862274 energy(sigma->0) = 1509.00862274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
CMBJ = 1.3474
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4089460E-02 (-0.4548637E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4935122 magnetization 0.0002976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.99011416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84210387
PAW double counting = 11066.05508396 -9356.93160331
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.81456895
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01271220 eV
energy without entropy = 1509.01271220 energy(sigma->0) = 1509.01271220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3165055E-02 (-0.2834265E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4935808 magnetization 0.0002407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.00893565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83830814
PAW double counting = 11067.47285106 -9358.35034301
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.78781408
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01587726 eV
energy without entropy = 1509.01587726 energy(sigma->0) = 1509.01587726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2412589E-02 (-0.1771864E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4936312 magnetization 0.0001945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.02323766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83548716
PAW double counting = 11068.58066845 -9359.45892711
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.76751179
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01828985 eV
energy without entropy = 1509.01828985 energy(sigma->0) = 1509.01828985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1824887E-02 (-0.1115940E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4936701 magnetization 0.0001580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.03426129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83330374
PAW double counting = 11069.40757198 -9360.28649021
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.75182029
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02011473 eV
energy without entropy = 1509.02011473 energy(sigma->0) = 1509.02011473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1383099E-02 (-0.7088489E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937001 magnetization 0.0001285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04285805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83158508
PAW double counting = 11070.01115344 -9360.89063210
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73956134
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02149783 eV
energy without entropy = 1509.02149783 energy(sigma->0) = 1509.02149783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1050911E-02 (-0.4538383E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937229 magnetization 0.0001041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04945809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83023564
PAW double counting = 11070.45685745 -9361.33677764
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73011942
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02254874 eV
energy without entropy = 1509.02254874 energy(sigma->0) = 1509.02254874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8029188E-03 (-0.2924049E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937409 magnetization 0.0000843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.05446942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82919206
PAW double counting = 11070.79545671 -9361.67570463
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72293386
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02335166 eV
energy without entropy = 1509.02335166 energy(sigma->0) = 1509.02335166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6180520E-03 (-0.1892427E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937547 magnetization 0.0000683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.05832416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82839863
PAW double counting = 11071.05707026 -9361.93756189
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.71742392
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02396971 eV
energy without entropy = 1509.02396971 energy(sigma->0) = 1509.02396971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4742030E-03 (-0.1229725E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937651 magnetization 0.0000552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06128248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82779488
PAW double counting = 11071.25901621 -9362.13969287
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.71320261
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02444392 eV
energy without entropy = 1509.02444392 energy(sigma->0) = 1509.02444392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3621135E-03 (-0.8024277E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937733 magnetization 0.0000447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06353516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82733129
PAW double counting = 11071.41391088 -9362.29472824
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70998353
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02480603 eV
energy without entropy = 1509.02480603 energy(sigma->0) = 1509.02480603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2778385E-03 (-0.5257023E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937795 magnetization 0.0000361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06526785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82697499
PAW double counting = 11071.53260470 -9362.41352819
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70751058
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02508387 eV
energy without entropy = 1509.02508387 energy(sigma->0) = 1509.02508387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2132259E-03 (-0.3458254E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937844 magnetization 0.0000292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06659354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82670027
PAW double counting = 11071.62403187 -9362.50503522
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70561708
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02529710 eV
energy without entropy = 1509.02529710 energy(sigma->0) = 1509.02529710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1637552E-03 (-0.2287900E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937881 magnetization 0.0000236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06760853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82648671
PAW double counting = 11071.69472095 -9362.57578431
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70416477
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02546085 eV
energy without entropy = 1509.02546085 energy(sigma->0) = 1509.02546085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1260998E-03 (-0.1529716E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937911 magnetization 0.0000191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06838815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82632287
PAW double counting = 11071.74950073 -9362.63061043
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70304888
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02558695 eV
energy without entropy = 1509.02558695 energy(sigma->0) = 1509.02558695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9700209E-04 (-0.1044182E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937933 magnetization 0.0000154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06898397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82619444
PAW double counting = 11071.79202293 -9362.67316582
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70219442
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02568395 eV
energy without entropy = 1509.02568395 energy(sigma->0) = 1509.02568395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7508983E-04 (-0.7265715E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937952 magnetization 0.0000125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06944193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82609751
PAW double counting = 11071.82515771 -9362.70632734
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70153770
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02575904 eV
energy without entropy = 1509.02575904 energy(sigma->0) = 1509.02575904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5794418E-04 (-0.5046556E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937965 magnetization 0.0000100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06979248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82601922
PAW double counting = 11071.85093195 -9362.73211929
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70103321
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02581699 eV
energy without entropy = 1509.02581699 energy(sigma->0) = 1509.02581699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4483215E-04 (-0.3397249E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937977 magnetization 0.0000082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07006129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82596088
PAW double counting = 11071.87108756 -9362.75229014
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70064598
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02586182 eV
energy without entropy = 1509.02586182 energy(sigma->0) = 1509.02586182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3519669E-04 (-0.2219920E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937984 magnetization 0.0000065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07027339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82591405
PAW double counting = 11071.88687278 -9362.76808502
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70034220
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02589702 eV
energy without entropy = 1509.02589702 energy(sigma->0) = 1509.02589702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2639986E-04 (-0.1438755E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937993 magnetization 0.0000054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07042254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82587751
PAW double counting = 11071.89926529 -9362.78048541
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70012222
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02592342 eV
energy without entropy = 1509.02592342 energy(sigma->0) = 1509.02592342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2226459E-04 (-0.9407546E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937995 magnetization 0.0000041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07056484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82585032
PAW double counting = 11071.90901886 -9362.79024471
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.69992476
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02594568 eV
energy without entropy = 1509.02594568 energy(sigma->0) = 1509.02594568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1491312E-04 (-0.6216599E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4938003 magnetization 0.0000036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07063306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82582653
PAW double counting = 11071.91675013 -9362.79797931
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.69981450
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02596059 eV
energy without entropy = 1509.02596059 energy(sigma->0) = 1509.02596059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1462380E-04 (-0.4103689E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4938004 magnetization 0.0000027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07073683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82581107
PAW double counting = 11071.92281289 -9362.80404584
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.69967687
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02597522 eV
energy without entropy = 1509.02597522 energy(sigma->0) = 1509.02597522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8617622E-05 (-0.2749466E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4938008 magnetization 0.0000023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07076797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82579567
PAW double counting = 11071.92769041 -9362.80892443
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.69962065
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02598383 eV
energy without entropy = 1509.02598383 energy(sigma->0) = 1509.02598383
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.2017
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 -30.3459 2 -30.3459 3-101.8210 4 -67.6037 5 -73.4528
6 -73.4528 7 -73.4528 8 -73.4528 9 -73.4528 10 -73.4528
E-fermi : 2.2453 XC(G=0): -6.3528 alpha+bet : -8.7441
Fermi energy: 2.2453048168
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.9432 1.00000
2 -17.9292 1.00000
3 -13.0027 1.00000
4 -13.0027 1.00000
5 -12.7343 1.00000
6 -12.3014 1.00000
7 -12.3014 1.00000
8 -12.3014 1.00000
9 -12.0390 1.00000
10 -12.0390 1.00000
11 -12.0390 1.00000
12 -11.3167 1.00000
13 -11.3167 1.00000
14 -4.9280 1.00000
15 -4.9280 1.00000
16 -4.9280 1.00000
17 -4.8434 1.00000
18 -4.8434 1.00000
19 -4.8434 1.00000
20 -3.6032 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 211.77747 211.77747 211.77747
Ewald -1521.24114 -1521.24114 -1521.24114 0.00000 -0.00000 -0.00000
Hartree 573.02361 573.02361 573.02361 0.00000 0.00000 0.00000
E(xc) -161.72029 -161.72029 -161.72029 -0.00000 -0.00000 -0.00000
Local -737.44536 -737.44536 -737.44536 0.00006 0.00006 0.00006
n-local 491.45261 491.45261 489.37347 0.98463 -0.41317 0.41328
augment 40.52537 40.52537 40.52537 -0.00004 -0.00004 -0.00004
Kinetic 1193.87439 1193.87440 1187.23986 3.23255 -1.33687 1.33682
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 87.3421022 87.3421022 87.3421022 0.0000000 0.0000000 0.0000000
in kB 484.3354704 484.3354704 484.3354704 0.0000000 0.0000000 0.0000000
external PRESSURE = 484.3354704 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
-----------------------------------------------------------------------------------------------
-.828E-09 -.829E-09 -.510E-07 -.132E-13 -.933E-14 -.229E-13 -.108E-18 -.108E-18 0.163E-18
0.827E-09 0.831E-09 0.510E-07 0.140E-13 0.933E-14 0.235E-13 0.325E-18 -.108E-18 0.678E-20
-.191E-13 -.654E-14 0.230E-14 0.111E-15 0.000E+00 0.580E-13 0.620E-24 0.207E-24 0.569E-24
-.822E-12 -.169E-11 0.776E-12 0.137E-13 -.142E-13 0.598E-20 0.000E+00 0.000E+00 0.000E+00
-.615E+02 -.448E-05 -.492E-05 0.624E+02 0.000E+00 -.518E-15 -.134E+01 0.694E-17 -.520E-17
0.615E+02 0.448E-05 0.492E-05 -.624E+02 0.000E+00 0.206E-15 0.134E+01 0.000E+00 0.867E-17
-.510E-05 -.510E-05 -.615E+02 -.116E-13 0.178E-14 0.624E+02 0.347E-17 0.000E+00 -.134E+01
0.510E-05 0.510E-05 0.615E+02 0.709E-14 0.888E-15 -.624E+02 0.347E-17 0.000E+00 0.134E+01
-.448E-05 -.615E+02 -.492E-05 -.119E-14 0.624E+02 -.348E-14 0.173E-17 -.134E+01 0.000E+00
0.448E-05 0.615E+02 0.492E-05 0.564E-14 -.624E+02 0.310E-14 -.173E-17 0.134E+01 0.000E+00
-----------------------------------------------------------------------------------------------
-.114E-10 -.952E-11 0.548E-11 -.733E-16 0.000E+00 -.748E-14 0.694E-17 0.000E+00 -.222E-15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.62355 2.62355 2.62355 0.000000 0.000000 0.000000
7.87065 7.87065 7.87065 -0.000000 0.000000 0.000000
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
5.24710 5.24710 5.24710 -0.000000 0.000000 0.000000
2.54514 5.24710 5.24710 -0.433961 0.000000 0.000000
7.94906 5.24710 5.24710 0.433961 0.000000 0.000000
5.24710 5.24710 2.54514 0.000000 0.000000 -0.433961
5.24710 5.24710 7.94906 0.000000 0.000000 0.433961
5.24710 2.54514 5.24710 0.000000 -0.433961 0.000000
5.24710 7.94906 5.24710 0.000000 0.433961 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 1509.0259838347 eV
energy without entropy= 1509.0259838347 energy(sigma->0) = 1509.02598383
--------------------------------------------------------------------------------------------------------
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 9.219 9.396
5 1.315 2.943 0.008 4.265
6 1.315 2.943 0.008 4.265
7 1.316 2.926 0.008 4.250
8 1.316 2.926 0.008 4.250
9 1.315 2.943 0.008 4.265
10 1.315 2.943 0.008 4.265
--------------------------------------------------
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 67505. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 18292. kBytes
fftplans : 766. kBytes
grid : 12337. kBytes
one-center: 311. kBytes
wavefun : 5799. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 190.015
User time (sec): 184.621
System time (sec): 5.394
Elapsed time (sec): 210.510
Maximum memory used (kb): 200412.
Average memory used (kb): N/A
Minor page faults: 128354
Major page faults: 59
Voluntary context switches: 401859