vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.11.30 15:23:02
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.386 0.422 0.543- 6 1.35 10 1.36 5 1.36 2 1.54
2 0.436 0.569 0.435- 11 1.11 4 1.38 1 1.54 3 1.54
3 0.572 0.544 0.347- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.340 0.604 0.315- 2 1.38
5 0.266 0.462 0.610- 1 1.36
6 0.372 0.280 0.454- 1 1.35
7 0.604 0.686 0.263- 3 1.36
8 0.670 0.516 0.461- 3 1.36
9 0.569 0.416 0.237- 3 1.35
10 0.473 0.393 0.671- 1 1.36
11 0.446 0.679 0.519- 2 1.11
12 0.493 0.895 0.532-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 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
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
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
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.386473890 0.422061500 0.543106630
0.435986540 0.568953920 0.434987510
0.571892250 0.544192220 0.347336710
0.340405590 0.604111410 0.314929980
0.265851200 0.462364250 0.609600940
0.372257970 0.279584860 0.453546550
0.603562970 0.685894520 0.262517000
0.669659300 0.515504130 0.461436480
0.569366320 0.415921010 0.237280230
0.472696970 0.393104800 0.670848740
0.446487280 0.679280000 0.518631910
0.493256120 0.895156320 0.532477440
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
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050
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= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
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
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
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 8
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38647389 0.42206150 0.54310663
0.43598654 0.56895392 0.43498751
0.57189225 0.54419222 0.34733671
0.34040559 0.60411141 0.31492998
0.26585120 0.46236425 0.60960094
0.37225797 0.27958486 0.45354655
0.60356297 0.68589452 0.26251700
0.66965930 0.51550413 0.46143648
0.56936632 0.41592101 0.23728023
0.47269697 0.39310480 0.67084874
0.44648728 0.67928000 0.51863191
0.49325612 0.89515632 0.53247744
position of ions in cartesian coordinates (Angst):
3.86473890 3.37649200 4.34485304
4.35986540 4.55163136 3.47990008
5.71892250 4.35353776 2.77869368
3.40405590 4.83289128 2.51943984
2.65851200 3.69891400 4.87680752
3.72257970 2.23667888 3.62837240
6.03562970 5.48715616 2.10013600
6.69659300 4.12403304 3.69149184
5.69366320 3.32736808 1.89824184
4.72696970 3.14483840 5.36678992
4.46487280 5.43424000 4.14905528
4.93256120 7.16125056 4.25981952
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 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 70 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 65907. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1272. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 396 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.6075587E+03 (-0.2270488E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6017.38543893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.53942846
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00762598
eigenvalues EBANDS = -406.49451041
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 607.55873768 eV
energy without entropy = 607.56636366 energy(sigma->0) = 607.56127967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5707923E+03 (-0.5516625E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6017.38543893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.53942846
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00628144
eigenvalues EBANDS = -977.28812339
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 36.76646924 eV
energy without entropy = 36.77275069 energy(sigma->0) = 36.76856306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9741233E+02 (-0.9701017E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6017.38543893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.53942846
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05523899
eigenvalues EBANDS = -1074.65149262
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.64585754 eV
energy without entropy = -60.59061855 energy(sigma->0) = -60.62744454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1695500E+01 (-0.1689227E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6017.38543893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.53942846
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05530374
eigenvalues EBANDS = -1076.34692781
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.34135747 eV
energy without entropy = -62.28605374 energy(sigma->0) = -62.32292290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4279081E-01 (-0.4277667E-01)
number of electron 63.0000158 magnetization
augmentation part 9.5857801 magnetization
Broyden mixing:
rms(total) = 0.13298E+01 rms(broyden)= 0.13238E+01
rms(prec ) = 0.15794E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6017.38543893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.53942846
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05530616
eigenvalues EBANDS = -1076.38971620
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.38414828 eV
energy without entropy = -62.32884212 energy(sigma->0) = -62.36571289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2777744E+01 (-0.1006687E+01)
number of electron 63.0000150 magnetization
augmentation part 9.1272941 magnetization
Broyden mixing:
rms(total) = 0.67924E+00 rms(broyden)= 0.67820E+00
rms(prec ) = 0.74151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6067.63643363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.29085600
PAW double counting = 4693.65878209 -4732.75057891
entropy T*S EENTRO = -0.05486633
eigenvalues EBANDS = -1025.45807719
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.60640457 eV
energy without entropy = -59.55153824 energy(sigma->0) = -59.58811579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1666909E+00 (-0.9513718E-01)
number of electron 63.0000151 magnetization
augmentation part 9.1276838 magnetization
Broyden mixing:
rms(total) = 0.31764E+00 rms(broyden)= 0.31760E+00
rms(prec ) = 0.34794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5760
1.0760 2.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6076.63757947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.97439248
PAW double counting = 5156.43674164 -5194.64904536
entropy T*S EENTRO = -0.05474983
eigenvalues EBANDS = -1017.85338654
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43971366 eV
energy without entropy = -59.38496383 energy(sigma->0) = -59.42146372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1072607E-02 (-0.1303266E-01)
number of electron 63.0000151 magnetization
augmentation part 9.1409834 magnetization
Broyden mixing:
rms(total) = 0.61301E-01 rms(broyden)= 0.61262E-01
rms(prec ) = 0.72293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
2.4252 1.0657 1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6081.51116363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.42284654
PAW double counting = 5558.76888611 -5596.38243599
entropy T*S EENTRO = -0.05470388
eigenvalues EBANDS = -1014.02598362
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43864105 eV
energy without entropy = -59.38393717 energy(sigma->0) = -59.42040643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2086813E-02 (-0.2005742E-02)
number of electron 63.0000151 magnetization
augmentation part 9.1274450 magnetization
Broyden mixing:
rms(total) = 0.21463E-01 rms(broyden)= 0.21438E-01
rms(prec ) = 0.26131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
2.4021 1.7819 0.9965 0.9965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6083.90348734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62735381
PAW double counting = 5650.15126371 -5687.70441971
entropy T*S EENTRO = -0.05469806
eigenvalues EBANDS = -1011.90065369
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44072787 eV
energy without entropy = -59.38602980 energy(sigma->0) = -59.42249518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2747135E-03 (-0.2804843E-03)
number of electron 63.0000151 magnetization
augmentation part 9.1296340 magnetization
Broyden mixing:
rms(total) = 0.74770E-02 rms(broyden)= 0.74719E-02
rms(prec ) = 0.10721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
2.4520 1.0326 1.0326 1.5462 1.5462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6083.45567877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60654188
PAW double counting = 5655.96490279 -5693.48542716
entropy T*S EENTRO = -0.05471132
eigenvalues EBANDS = -1012.36054342
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44100258 eV
energy without entropy = -59.38629126 energy(sigma->0) = -59.42276547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4193983E-03 (-0.3295350E-04)
number of electron 63.0000151 magnetization
augmentation part 9.1305618 magnetization
Broyden mixing:
rms(total) = 0.25732E-02 rms(broyden)= 0.25719E-02
rms(prec ) = 0.52792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
2.4923 2.2069 1.0356 1.0356 1.3164 1.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6083.38198209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60184913
PAW double counting = 5656.92626379 -5694.44655935
entropy T*S EENTRO = -0.05470974
eigenvalues EBANDS = -1012.43019713
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44142198 eV
energy without entropy = -59.38671224 energy(sigma->0) = -59.42318540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4077498E-03 (-0.8292000E-05)
number of electron 63.0000151 magnetization
augmentation part 9.1304081 magnetization
Broyden mixing:
rms(total) = 0.12944E-02 rms(broyden)= 0.12932E-02
rms(prec ) = 0.30068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
2.6489 2.2923 1.4746 1.4746 0.9518 1.0286 1.0286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6083.38770951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60326792
PAW double counting = 5656.40093470 -5693.92519063
entropy T*S EENTRO = -0.05471053
eigenvalues EBANDS = -1012.42233509
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44182973 eV
energy without entropy = -59.38711920 energy(sigma->0) = -59.42359288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3265742E-03 (-0.4411132E-05)
number of electron 63.0000151 magnetization
augmentation part 9.1301080 magnetization
Broyden mixing:
rms(total) = 0.78582E-03 rms(broyden)= 0.78497E-03
rms(prec ) = 0.17167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6340
3.0127 2.4471 2.0473 1.0123 1.0123 1.0781 1.2311 1.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6083.40210549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60472383
PAW double counting = 5655.93901702 -5693.46480290
entropy T*S EENTRO = -0.05471050
eigenvalues EBANDS = -1012.40819167
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44215630 eV
energy without entropy = -59.38744580 energy(sigma->0) = -59.42391947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1974333E-03 (-0.2211333E-05)
number of electron 63.0000151 magnetization
augmentation part 9.1302414 magnetization
Broyden mixing:
rms(total) = 0.45856E-03 rms(broyden)= 0.45829E-03
rms(prec ) = 0.87999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6885
3.6201 2.5009 2.1015 1.4170 1.2788 1.0200 1.0200 1.1193 1.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6083.36867583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60276521
PAW double counting = 5655.34875403 -5692.87354304
entropy T*S EENTRO = -0.05471000
eigenvalues EBANDS = -1012.44085753
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44235374 eV
energy without entropy = -59.38764374 energy(sigma->0) = -59.42411707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.7328435E-04 (-0.7409968E-06)
number of electron 63.0000151 magnetization
augmentation part 9.1302046 magnetization
Broyden mixing:
rms(total) = 0.24920E-03 rms(broyden)= 0.24910E-03
rms(prec ) = 0.50014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
4.6217 2.6334 2.3365 1.9500 1.2276 1.2276 1.0308 1.0308 0.9743 1.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6083.34880554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60231195
PAW double counting = 5655.43905963 -5692.96313241
entropy T*S EENTRO = -0.05471007
eigenvalues EBANDS = -1012.46106400
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44242702 eV
energy without entropy = -59.38771695 energy(sigma->0) = -59.42419033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4587546E-04 (-0.5279629E-06)
number of electron 63.0000151 magnetization
augmentation part 9.1301599 magnetization
Broyden mixing:
rms(total) = 0.14319E-03 rms(broyden)= 0.14305E-03
rms(prec ) = 0.26883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8164
5.0855 2.7951 2.4280 1.9876 1.1102 1.1102 1.2254 1.2254 0.9735 1.0196
1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6083.32766466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60192881
PAW double counting = 5655.63340695 -5693.15690879
entropy T*S EENTRO = -0.05471011
eigenvalues EBANDS = -1012.48243851
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44247290 eV
energy without entropy = -59.38776279 energy(sigma->0) = -59.42423619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1064300E-04 (-0.1122700E-06)
number of electron 63.0000151 magnetization
augmentation part 9.1301701 magnetization
Broyden mixing:
rms(total) = 0.98148E-04 rms(broyden)= 0.98131E-04
rms(prec ) = 0.18775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9037
5.7240 2.9241 2.4654 2.1459 1.7404 1.4570 1.1725 1.1725 0.9988 0.9988
1.0226 1.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6083.31810083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60171378
PAW double counting = 5655.64732987 -5693.17082366
entropy T*S EENTRO = -0.05471006
eigenvalues EBANDS = -1012.49180605
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44248354 eV
energy without entropy = -59.38777348 energy(sigma->0) = -59.42424685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1177319E-04 (-0.1544496E-06)
number of electron 63.0000151 magnetization
augmentation part 9.1302006 magnetization
Broyden mixing:
rms(total) = 0.71092E-04 rms(broyden)= 0.71018E-04
rms(prec ) = 0.11411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9000
5.8758 3.2210 2.5681 2.1922 2.0638 1.1569 1.1569 1.2047 1.2047 1.0000
1.0000 1.0279 1.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6083.30399448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60149071
PAW double counting = 5655.60168999 -5693.12543187
entropy T*S EENTRO = -0.05471006
eigenvalues EBANDS = -1012.50545302
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44249531 eV
energy without entropy = -59.38778526 energy(sigma->0) = -59.42425863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4214919E-05 (-0.3841351E-07)
number of electron 63.0000151 magnetization
augmentation part 9.1302006 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1658.02394397
-Hartree energ DENC = -6083.30032029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60156937
PAW double counting = 5655.60644718 -5693.13032345
entropy T*S EENTRO = -0.05471010
eigenvalues EBANDS = -1012.50907566
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44249953 eV
energy without entropy = -59.38778943 energy(sigma->0) = -59.42426283
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -64.4473 2 -61.5359 3 -64.4247 4 -85.8056 5 -86.2001
6 -86.2588 7 -86.1844 8 -86.2565 9 -86.2232 10 -86.2758
11 -42.9599 12 -41.4231
E-fermi : -5.5270 XC(G=0): -2.7193 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6763 2.00000
2 -32.5282 2.00000
3 -30.5623 2.00000
4 -30.3844 2.00000
5 -30.3274 2.00000
6 -30.2869 2.00000
7 -30.2597 2.00000
8 -19.8501 2.00000
9 -17.3038 2.00000
10 -15.9956 2.00000
11 -14.4948 2.00000
12 -14.4858 2.00000
13 -14.3656 2.00000
14 -14.0475 2.00000
15 -13.7313 2.00000
16 -13.1938 2.00000
17 -12.3429 2.00000
18 -10.7831 2.00000
19 -10.7606 2.00000
20 -10.6557 2.00000
21 -10.5726 2.00000
22 -10.1707 2.00000
23 -10.1228 2.00000
24 -9.9048 2.00000
25 -9.7547 2.00000
26 -9.5783 2.00000
27 -9.4288 2.00000
28 -9.2082 2.00000
29 -9.0867 2.00000
30 -8.4532 2.00000
31 -8.1691 2.00000
32 -5.5480 1.17668
33 -0.0419 0.00000
34 0.3681 0.00000
35 1.2838 0.00000
36 1.7563 0.00000
37 1.8143 0.00000
38 1.9684 0.00000
39 2.3479 0.00000
40 2.7368 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6761 2.00000
2 -32.5279 2.00000
3 -30.5620 2.00000
4 -30.3834 2.00000
5 -30.3270 2.00000
6 -30.2859 2.00000
7 -30.2590 2.00000
8 -19.8500 2.00000
9 -17.3037 2.00000
10 -15.9950 2.00000
11 -14.4944 2.00000
12 -14.4850 2.00000
13 -14.3653 2.00000
14 -14.0473 2.00000
15 -13.7307 2.00000
16 -13.1936 2.00000
17 -12.3423 2.00000
18 -10.7833 2.00000
19 -10.7605 2.00000
20 -10.6548 2.00000
21 -10.5720 2.00000
22 -10.1705 2.00000
23 -10.1220 2.00000
24 -9.9042 2.00000
25 -9.7541 2.00000
26 -9.5777 2.00000
27 -9.4284 2.00000
28 -9.2073 2.00000
29 -9.0859 2.00000
30 -8.4527 2.00000
31 -8.1681 2.00000
32 -5.5477 1.17422
33 -0.0743 0.00000
34 0.6180 0.00000
35 0.8416 0.00000
36 1.6319 0.00000
37 1.8514 0.00000
38 2.3567 0.00000
39 2.6616 0.00000
40 2.7416 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6758 2.00000
2 -32.5277 2.00000
3 -30.5619 2.00000
4 -30.3835 2.00000
5 -30.3270 2.00000
6 -30.2863 2.00000
7 -30.2590 2.00000
8 -19.8502 2.00000
9 -17.3035 2.00000
10 -15.9942 2.00000
11 -14.4946 2.00000
12 -14.4840 2.00000
13 -14.3649 2.00000
14 -14.0477 2.00000
15 -13.7309 2.00000
16 -13.1931 2.00000
17 -12.3451 2.00000
18 -10.7837 2.00000
19 -10.7623 2.00000
20 -10.6546 2.00000
21 -10.5724 2.00000
22 -10.1697 2.00000
23 -10.1233 2.00000
24 -9.9042 2.00000
25 -9.7547 2.00000
26 -9.5776 2.00000
27 -9.4273 2.00000
28 -9.2096 2.00000
29 -9.0852 2.00000
30 -8.4632 2.00000
31 -8.1679 2.00000
32 -5.5070 0.83232
33 0.0137 0.00000
34 0.6154 0.00000
35 1.0955 0.00000
36 1.4341 0.00000
37 1.8392 0.00000
38 2.1729 0.00000
39 2.2656 0.00000
40 2.4037 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6755 2.00000
2 -32.5278 2.00000
3 -30.5620 2.00000
4 -30.3841 2.00000
5 -30.3266 2.00000
6 -30.2864 2.00000
7 -30.2590 2.00000
8 -19.8497 2.00000
9 -17.3043 2.00000
10 -15.9941 2.00000
11 -14.4955 2.00000
12 -14.4861 2.00000
13 -14.3651 2.00000
14 -14.0460 2.00000
15 -13.7314 2.00000
16 -13.1932 2.00000
17 -12.3431 2.00000
18 -10.7857 2.00000
19 -10.7585 2.00000
20 -10.6547 2.00000
21 -10.5691 2.00000
22 -10.1707 2.00000
23 -10.1213 2.00000
24 -9.9050 2.00000
25 -9.7544 2.00000
26 -9.5768 2.00000
27 -9.4286 2.00000
28 -9.2086 2.00000
29 -9.0850 2.00000
30 -8.4530 2.00000
31 -8.1688 2.00000
32 -5.5464 1.16342
33 -0.1023 0.00000
34 0.8408 0.00000
35 1.0140 0.00000
36 1.4165 0.00000
37 2.0291 0.00000
38 2.0641 0.00000
39 2.3431 0.00000
40 2.4513 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.568 14.062 -0.006 0.005 -0.003 0.020 -0.016 0.009
14.062 18.711 -0.008 0.007 -0.004 0.026 -0.021 0.012
-0.006 -0.008 -4.691 -0.007 0.004 9.196 0.013 -0.007
0.005 0.007 -0.007 -4.694 -0.003 0.013 9.202 0.006
-0.003 -0.004 0.004 -0.003 -4.698 -0.007 0.006 9.208
0.020 0.026 9.196 0.013 -0.007 -20.185 -0.026 0.015
-0.016 -0.021 0.013 9.202 0.006 -0.026 -20.196 -0.013
0.009 0.012 -0.007 0.006 9.208 0.015 -0.013 -20.210
total augmentation occupancy for first ion, spin component: 1
7.590 -3.657 -0.185 0.149 -0.087 -0.051 0.041 -0.024
-3.657 2.002 0.218 -0.176 0.101 0.038 -0.030 0.017
-0.185 0.218 1.483 -0.085 0.052 0.134 0.008 -0.004
0.149 -0.176 -0.085 1.435 -0.040 0.008 0.136 0.004
-0.087 0.101 0.052 -0.040 1.387 -0.004 0.004 0.140
-0.051 0.038 0.134 0.008 -0.004 0.016 0.003 -0.001
0.041 -0.030 0.008 0.136 0.004 0.003 0.017 0.001
-0.024 0.017 -0.004 0.004 0.140 -0.001 0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------