./Stage_1/VASP_OUTCAR output for 261: * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
Status:
finished
vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex
MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/
build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511
2235
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.13 08:17:52
running 64 mpi-ranks, on 1 nodes
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 = Accurate
ENCUT = 500.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 900
ALGO = Damped
TIME = 0.2
ISPIN = 2
MAGMOM = 3*0 0.001 6*0
INIWAV = 1
ISTART = 0
NELMDL = 2
NBANDS = 75
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
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 !!! |
| |
| 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
positions in direct lattice
No initial velocities read in
exchange-correlation table for PE
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 3.67 8 3.67 10 3.67 6 3.67 8 3.67 9 3.67 6 3.67 7 3.67
10 3.67 5 3.67 7 3.67 9 3.67 3 4.50 3 4.50 3 4.50 3 4.50
2 0.750 0.750 0.750- 6 3.67 8 3.67 10 3.67 5 3.67 8 3.67 9 3.67 5 3.67 7 3.67
10 3.67 6 3.67 7 3.67 9 3.67 3 4.50 3 4.50 3 4.50 3 4.50
3 0.000 0.000 0.000- 5 2.53 6 2.53 7 2.53 8 2.53 9 2.53 10 2.53 2 4.50 2 4.50
2 4.50 1 4.50 1 4.50 1 4.50 2 4.50 1 4.50
4 0.500 0.500 0.500- 5 2.66 6 2.66 7 2.66 8 2.66 9 2.66 10 2.66
5 0.756 0.244 0.244- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67
6 0.244 0.756 0.756- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67
7 0.244 0.244 0.756- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67
8 0.756 0.756 0.244- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67
9 0.244 0.756 0.244- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67
10 0.756 0.244 0.756- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67
LATTYP: Found a face centered cubic cell.
ALAT = 10.3890257600
Lattice vectors:
A1 = ( 0.0000000000, 5.1945128800, 5.1945128800)
A2 = ( 5.1945128800, 0.0000000000, 5.1945128800)
A3 = ( 5.1945128800, 5.1945128800, 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 : 280.3267
direct lattice vectors reciprocal lattice vectors
0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416
5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416
5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416
length of vectors
7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272
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
0.756098260 0.243901740 0.243901740
0.243901740 0.756098260 0.756098260
0.243901740 0.243901740 0.756098260
0.756098260 0.756098260 0.243901740
0.243901740 0.756098260 0.243901740
0.756098260 0.243901740 0.756098260
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)
-0.032085139 0.032085139 0.032085139 0.333333333 0.000000000 0.000000000
0.032085139 -0.032085139 0.032085139 0.000000000 0.333333333 0.000000000
0.032085139 0.032085139 -0.032085139 0.000000000 0.000000000 0.333333333
Length of vectors
0.055573091 0.055573091 0.055573091
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
-0.032085 0.032085 0.032085 8.000000
0.000000 0.000000 0.064170 6.000000
0.064170 -0.064170 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 = 157464
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 28280
dimension x,y,z NGX = 54 NGY = 54 NGZ = 54
dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 108
support grid NGXF= 108 NGYF= 108 NGZF= 108
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 12.22, 12.22, 12.22 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.44, 24.44, 24.44 a.u.
SYSTEM = unknown system
POSCAR = * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 13.39 13.39 13.39*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 900; NELMIN= 2; NELMDL= 2 # 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= -0.123E-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; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 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 = 0.20 timestep for ELM
volume/ion in A,a.u. = 28.03 189.17
Fermi-wavevector in a.u.,A,eV,Ry = 1.095502 2.070198 16.328681 1.200124
Thomas-Fermi vector in A = 2.231827
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
WRT_POTENTIAL= false ! write potential to hdf5 file
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
LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density
VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential
Exchange correlation treatment:
GGA = PE functional components
XC_C = 1 coefficients multiplying the functional components
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
Parameters of functionals:
PE:
No parameter
Van der Waals corrections
IVDW = 0 specifies the selected vdW correction
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 280.33
direct lattice vectors reciprocal lattice vectors
0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416
5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416
5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416
length of vectors
7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
-0.03208514 0.03208514 0.03208514 0.296
0.00000000 0.00000000 0.06417028 0.222
0.06417028 -0.06417028 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
0.75609826 0.24390174 0.24390174
0.24390174 0.75609826 0.75609826
0.24390174 0.24390174 0.75609826
0.75609826 0.75609826 0.24390174
0.24390174 0.75609826 0.24390174
0.75609826 0.24390174 0.75609826
position of ions in cartesian coordinates (Angst):
2.59725644 2.59725644 2.59725644
7.79176932 7.79176932 7.79176932
0.00000000 0.00000000 0.00000000
5.19451288 5.19451288 5.19451288
2.53390146 5.19451288 5.19451288
7.85512430 5.19451288 5.19451288
5.19451288 5.19451288 2.53390146
5.19451288 5.19451288 7.85512430
5.19451288 2.53390146 5.19451288
5.19451288 7.85512430 5.19451288
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7119
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7150
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 7111
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 7110
maximum and minimum number of plane-waves per node : 7150 7110
maximum number of plane-waves: 7150
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
NGX is ok and might be reduce to 54
NGY is ok and might be reduce to 54
NGZ is ok and might be reduce to 54
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 69966. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 17661. kBytes
fftplans : 1429. kBytes
grid : 14964. kBytes
one-center: 311. kBytes
wavefun : 5601. kBytes
INWAV: cpu time 0.0001: real time 0.0038
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 27 NGZ = 27
(NGX =108 NGY =108 NGZ =108)
gives a total of 19683 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 84.0000000 magnetization 0.0010000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 913 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.271
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0017: real time 0.0017
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0471: real time 0.0474
SETDIJ: cpu time 0.0069: real time 0.0069
TRIAL : cpu time 1.6172: real time 1.6290
CORREC: cpu time 0.0004: real time 0.0004
LOOP: cpu time 1.6796: real time 1.6920
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.6114091E+03 (-0.4407914E+04)
number of electron 84.0000000 magnetization 0.0010000
augmentation part 84.0000000 magnetization 0.0010000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.36267573
PAW double counting = 5185.44715616 -5116.74304838
entropy T*S EENTRO = -0.00364749
eigenvalues EBANDS = 217.65576584
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 611.40905462 eV
energy without entropy = 611.41270211 energy(sigma->0) = 611.41027045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 2.4080: real time 2.4255
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0616: real time 0.0621
LOOP: cpu time 2.4706: real time 2.4888
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.5826233E+03 (-0.5414519E+03)
number of electron 84.0000009 magnetization -0.0521126
augmentation part 4.2118708 magnetization -0.0431500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.36267573
PAW double counting = 5185.44715616 -5116.74304838
entropy T*S EENTRO = -0.00274089
eigenvalues EBANDS = -364.96841004
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 28.78578534 eV
energy without entropy = 28.78852623 energy(sigma->0) = 28.78669897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0295: real time 0.0296
SETDIJ: cpu time 0.0053: real time 0.0053
TRIAL : cpu time 0.4142: real time 0.4183
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0599: real time 0.0601
LOOP: cpu time 0.5093: real time 0.5138
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3151717E+01 (-0.3047225E+02)
number of electron 84.0000008 magnetization -0.0500442
augmentation part 3.7530080 magnetization -0.0374848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1612.93574385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.46607370
PAW double counting = 11105.96668972 -11042.21595997
entropy T*S EENTRO = -0.00284029
eigenvalues EBANDS = -379.36105781
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 31.93750270 eV
energy without entropy = 31.94034299 energy(sigma->0) = 31.93844946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0286: real time 0.0287
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4044: real time 0.4085
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0596: real time 0.0602
LOOP: cpu time 0.4982: real time 0.5031
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2640179E+02 (-0.2798661E+02)
number of electron 84.0000008 magnetization -0.0438348
augmentation part 3.1523916 magnetization -0.0247516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1611.74536561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.72486887
PAW double counting = 9882.70876578 -9815.75463555
entropy T*S EENTRO = -0.00227809
eigenvalues EBANDS = -410.41532313
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 5.53571189 eV
energy without entropy = 5.53798998 energy(sigma->0) = 5.53647125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0285: real time 0.0287
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4160: real time 0.4199
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0615: real time 0.0619
LOOP: cpu time 0.5117: real time 0.5162
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2159810E+02 (-0.1340320E+02)
number of electron 84.0000007 magnetization -0.0314154
augmentation part 2.7203431 magnetization -0.0096139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1603.23185839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.76992450
PAW double counting = 8795.76437009 -8726.01216253
entropy T*S EENTRO = 0.00055720
eigenvalues EBANDS = -443.37062793
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -16.06239054 eV
energy without entropy = -16.06294774 energy(sigma->0) = -16.06257627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0293: real time 0.0294
SETDIJ: cpu time 0.0053: real time 0.0053
TRIAL : cpu time 0.4040: real time 0.4079
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0602: real time 0.0609
LOOP: cpu time 0.4993: real time 0.5041
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9352613E+01 (-0.4891744E+01)
number of electron 84.0000007 magnetization -0.0182643
augmentation part 2.6023560 magnetization -0.0011144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1598.82921309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90967086
PAW double counting = 8072.63338395 -8001.75796058
entropy T*S EENTRO = 0.00423809
eigenvalues EBANDS = -458.39168349
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -25.41500335 eV
energy without entropy = -25.41924143 energy(sigma->0) = -25.41641604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0283: real time 0.0285
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4151: real time 0.4194
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0613: real time 0.0616
LOOP: cpu time 0.5104: real time 0.5152
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3316535E+01 (-0.2022413E+01)
number of electron 84.0000007 magnetization -0.0139027
augmentation part 2.6798548 magnetization -0.0003776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1608.08248019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.46817155
PAW double counting = 7587.16020542 -7516.43461527
entropy T*S EENTRO = 0.00498224
eigenvalues EBANDS = -452.86729986
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -28.73153846 eV
energy without entropy = -28.73652070 energy(sigma->0) = -28.73319921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0291: real time 0.0292
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4050: real time 0.4093
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0596: real time 0.0599
LOOP: cpu time 0.4994: real time 0.5041
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1296219E+01 (-0.7879974E+00)
number of electron 84.0000007 magnetization -0.0136859
augmentation part 2.7873355 magnetization -0.0018622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1623.55927534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.15397975
PAW double counting = 7281.62283787 -7211.62904251
entropy T*S EENTRO = 0.00414699
eigenvalues EBANDS = -438.64148144
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -30.02775762 eV
energy without entropy = -30.03190461 energy(sigma->0) = -30.02913995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0279: real time 0.0284
SETDIJ: cpu time 0.0053: real time 0.0053
TRIAL : cpu time 0.4053: real time 0.4093
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0593: real time 0.0596
LOOP: cpu time 0.4982: real time 0.5031
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4915770E+00 (-0.4664782E+00)
number of electron 84.0000007 magnetization -0.0126901
augmentation part 2.8487349 magnetization -0.0031755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.11104524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.60201245
PAW double counting = 7115.61231757 -7046.24461301
entropy T*S EENTRO = 0.00378750
eigenvalues EBANDS = -427.40239515
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -30.51933461 eV
energy without entropy = -30.52312211 energy(sigma->0) = -30.52059711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0282: real time 0.0284
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4046: real time 0.4089
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0594: real time 0.0597
LOOP: cpu time 0.4979: real time 0.5026
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3638227E+00 (-0.4137086E+00)
number of electron 84.0000007 magnetization -0.0113224
augmentation part 2.8609238 magnetization -0.0039139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1639.67820192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.73830324
PAW double counting = 7038.67009355 -6969.47598948
entropy T*S EENTRO = 0.00367746
eigenvalues EBANDS = -423.16139202
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -30.88315732 eV
energy without entropy = -30.88683479 energy(sigma->0) = -30.88438314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0286: real time 0.0287
SETDIJ: cpu time 0.0052: real time 0.0053
TRIAL : cpu time 0.4061: real time 0.4104
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0606: real time 0.0614
LOOP: cpu time 0.5011: real time 0.5063
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3396924E+00 (-0.2868340E+00)
number of electron 84.0000007 magnetization -0.0099047
augmentation part 2.8492329 magnetization -0.0039353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1639.32747910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68204665
PAW double counting = 7009.92796539 -6940.56992530
entropy T*S EENTRO = 0.00362406
eigenvalues EBANDS = -423.95937661
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.22284971 eV
energy without entropy = -31.22647376 energy(sigma->0) = -31.22405772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0284: real time 0.0285
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4114: real time 0.4156
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0621: real time 0.0623
LOOP: cpu time 0.5075: real time 0.5121
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2265623E+00 (-0.1563408E+00)
number of electron 84.0000007 magnetization -0.0085196
augmentation part 2.8373152 magnetization -0.0033662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1637.37771191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.58330044
PAW double counting = 7001.63331720 -6932.02936994
entropy T*S EENTRO = 0.00358803
eigenvalues EBANDS = -426.28281369
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.44941204 eV
energy without entropy = -31.45300007 energy(sigma->0) = -31.45060805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0299: real time 0.0300
SETDIJ: cpu time 0.0053: real time 0.0053
TRIAL : cpu time 0.4051: real time 0.4090
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0596: real time 0.0602
LOOP: cpu time 0.5004: real time 0.5051
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1221223E+00 (-0.8489564E-01)
number of electron 84.0000007 magnetization -0.0072104
augmentation part 2.8355394 magnetization -0.0025504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1636.11877621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.53355843
PAW double counting = 6997.92045199 -6928.15071327
entropy T*S EENTRO = 0.00356276
eigenvalues EBANDS = -427.77988511
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.57153433 eV
energy without entropy = -31.57509709 energy(sigma->0) = -31.57272191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0283: real time 0.0284
SETDIJ: cpu time 0.0053: real time 0.0053
TRIAL : cpu time 0.4034: real time 0.4075
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0593: real time 0.0596
LOOP: cpu time 0.4968: real time 0.5012
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6761441E-01 (-0.4771282E-01)
number of electron 84.0000007 magnetization -0.0060146
augmentation part 2.8413403 magnetization -0.0018196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1636.22320327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.55165409
PAW double counting = 6993.36264401 -6923.54258561
entropy T*S EENTRO = 0.00354572
eigenvalues EBANDS = -427.81146252
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.63914874 eV
energy without entropy = -31.64269446 energy(sigma->0) = -31.64033065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0281: real time 0.0283
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4158: real time 0.4200
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0597: real time 0.0601
LOOP: cpu time 0.5094: real time 0.5140
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3743928E-01 (-0.2411491E-01)
number of electron 84.0000007 magnetization -0.0049585
augmentation part 2.8481250 magnetization -0.0013109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1637.13644429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.60643593
PAW double counting = 6989.13963853 -6919.34037890
entropy T*S EENTRO = 0.00353471
eigenvalues EBANDS = -426.96962680
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.67658802 eV
energy without entropy = -31.68012273 energy(sigma->0) = -31.67776625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0288: real time 0.0293
SETDIJ: cpu time 0.0052: real time 0.0053
TRIAL : cpu time 0.4057: real time 0.4099
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0593: real time 0.0596
LOOP: cpu time 0.4996: real time 0.5046
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1861061E-01 (-0.1229837E-01)
number of electron 84.0000007 magnetization -0.0040527
augmentation part 2.8518739 magnetization -0.0010164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.04215367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.65908507
PAW double counting = 6987.78279208 -6918.01560447
entropy T*S EENTRO = 0.00352785
eigenvalues EBANDS = -426.10309415
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.69519863 eV
energy without entropy = -31.69872647 energy(sigma->0) = -31.69637457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0285: real time 0.0287
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4051: real time 0.4094
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0592: real time 0.0596
LOOP: cpu time 0.4985: real time 0.5033
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9889552E-02 (-0.7514207E-02)
number of electron 84.0000007 magnetization -0.0032933
augmentation part 2.8526118 magnetization -0.0008653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.49263415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68896573
PAW double counting = 6990.06302243 -6920.30550824
entropy T*S EENTRO = 0.00352373
eigenvalues EBANDS = -425.68270359
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.70508818 eV
energy without entropy = -31.70861191 energy(sigma->0) = -31.70626275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0282: real time 0.0283
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4021: real time 0.4061
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0591: real time 0.0597
LOOP: cpu time 0.4950: real time 0.4998
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6222933E-02 (-0.4608809E-02)
number of electron 84.0000007 magnetization -0.0026668
augmentation part 2.8521421 magnetization -0.0007819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.50850673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.69686949
PAW double counting = 6994.75189484 -6924.98106158
entropy T*S EENTRO = 0.00352141
eigenvalues EBANDS = -425.69427266
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71131111 eV
energy without entropy = -31.71483252 energy(sigma->0) = -31.71248491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0284: real time 0.0285
SETDIJ: cpu time 0.0052: real time 0.0053
TRIAL : cpu time 0.4058: real time 0.4098
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0594: real time 0.0597
LOOP: cpu time 0.4993: real time 0.5038
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3760204E-02 (-0.2545369E-02)
number of electron 84.0000007 magnetization -0.0021553
augmentation part 2.8519006 magnetization -0.0007120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.32018667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.69323167
PAW double counting = 6999.87998898 -6930.08844470
entropy T*S EENTRO = 0.00352024
eigenvalues EBANDS = -425.90342381
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71507131 eV
energy without entropy = -31.71859156 energy(sigma->0) = -31.71624473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.0284: real time 0.0286
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4048: real time 0.4089
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0592: real time 0.0598
LOOP: cpu time 0.4982: real time 0.5030
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2064719E-02 (-0.1405558E-02)
number of electron 84.0000007 magnetization -0.0017403
augmentation part 2.8523851 magnetization -0.0006342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.12903833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68748828
PAW double counting = 7003.95208601 -6934.14498636
entropy T*S EENTRO = 0.00351978
eigenvalues EBANDS = -426.10644767
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71713603 eV
energy without entropy = -31.72065581 energy(sigma->0) = -31.71830929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.0283: real time 0.0284
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4066: real time 0.4106
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0595: real time 0.0598
LOOP: cpu time 0.5001: real time 0.5046
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1161671E-02 (-0.8209227E-03)
number of electron 84.0000007 magnetization -0.0014049
augmentation part 2.8533399 magnetization -0.0005474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.02773311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68442448
PAW double counting = 7006.43993091 -6936.62654362
entropy T*S EENTRO = 0.00351969
eigenvalues EBANDS = -426.21213793
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71829770 eV
energy without entropy = -31.72181740 energy(sigma->0) = -31.71947094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.0285: real time 0.0287
SETDIJ: cpu time 0.0052: real time 0.0053
TRIAL : cpu time 0.4051: real time 0.4088
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0617: real time 0.0620
LOOP: cpu time 0.5011: real time 0.5052
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6816347E-03 (-0.4607263E-03)
number of electron 84.0000007 magnetization -0.0011346
augmentation part 2.8542416 magnetization -0.0004590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.01288499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68453118
PAW double counting = 7007.60303456 -6937.79007225
entropy T*S EENTRO = 0.00351977
eigenvalues EBANDS = -426.22734933
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71897934 eV
energy without entropy = -31.72249911 energy(sigma->0) = -31.72015260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.0308: real time 0.0313
SETDIJ: cpu time 0.0054: real time 0.0054
TRIAL : cpu time 0.4040: real time 0.4080
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0613: real time 0.0615
LOOP: cpu time 0.5019: real time 0.5067
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3782374E-03 (-0.2442382E-03)
number of electron 84.0000007 magnetization -0.0009169
augmentation part 2.8547461 magnetization -0.0003758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.03647279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68611673
PAW double counting = 7008.00116652 -6938.19053975
entropy T*S EENTRO = 0.00351990
eigenvalues EBANDS = -426.20338986
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71935758 eV
energy without entropy = -31.72287748 energy(sigma->0) = -31.72053088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.0285: real time 0.0287
SETDIJ: cpu time 0.0052: real time 0.0053
TRIAL : cpu time 0.4025: real time 0.4064
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0593: real time 0.0596
LOOP: cpu time 0.4961: real time 0.5004
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2019409E-03 (-0.1357466E-03)
number of electron 84.0000007 magnetization -0.0007418
augmentation part 2.8548418 magnetization -0.0003031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.05640607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68748857
PAW double counting = 7008.11824207 -6938.30857548
entropy T*S EENTRO = 0.00352001
eigenvalues EBANDS = -426.18407032
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71955952 eV
energy without entropy = -31.72307953 energy(sigma->0) = -31.72073286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.0292: real time 0.0293
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4225: real time 0.4264
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0603: real time 0.0611
LOOP: cpu time 0.5177: real time 0.5226
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1142542E-03 (-0.7920418E-04)
number of electron 84.0000007 magnetization -0.0006009
augmentation part 2.8547335 magnetization -0.0002446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.05809038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68798474
PAW double counting = 7008.21557475 -6938.40489262
entropy T*S EENTRO = 0.00352010
eigenvalues EBANDS = -426.18401208
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71967377 eV
energy without entropy = -31.72319387 energy(sigma->0) = -31.72084714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.0286: real time 0.0288
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4033: real time 0.4072
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0594: real time 0.0597
LOOP: cpu time 0.4970: real time 0.5014
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6628536E-04 (-0.4427295E-04)
number of electron 84.0000007 magnetization -0.0004874
augmentation part 2.8546191 magnetization -0.0001998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.04884993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68785830
PAW double counting = 7008.35690277 -6938.54435234
entropy T*S EENTRO = 0.00352017
eigenvalues EBANDS = -426.19506076
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71974006 eV
energy without entropy = -31.72326022 energy(sigma->0) = -31.72091345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.0282: real time 0.0283
SETDIJ: cpu time 0.0051: real time 0.0052
TRIAL : cpu time 0.3991: real time 0.4030
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0589: real time 0.0595
LOOP: cpu time 0.4918: real time 0.4964
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3659789E-04 (-0.2412118E-04)
number of electron 84.0000007 magnetization -0.0003960
augmentation part 2.8545918 magnetization -0.0001661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.03982022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68756840
PAW double counting = 7008.51654638 -6938.70249884
entropy T*S EENTRO = 0.00352022
eigenvalues EBANDS = -426.20533434
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71977666 eV
energy without entropy = -31.72329687 energy(sigma->0) = -31.72095006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.0283: real time 0.0284
SETDIJ: cpu time 0.0051: real time 0.0052
TRIAL : cpu time 0.4012: real time 0.4052
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0594: real time 0.0597
LOOP: cpu time 0.4946: real time 0.4991
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2010714E-04 (-0.1378651E-04)
number of electron 84.0000007 magnetization -0.0003222
augmentation part 2.8546495 magnetization -0.0001403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.03662928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68739228
PAW double counting = 7008.66179297 -6938.84714991
entropy T*S EENTRO = 0.00352026
eigenvalues EBANDS = -426.20896484
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71979676 eV
energy without entropy = -31.72331702 energy(sigma->0) = -31.72097018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.0282: real time 0.0284
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4028: real time 0.4071
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.0592: real time 0.0595
LOOP: cpu time 0.4960: real time 0.5007
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1169704E-04 (-0.8107183E-05)
number of electron 84.0000007 magnetization -0.0002626
augmentation part 2.8547384 magnetization -0.0001191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.03875860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68737475
PAW double counting = 7008.78331051 -6938.96880843
entropy T*S EENTRO = 0.00352030
eigenvalues EBANDS = -426.20668876
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71980846 eV
energy without entropy = -31.72332876 energy(sigma->0) = -31.72098189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.0282: real time 0.0286
SETDIJ: cpu time 0.0052: real time 0.0052
TRIAL : cpu time 0.4057: real time 0.4098
CORREC: cpu time 0.0003: real time 0.0003
EDDIAG: cpu time 0.1360: real time 0.1372
CHARGE: cpu time 0.0590: real time 0.0593
LOOP: cpu time 0.6347: real time 0.6406
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6907363E-05 (-0.4699463E-05)
number of electron 84.0000007 magnetization -0.0002144
augmentation part 2.8548069 magnetization -0.0001006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.04232234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68741269
PAW double counting = 7008.89238208 -6939.07825380
entropy T*S EENTRO = 0.00352033
eigenvalues EBANDS = -426.20279611
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71981537 eV
energy without entropy = -31.72333569 energy(sigma->0) = -31.72098881
--------------------------------------------------------------------------------------------------------
average scaling for gradient 2.0451
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 -47.7625 2 -47.7625 3 -98.8139 4 -75.1002 5 -92.7079
6 -92.7079 7 -92.7079 8 -92.7079 9 -92.7079 10 -92.7079
E-fermi : 1.9048 XC(G=0): -8.6487 alpha+bet : -9.0124
val. band max: 1.7383544821 @ k = 0.0000 0.0000 0.0000
cond. band min: 2.6498738043 @ k = 0.0000 0.0000 0.0000
fundamental gap: 0.9115193222
Fermi energy: 1.9047532604
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.0261 1.00000
3 -12.9474 1.00000
4 -12.9474 1.00000
5 -12.8146 1.00000
6 -12.2724 1.00000
7 -12.2724 1.00000
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9 -12.0080 1.00000
10 -12.0080 1.00000
11 -12.0080 1.00000
12 -11.1914 1.00000
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14 -5.1014 1.00000
15 -5.1014 1.00000
16 -5.1014 1.00000
17 -4.9537 1.00000
18 -4.9537 1.00000
19 -4.9537 1.00000
20 -4.4873 1.00000
21 -2.0019 1.00000
22 -2.0019 1.00000
23 -2.0019 1.00000
24 -1.6199 1.00000
25 -1.6199 1.00000
26 -1.1317 1.00000
27 -1.1317 1.00000
28 -1.1317 1.00000
29 -0.0063 1.00000
30 -0.0063 1.00000
31 -0.0063 1.00000
32 0.1967 1.00000
33 0.1967 1.00000
34 0.1967 1.00000
35 0.3045 1.00000
36 0.3045 1.00000
37 0.3045 1.00000
38 0.6270 1.00000
39 0.6270 1.00000
40 0.6270 1.00000
41 1.7384 0.99705
42 1.7384 0.99687
43 2.6499 -0.00000
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45 6.8466 0.00000
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55 9.4944 0.00000
56 9.4944 0.00000
57 9.4944 0.00000
58 10.2911 0.00000
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60 12.1199 0.00000
61 12.1199 0.00000
62 12.1199 0.00000
63 12.4145 0.00000
64 12.4145 0.00000
65 12.4145 0.00000
66 12.6993 0.00000
67 12.6993 0.00000
68 12.6993 0.00000
69 13.0579 0.00000
70 13.0579 0.00000
71 13.0579 0.00000
72 15.0692 0.00000
73 15.0692 0.00000
74 15.8028 0.00000
75 16.0009 0.00000
76 16.0859 0.00000
77 16.0860 0.00000
78 16.0870 0.00000
79 16.3419 0.00000
80 16.3420 0.00000
81 16.3421 0.00000
82 16.6959 0.00000
83 16.6959 0.00000
84 16.6964 0.00000
85 17.4510 0.00000
86 17.4516 0.00000
87 17.4520 0.00000
88 17.5016 0.00000
89 17.5023 0.00000
90 17.7234 0.00000
91 17.7246 0.00000
92 18.0820 0.00000
93 18.0837 0.00000
94 18.0871 0.00000
95 18.0959 0.00000
96 18.0969 0.00000
97 18.1045 0.00000
98 18.6894 0.00000
99 18.6934 0.00000
100 18.7243 0.00000
101 18.7525 0.00000
102 19.3401 0.00000
103 19.3449 0.00000
104 19.3736 0.00000
105 20.1036 0.00000
106 20.1256 0.00000
107 20.2759 0.00000
108 20.3360 0.00000
109 20.3802 0.00000
110 20.5488 0.00000
111 20.8135 0.00000
112 21.6547 0.00000
113 21.6876 0.00000
114 21.7383 0.00000
115 21.9804 0.00000
116 22.0314 0.00000
117 22.3996 0.00000
118 23.0534 0.00000
119 23.6742 0.00000
120 24.1787 0.00000
121 24.8392 0.00000
122 25.5460 0.00000
123 25.9037 0.00000
124 26.7385 0.00000
125 27.8995 0.00000
126 28.3893 0.00000
127 28.7373 0.00000
128 29.0437 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -18.0416 1.00000
2 -18.0305 1.00000
3 -12.9600 1.00000
4 -12.9600 1.00000
5 -12.7352 1.00000
6 -12.3973 1.00000
7 -12.2449 1.00000
8 -12.2449 1.00000
9 -12.0079 1.00000
10 -12.0078 1.00000
11 -12.0076 1.00000
12 -11.2145 1.00000
13 -11.2145 1.00000
14 -5.0247 1.00000
15 -5.0247 1.00000
16 -4.9467 1.00000
17 -4.9467 1.00000
18 -4.9288 1.00000
19 -4.8555 1.00000
20 -4.1246 1.00000
21 -2.5528 1.00000
22 -2.2999 1.00000
23 -2.2999 1.00000
24 -1.2185 1.00000
25 -1.0823 1.00000
26 -1.0823 1.00000
27 -0.9580 1.00000
28 -0.9580 1.00000
29 -0.5805 1.00000
30 -0.3752 1.00000
31 -0.3752 1.00000
32 0.1299 1.00000
33 0.1593 1.00000
34 0.1593 1.00000
35 0.2469 1.00000
36 0.3358 1.00000
37 0.3358 1.00000
38 0.4308 1.00000
39 0.4308 1.00000
40 0.4640 1.00000
41 1.2900 1.00006
42 1.2900 1.00006
43 3.8223 -0.00000
44 6.2117 0.00000
45 7.7221 0.00000
46 7.8191 0.00000
47 7.8191 0.00000
48 7.9227 0.00000
49 7.9227 0.00000
50 8.3682 0.00000
51 8.9416 0.00000
52 8.9416 0.00000
53 9.1080 0.00000
54 9.4539 0.00000
55 9.4612 0.00000
56 9.4612 0.00000
57 10.1719 0.00000
58 10.1719 0.00000
59 10.3768 0.00000
60 10.8631 0.00000
61 11.6322 0.00000
62 11.6664 0.00000
63 11.6664 0.00000
64 12.1543 0.00000
65 12.1543 0.00000
66 12.3679 0.00000
67 12.3679 0.00000
68 12.5077 0.00000
69 12.6503 0.00000
70 12.6503 0.00000
71 13.2241 0.00000
72 13.9094 0.00000
73 13.9094 0.00000
74 14.5399 0.00000
75 14.5937 0.00000
76 14.5937 0.00000
77 15.0282 0.00000
78 15.3127 0.00000
79 15.3128 0.00000
80 15.3768 0.00000
81 16.1039 0.00000
82 16.6731 0.00000
83 16.6733 0.00000
84 16.9236 0.00000
85 16.9237 0.00000
86 17.1415 0.00000
87 17.3411 0.00000
88 17.3422 0.00000
89 17.6468 0.00000
90 17.6490 0.00000
91 17.9001 0.00000
92 18.1480 0.00000
93 18.4735 0.00000
94 18.4965 0.00000
95 18.4983 0.00000
96 18.5381 0.00000
97 19.2593 0.00000
98 19.3587 0.00000
99 19.4032 0.00000
100 19.4422 0.00000
101 19.5261 0.00000
102 19.7771 0.00000
103 20.2426 0.00000
104 20.4067 0.00000
105 20.5709 0.00000
106 20.6355 0.00000
107 21.3778 0.00000
108 21.5196 0.00000
109 21.6635 0.00000
110 21.9222 0.00000
111 22.6231 0.00000
112 22.7229 0.00000
113 22.9492 0.00000
114 23.4567 0.00000
115 24.0828 0.00000
116 24.3388 0.00000
117 24.5232 0.00000
118 24.6685 0.00000
119 24.8841 0.00000
120 25.2404 0.00000
121 25.2641 0.00000
122 25.3709 0.00000
123 26.0069 0.00000
124 26.3951 0.00000
125 26.9497 0.00000
126 26.9863 0.00000
127 27.4773 0.00000
128 28.1009 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -18.0412 1.00000
2 -18.0302 1.00000
3 -13.0081 1.00000
4 -12.9455 1.00000
5 -12.7113 1.00000
6 -12.2892 1.00000
7 -12.2838 1.00000
8 -12.2838 1.00000
9 -12.0077 1.00000
10 -12.0077 1.00000
11 -12.0077 1.00000
12 -11.2862 1.00000
13 -11.1889 1.00000
14 -4.9988 1.00000
15 -4.9988 1.00000
16 -4.9018 1.00000
17 -4.8989 1.00000
18 -4.8989 1.00000
19 -4.8796 1.00000
20 -4.1499 1.00000
21 -2.3878 1.00000
22 -1.9788 1.00000
23 -1.9788 1.00000
24 -1.6233 1.00000
25 -1.4082 1.00000
26 -1.0481 1.00000
27 -1.0140 1.00000
28 -1.0140 1.00000
29 -0.4823 1.00000
30 -0.3299 1.00000
31 -0.3299 1.00000
32 -0.1608 1.00000
33 0.0464 1.00000
34 0.0464 1.00000
35 0.0888 1.00000
36 0.1281 1.00000
37 0.1281 1.00000
38 0.4325 1.00000
39 0.5929 1.00000
40 0.5929 1.00000
41 0.6123 1.00000
42 1.7355 1.00013
43 4.3960 -0.00000
44 7.3609 0.00000
45 7.7391 0.00000
46 7.7391 0.00000
47 7.8419 0.00000
48 8.0462 0.00000
49 8.3476 0.00000
50 8.6968 0.00000
51 8.6970 0.00000
52 9.3010 0.00000
53 9.3010 0.00000
54 9.4152 0.00000
55 9.5455 0.00000
56 9.7776 0.00000
57 9.7776 0.00000
58 9.8613 0.00000
59 10.7229 0.00000
60 10.8889 0.00000
61 10.9434 0.00000
62 11.3331 0.00000
63 11.3331 0.00000
64 11.9623 0.00000
65 11.9623 0.00000
66 12.2429 0.00000
67 12.2431 0.00000
68 12.2469 0.00000
69 12.4554 0.00000
70 12.4554 0.00000
71 12.5506 0.00000
72 13.1951 0.00000
73 13.2140 0.00000
74 14.1703 0.00000
75 14.6618 0.00000
76 14.6618 0.00000
77 14.9519 0.00000
78 14.9520 0.00000
79 15.4357 0.00000
80 15.5768 0.00000
81 15.7599 0.00000
82 16.8203 0.00000
83 17.0617 0.00000
84 17.0621 0.00000
85 17.1991 0.00000
86 17.3583 0.00000
87 17.6898 0.00000
88 17.7109 0.00000
89 18.1431 0.00000
90 18.1480 0.00000
91 18.3477 0.00000
92 18.3514 0.00000
93 18.7289 0.00000
94 18.7659 0.00000
95 18.8683 0.00000
96 18.8860 0.00000
97 19.0340 0.00000
98 19.4257 0.00000
99 19.4435 0.00000
100 19.4884 0.00000
101 19.6339 0.00000
102 19.7274 0.00000
103 19.9412 0.00000
104 20.1027 0.00000
105 20.1578 0.00000
106 20.2067 0.00000
107 21.5508 0.00000
108 21.6475 0.00000
109 22.2811 0.00000
110 22.6475 0.00000
111 23.2312 0.00000
112 23.3526 0.00000
113 23.5302 0.00000
114 23.6397 0.00000
115 23.8734 0.00000
116 23.9933 0.00000
117 24.0932 0.00000
118 24.7027 0.00000
119 24.9639 0.00000
120 25.0056 0.00000
121 25.2600 0.00000
122 25.4810 0.00000
123 25.6724 0.00000
124 25.8851 0.00000
125 26.3245 0.00000
126 27.1303 0.00000
127 27.5170 0.00000
128 27.8118 0.00000
k-point 4 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -18.0353 1.00000
2 -18.0352 1.00000
3 -13.0012 1.00000
4 -12.9592 1.00000
5 -12.6787 1.00000
6 -12.3599 1.00000
7 -12.2797 1.00000
8 -12.2506 1.00000
9 -12.0077 1.00000
10 -12.0076 1.00000
11 -12.0076 1.00000
12 -11.2744 1.00000
13 -11.2130 1.00000
14 -4.9553 1.00000
15 -4.9367 1.00000
16 -4.9142 1.00000
17 -4.8999 1.00000
18 -4.8655 1.00000
19 -4.8556 1.00000
20 -3.9976 1.00000
21 -2.5417 1.00000
22 -2.2967 1.00000
23 -1.8691 1.00000
24 -1.4095 1.00000
25 -1.2963 1.00000
26 -1.1555 1.00000
27 -1.0198 1.00000
28 -0.9122 1.00000
29 -0.5253 1.00000
30 -0.4915 1.00000
31 -0.4210 1.00000
32 -0.2593 1.00000
33 -0.1875 1.00000
34 0.0026 1.00000
35 0.1163 1.00000
36 0.1534 1.00000
37 0.2443 1.00000
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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
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORLOC: cpu time 0.0015: real time 0.0015
FORNL : cpu time 0.1035: real time 0.1043
STRESS: cpu time 0.4358: real time 0.4389
FORCOR: cpu time 0.0230: real time 0.0232
OFIELD: cpu time 0.0002: real time 0.0002
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 218.27461 218.27461 218.27461
Ewald -1538.35073 -1538.35073 -1538.35073 -0.00000 -0.00000 -0.00000
Hartree 546.01464 546.01464 546.01464 0.00000 0.00000 0.00000
E(xc) -350.22303 -350.22303 -350.22303 0.00000 0.00000 0.00000
Local -696.19161 -696.19161 -696.19161 -0.00008 -0.00008 -0.00008
n-local 532.47429 532.47334 528.67804 1.67263 -0.72504 0.72526
augment 108.06881 108.06881 108.06881 0.00010 0.00010 0.00010
Kinetic 1189.12035 1189.11835 1177.67666 5.38370 -2.28939 2.28894
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1063606 4.1063606 4.1063606 0.0000000 0.0000000 0.0000000
in kB 23.4694649 23.4694649 23.4694649 0.0000000 0.0000000 0.0000000
external PRESSURE = 23.4694649 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 280.33
direct lattice vectors reciprocal lattice vectors
0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416
5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416
5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416
length of vectors
7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
-.157E-07 -.157E-07 0.821E-08 -.819E-14 0.766E-14 -.327E-14 0.217E-18 -.108E-18 -.169E-18
0.157E-07 0.157E-07 -.821E-08 0.874E-14 -.622E-14 0.968E-14 -.542E-18 0.108E-18 -.596E-18
-.775E-13 -.601E-13 0.317E-13 0.295E-13 0.000E+00 0.290E-13 -.159E-20 0.953E-21 0.000E+00
0.255E-11 0.444E-11 0.132E-11 -.152E-13 0.284E-13 0.423E-13 -.339E-20 -.847E-21 -.169E-20
-.554E+02 -.302E-06 -.463E-06 0.562E+02 -.311E-14 -.107E-15 -.755E+00 0.867E-18 0.173E-17
0.554E+02 0.302E-06 0.463E-06 -.562E+02 0.711E-14 -.389E-14 0.755E+00 0.759E-17 -.260E-17
-.339E-06 -.339E-06 -.554E+02 0.163E-14 -.178E-14 0.562E+02 0.867E-18 0.000E+00 -.755E+00
0.339E-06 0.339E-06 0.554E+02 -.463E-14 -.444E-15 -.562E+02 -.867E-18 -.347E-17 0.755E+00
-.302E-06 -.554E+02 -.463E-06 -.613E-15 0.562E+02 -.446E-14 0.173E-17 -.755E+00 0.000E+00
0.302E-06 0.554E+02 0.463E-06 -.163E-14 -.562E+02 0.398E-14 -.347E-17 0.755E+00 0.000E+00
-----------------------------------------------------------------------------------------------
0.516E-11 0.366E-11 0.212E-12 -.525E-14 0.711E-14 -.479E-15 0.109E-15 -.111E-15 0.000E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59726 2.59726 2.59726 0.000000 0.000000 0.000000
7.79177 7.79177 7.79177 -0.000000 0.000000 -0.000000
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
5.19451 5.19451 5.19451 0.000000 0.000000 -0.000000
2.53390 5.19451 5.19451 -0.024745 0.000000 0.000000
7.85512 5.19451 5.19451 0.024745 0.000000 0.000000
5.19451 5.19451 2.53390 0.000000 0.000000 -0.024745
5.19451 5.19451 7.85512 0.000000 0.000000 0.024745
5.19451 2.53390 5.19451 0.000000 -0.024745 0.000000
5.19451 7.85512 5.19451 0.000000 0.024745 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -31.7198153668 eV
energy without entropy= -31.7233356935 energy(sigma->0) = -31.72098881
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0332: real time 0.0333
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 18.9185: real time 19.0872
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 38.8 %
volume of typ 2: 4.5 %
volume of typ 3: 3.6 %
volume of typ 4: 8.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.994 5.856 0.236 8.085
2 1.994 5.856 0.236 8.085
3 0.628 0.539 9.924 11.091
4 0.162 0.130 9.086 9.378
5 1.325 2.844 0.009 4.177
6 1.325 2.844 0.009 4.177
7 1.325 2.814 0.008 4.147
8 1.325 2.814 0.008 4.147
9 1.325 2.844 0.009 4.177
10 1.325 2.844 0.009 4.177
--------------------------------------------------
tot 12.73 29.38 19.53 61.64
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 69966. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 17661. kBytes
fftplans : 1429. kBytes
grid : 14964. kBytes
one-center: 311. kBytes
wavefun : 5601. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 20.156
User time (sec): 19.866
System time (sec): 0.290
Elapsed time (sec): 20.760
Maximum memory used (kb): 410976.
Average memory used (kb): N/A
Minor page faults: 99890
Major page faults: 42
Voluntary context switches: 1231