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 15:00:22
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORE= 1 cores, 32 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 = 32
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 = 96. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 96
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 = 0.26E-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 54
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 71353. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 18213. kBytes
fftplans : 1025. kBytes
grid : 13143. kBytes
one-center: 311. kBytes
wavefun : 8661. 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 : 2048
total energy-change (2. order) : 0.3451171E+04 (-0.4060767E+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 = -0.01221450
eigenvalues EBANDS = 1660.74290641
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 3451.17089184 eV
energy without entropy = 3451.18310634 energy(sigma->0) = 3451.17699909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.5028502E+03 (-0.4761695E+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 = -0.00718439
eigenvalues EBANDS = 1157.88766030
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2948.32067584 eV
energy without entropy = 2948.32786023 energy(sigma->0) = 2948.32426803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.8662915E+02 (-0.8185108E+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 = -0.01403883
eigenvalues EBANDS = 1071.26536039
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2861.69152148 eV
energy without entropy = 2861.70556032 energy(sigma->0) = 2861.69854090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.2535596E+02 (-0.2486297E+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 = -0.01788269
eigenvalues EBANDS = 1045.91324649
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2836.33556373 eV
energy without entropy = 2836.35344642 energy(sigma->0) = 2836.34450508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.1706099E+01 (-0.1666735E+01)
number of electron 83.9999994 magnetization -0.8612854
augmentation part 9.8738332 magnetization 0.3311678
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 = -0.01526063
eigenvalues EBANDS = 1044.20452555
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2834.62946484 eV
energy without entropy = 2834.64472548 energy(sigma->0) = 2834.63709516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7693972E+03 (-0.5573456E+03)
number of electron 83.9999996 magnetization -0.9805167
augmentation part 7.0211415 magnetization 0.3609568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1656.59933793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.76792779
PAW double counting = 132512.33537505 -130709.67161482
entropy T*S EENTRO = -0.01038416
eigenvalues EBANDS = 357.09921878
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2065.23226347 eV
energy without entropy = 2065.24264762 energy(sigma->0) = 2065.23745554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 1.0559
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4126844E+03 (-0.2102073E+03)
number of electron 83.9999998 magnetization -0.0000000
augmentation part 4.2565169 magnetization 0.2491315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1567.42898886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.65572282
PAW double counting = 85292.27142070 -83521.13887488
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -428.65284737
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1652.54785905 eV
energy without entropy = 1652.54785905 energy(sigma->0) = 1652.54785905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 1.1774
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1041772E+03 (-0.5064697E+02)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.8029367 magnetization 0.1560810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1613.09361830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.14050684
PAW double counting = 25271.14280722 -23530.19234934
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -489.47849059
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1548.37066663 eV
energy without entropy = 1548.37066663 energy(sigma->0) = 1548.37066663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.2534
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2488946E+02 (-0.1933254E+02)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.6232772 magnetization 0.0849254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1729.33051100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02458934
PAW double counting = 11035.75961201 -9321.32964219
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -396.49465326
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1523.48120570 eV
energy without entropy = 1523.48120570 energy(sigma->0) = 1523.48120570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
CMBJ = 1.2860
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1209669E+02 (-0.6313418E+01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4942239 magnetization 0.0459957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1720.93495569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.85552715
PAW double counting = 8987.76758510 -7277.64083886
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -413.51460974
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1511.38451875 eV
energy without entropy = 1511.38451875 energy(sigma->0) = 1511.38451875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
CMBJ = 1.2987
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3888269E+01 (-0.2610845E+01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4897583 magnetization 0.0277168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1687.43775951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.34883031
PAW double counting = 9153.88439848 -7440.67867754
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -448.47235285
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.49624968 eV
energy without entropy = 1507.49624968 energy(sigma->0) = 1507.49624968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
CMBJ = 1.3095
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7059465E+00 (-0.1454683E+01)
number of electron 83.9999999 magnetization -0.0000000
augmentation part 3.4858413 magnetization 0.0185521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1687.35462088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.76729654
PAW double counting = 9619.00569641 -7905.56336287
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -447.91651682
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1506.79030318 eV
energy without entropy = 1506.79030318 energy(sigma->0) = 1506.79030318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
CMBJ = 1.3237
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5192920E+00 (-0.5841440E+00)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4610917 magnetization 0.0136894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1700.81164773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66527052
PAW double counting = 10000.78059782 -8289.41444920
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -431.76198704
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.30959518 eV
energy without entropy = 1507.30959518 energy(sigma->0) = 1507.30959518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
CMBJ = 1.3355
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6407236E+00 (-0.2381315E+00)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4602701 magnetization 0.0107252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1710.14179781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28708032
PAW double counting = 10313.41981966 -8603.72291793
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -419.74367630
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1507.95031873 eV
energy without entropy = 1507.95031873 energy(sigma->0) = 1507.95031873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
CMBJ = 1.3417
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4314938E+00 (-0.9196512E-01)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4825035 magnetization 0.0087479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1714.53295935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70136379
PAW double counting = 10584.79649468 -8875.62688269
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -413.80801471
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.38181252 eV
energy without entropy = 1508.38181252 energy(sigma->0) = 1508.38181252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
CMBJ = 1.3435
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2460129E+00 (-0.4135237E-01)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4980245 magnetization 0.0069758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1716.53979325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.32279297
PAW double counting = 10791.88699114 -9082.62396943
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -411.27000677
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.62782546 eV
energy without entropy = 1508.62782546 energy(sigma->0) = 1508.62782546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
CMBJ = 1.3434
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9961920E-01 (-0.1568957E-01)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4968592 magnetization 0.0052706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.06080774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.20417279
PAW double counting = 10916.26642824 -9206.83679935
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -410.69736007
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.72744466 eV
energy without entropy = 1508.72744466 energy(sigma->0) = 1508.72744466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
CMBJ = 1.3433
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1935895E-01 (-0.6584301E-02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4900282 magnetization 0.0038088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1716.83663582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.18742283
PAW double counting = 10970.12687050 -9260.66776855
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -410.91489613
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.74680361 eV
energy without entropy = 1508.74680361 energy(sigma->0) = 1508.74680361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
CMBJ = 1.3438
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1103413E-01 (-0.3288279E-02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4869561 magnetization 0.0027442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1716.83428432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.16156636
PAW double counting = 10983.32002357 -9273.94433536
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -410.79694331
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.75783774 eV
energy without entropy = 1508.75783774 energy(sigma->0) = 1508.75783774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
CMBJ = 1.3447
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3543897E-01 (-0.1674323E-02)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4879093 magnetization 0.0020249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1717.35045876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.10438549
PAW double counting = 10983.64430643 -9274.38078541
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -410.07598185
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.79327671 eV
energy without entropy = 1508.79327671 energy(sigma->0) = 1508.79327671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
CMBJ = 1.3456
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5029930E-01 (-0.7862013E-03)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4896616 magnetization 0.0015236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.02381009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.03528229
PAW double counting = 10986.98308771 -9277.80411371
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -409.19868099
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.84357601 eV
energy without entropy = 1508.84357601 energy(sigma->0) = 1508.84357601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
CMBJ = 1.3463
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4624056E-01 (-0.4296718E-03)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4906669 magnetization 0.0011604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.47814968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.97514664
PAW double counting = 10997.60705043 -9288.47092027
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.59512136
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.88981657 eV
energy without entropy = 1508.88981657 energy(sigma->0) = 1508.88981657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
CMBJ = 1.3467
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3465768E-01 (-0.2503382E-03)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4912159 magnetization 0.0008941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.66069584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.93281439
PAW double counting = 11013.07289975 -9303.94877993
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.32357492
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.92447425 eV
energy without entropy = 1508.92447425 energy(sigma->0) = 1508.92447425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
CMBJ = 1.3469
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2528827E-01 (-0.1320651E-03)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4918289 magnetization 0.0007001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.71524960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90664215
PAW double counting = 11029.06598429 -9319.93992941
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.21949571
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.94976251 eV
energy without entropy = 1508.94976251 energy(sigma->0) = 1508.94976251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
CMBJ = 1.3470
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1960143E-01 (-0.6937933E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4924566 magnetization 0.0005512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.76553498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.89059558
PAW double counting = 11042.35599343 -9333.22619373
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.13730716
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.96936394 eV
energy without entropy = 1508.96936394 energy(sigma->0) = 1508.96936394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
CMBJ = 1.3471
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1509097E-01 (-0.3683173E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4928805 magnetization 0.0004303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.83326071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.87869053
PAW double counting = 11051.76165896 -9342.63103843
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -408.04340624
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.98445491 eV
energy without entropy = 1508.98445491 energy(sigma->0) = 1508.98445491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
CMBJ = 1.3472
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1083560E-01 (-0.2037065E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4930966 magnetization 0.0003316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.89410882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.86779800
PAW double counting = 11057.77887859 -9348.65007129
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.95901677
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1508.99529051 eV
energy without entropy = 1508.99529051 energy(sigma->0) = 1508.99529051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
CMBJ = 1.3473
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7492310E-02 (-0.1177795E-04)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4932438 magnetization 0.0002594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.93677638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.85776100
PAW double counting = 11061.52488100 -9352.39873724
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.89615636
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.00278282 eV
energy without entropy = 1509.00278282 energy(sigma->0) = 1509.00278282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
CMBJ = 1.3474
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5461594E-02 (-0.6998528E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4933861 magnetization 0.0002089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.96783913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84942879
PAW double counting = 11064.00223411 -9354.87829858
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.84909158
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.00824441 eV
energy without entropy = 1509.00824441 energy(sigma->0) = 1509.00824441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
CMBJ = 1.3474
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4246358E-02 (-0.4224546E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4935050 magnetization 0.0001686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1718.99281358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.84315155
PAW double counting = 11065.83209933 -9356.70953701
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.81222031
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01249077 eV
energy without entropy = 1509.01249077 energy(sigma->0) = 1509.01249077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3315589E-02 (-0.2564242E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4935842 magnetization 0.0001327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.01211028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83865882
PAW double counting = 11067.29410793 -9358.17230841
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.78435249
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01580636 eV
energy without entropy = 1509.01580636 energy(sigma->0) = 1509.01580636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2522283E-02 (-0.1555411E-05)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4936363 magnetization 0.0001035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.02604037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83548742
PAW double counting = 11068.46597051 -9359.34469231
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.76420740
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.01832864 eV
energy without entropy = 1509.01832864 energy(sigma->0) = 1509.01832864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1895132E-02 (-0.9444320E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4936755 magnetization 0.0000817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.03641925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83321430
PAW double counting = 11069.36559775 -9360.24480155
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.74917827
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02022378 eV
energy without entropy = 1509.02022378 energy(sigma->0) = 1509.02022378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1418451E-02 (-0.5768993E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937056 magnetization 0.0000648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.04458017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83151485
PAW double counting = 11070.02728962 -9360.90694300
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.73744986
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02164223 eV
energy without entropy = 1509.02164223 energy(sigma->0) = 1509.02164223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1055599E-02 (-0.3558929E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937281 magnetization 0.0000510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.05090592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83018903
PAW double counting = 11070.50467360 -9361.38469927
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72837042
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02269783 eV
energy without entropy = 1509.02269783 energy(sigma->0) = 1509.02269783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
CMBJ = 1.3475
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7891274E-03 (-0.2216287E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937455 magnetization 0.0000403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.05567825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82914422
PAW double counting = 11070.85140654 -9361.73172095
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.72147540
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02348695 eV
energy without entropy = 1509.02348695 energy(sigma->0) = 1509.02348695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5998026E-03 (-0.1389792E-06)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937588 magnetization 0.0000322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.05932018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82833522
PAW double counting = 11071.10918513 -9361.98972382
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.71620038
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02408676 eV
energy without entropy = 1509.02408676 energy(sigma->0) = 1509.02408676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4586664E-03 (-0.8755860E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937687 magnetization 0.0000255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06210641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82772068
PAW double counting = 11071.30543051 -9362.18614231
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.71216785
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02454542 eV
energy without entropy = 1509.02454542 energy(sigma->0) = 1509.02454542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3493114E-03 (-0.5538763E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937762 magnetization 0.0000201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06421619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82725778
PAW double counting = 11071.45589291 -9362.33673580
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70911476
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02489473 eV
energy without entropy = 1509.02489473 energy(sigma->0) = 1509.02489473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2658303E-03 (-0.3517781E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937820 magnetization 0.0000159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06582500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82690619
PAW double counting = 11071.57029859 -9362.45124149
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70678853
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02516056 eV
energy without entropy = 1509.02516056 energy(sigma->0) = 1509.02516056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2025491E-03 (-0.2243998E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937865 magnetization 0.0000125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06705519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82663615
PAW double counting = 11071.65696639 -9362.53798515
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70500989
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02536311 eV
energy without entropy = 1509.02536311 energy(sigma->0) = 1509.02536311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1543980E-03 (-0.1439090E-07)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937900 magnetization 0.0000098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06798502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82642962
PAW double counting = 11071.72328388 -9362.60435811
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70366366
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02551751 eV
energy without entropy = 1509.02551751 energy(sigma->0) = 1509.02551751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1178529E-03 (-0.9334596E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937926 magnetization 0.0000077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06869571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82627182
PAW double counting = 11071.77441818 -9362.65553412
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70263561
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02563536 eV
energy without entropy = 1509.02563536 energy(sigma->0) = 1509.02563536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8995570E-04 (-0.6278933E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937947 magnetization 0.0000060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06923099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82615100
PAW double counting = 11071.81363834 -9362.69478551
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70185831
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02572532 eV
energy without entropy = 1509.02572532 energy(sigma->0) = 1509.02572532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6862318E-04 (-0.4586263E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937962 magnetization 0.0000046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06964745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82605737
PAW double counting = 11071.84369787 -9362.72486892
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70125573
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02579394 eV
energy without entropy = 1509.02579394 energy(sigma->0) = 1509.02579394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5254074E-04 (-0.3670426E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937976 magnetization 0.0000036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.06995497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82598681
PAW double counting = 11071.86679845 -9362.74798707
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70080752
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02584648 eV
energy without entropy = 1509.02584648 energy(sigma->0) = 1509.02584648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4036821E-04 (-0.2943432E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937984 magnetization 0.0000028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07019721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82593007
PAW double counting = 11071.88466505 -9362.76586609
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70045577
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02588685 eV
energy without entropy = 1509.02588685 energy(sigma->0) = 1509.02588685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3095139E-04 (-0.2153193E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937992 magnetization 0.0000021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07038288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82588979
PAW double counting = 11071.89847769 -9362.77968976
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.70018784
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02591780 eV
energy without entropy = 1509.02591780 energy(sigma->0) = 1509.02591780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2378253E-04 (-0.1444393E-08)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4937998 magnetization 0.0000016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07051184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82585461
PAW double counting = 11071.90915312 -9362.79037065
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.69999446
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02594159 eV
energy without entropy = 1509.02594159 energy(sigma->0) = 1509.02594159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1881597E-04 (-0.8574107E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4938001 magnetization 0.0000011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07063840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82583283
PAW double counting = 11071.91744801 -9362.79867317
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.69981967
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02596040 eV
energy without entropy = 1509.02596040 energy(sigma->0) = 1509.02596040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1338505E-04 (-0.4467311E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4938007 magnetization 0.0000010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07069807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82581076
PAW double counting = 11071.92389331 -9362.80512099
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.69972202
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02597379 eV
energy without entropy = 1509.02597379 energy(sigma->0) = 1509.02597379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1166228E-04 (-0.2438469E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4938008 magnetization 0.0000007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07077933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82579711
PAW double counting = 11071.92893501 -9362.81016585
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.69961228
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02598545 eV
energy without entropy = 1509.02598545 energy(sigma->0) = 1509.02598545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
CMBJ = 1.3476
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7715293E-05 (-0.1511780E-09)
number of electron 83.9999999 magnetization 0.0000000
augmentation part 3.4938011 magnetization 0.0000005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1719.07081598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82578453
PAW double counting = 11071.93286842 -9362.81410097
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -407.69955362
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1509.02599316 eV
energy without entropy = 1509.02599316 energy(sigma->0) = 1509.02599316
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.5174
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 : 2.2728 XC(G=0): -6.3528 alpha+bet : -8.7441
Fermi energy: 2.2727558542
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
21 -1.6003 1.00000
22 -1.6003 1.00000
23 -1.6003 1.00000
24 -0.9972 1.00000
25 -0.9972 1.00000
26 -0.6629 1.00000
27 -0.6629 1.00000
28 -0.6629 1.00000
29 0.0969 1.00000
30 0.0969 1.00000
31 0.0969 1.00000
32 0.3313 1.00000
33 0.3313 1.00000
34 0.3313 1.00000
35 0.6012 1.00000
36 0.6013 1.00000
37 0.6013 1.00000
38 0.8776 1.00000
39 0.8776 1.00000
40 0.8776 1.00000
41 1.9799 1.00000
42 1.9799 1.00000
43 4.3448 0.00000
44 8.4822 0.00000
45 8.4942 0.00000
46 8.5021 0.00000
47 8.8585 0.00000
48 8.8585 0.00000
49 9.0050 0.00000
50 9.4869 0.00000
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spin component 2
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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
-4.839 1.276 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
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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 -0.000 2.371 -0.000 0.000 -2.898 0.000
-0.000 0.000 -0.000 -0.000 2.371 0.000 0.000 -2.898
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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-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
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-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
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
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-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.003
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
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0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
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0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
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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 573.02362 573.02362 573.02362 0.00000 0.00000 0.00000
E(xc) -161.72027 -161.72027 -161.72027 -0.00000 -0.00000 -0.00000
Local -737.44538 -737.44538 -737.44538 0.00006 0.00006 0.00006
n-local 491.45261 491.45261 489.37348 0.98463 -0.41317 0.41328
augment 40.52537 40.52537 40.52537 -0.00004 -0.00004 -0.00004
Kinetic 1193.87440 1193.87441 1187.23987 3.23255 -1.33687 1.33682
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 87.3421200 87.3421200 87.3421200 0.0000000 0.0000000 -0.0000000
in kB 484.3355694 484.3355694 484.3355694 0.0000000 0.0000000 -0.0000000
external PRESSURE = 484.3355694 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 -.542E-18 -.434E-18 -.454E-18
0.827E-09 0.831E-09 0.510E-07 0.140E-13 0.933E-14 0.235E-13 0.596E-18 0.108E-18 0.346E-18
-.779E-13 -.718E-13 -.308E-13 0.111E-15 0.000E+00 0.580E-13 -.103E-24 0.103E-24 0.000E+00
-.798E-12 -.166E-11 0.806E-12 0.137E-13 -.142E-13 0.598E-20 0.000E+00 0.414E-24 -.159E-24
-.615E+02 -.448E-05 -.492E-05 0.624E+02 0.000E+00 -.518E-15 -.134E+01 -.173E-17 0.347E-17
0.615E+02 0.448E-05 0.492E-05 -.624E+02 0.000E+00 0.206E-15 0.134E+01 0.520E-17 0.000E+00
-.510E-05 -.510E-05 -.615E+02 -.116E-13 0.178E-14 0.624E+02 -.347E-17 0.000E+00 -.134E+01
0.510E-05 0.510E-05 0.615E+02 0.709E-14 0.888E-15 -.624E+02 -.694E-17 0.000E+00 0.134E+01
-.448E-05 -.615E+02 -.492E-05 -.119E-14 0.624E+02 -.348E-14 0.520E-17 -.134E+01 0.347E-17
0.448E-05 0.615E+02 0.492E-05 0.564E-14 -.624E+02 0.310E-14 0.520E-17 0.134E+01 -.104E-16
-----------------------------------------------------------------------------------------------
-.115E-10 -.953E-11 0.545E-11 -.733E-16 0.000E+00 -.748E-14 0.222E-15 0.222E-15 0.215E-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 = 1509.0259931637 eV
energy without entropy= 1509.0259931637 energy(sigma->0) = 1509.02599316
--------------------------------------------------------------------------------------------------------
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 71353. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 18213. kBytes
fftplans : 1025. kBytes
grid : 13143. kBytes
one-center: 311. kBytes
wavefun : 8661. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 101.967
User time (sec): 97.245
System time (sec): 4.723
Elapsed time (sec): 118.691
Maximum memory used (kb): 167004.
Average memory used (kb): N/A
Minor page faults: 259903
Major page faults: 104
Voluntary context switches: 393979