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 15:22:48
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 0.388 0.422 0.544- 6 1.35 10 1.36 5 1.36 2 1.54
2 0.436 0.567 0.434- 11 1.13 4 1.38 1 1.54 3 1.54
3 0.572 0.546 0.347- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.339 0.603 0.315- 2 1.38
5 0.267 0.462 0.611- 1 1.36
6 0.374 0.278 0.456- 1 1.35
7 0.602 0.688 0.262- 3 1.36
8 0.670 0.519 0.461- 3 1.36
9 0.571 0.417 0.237- 3 1.35
10 0.475 0.396 0.672- 1 1.36
11 0.446 0.679 0.518- 2 1.13
12 0.478 0.863 0.564-
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)
0.387725880 0.421658900 0.544306040
0.435915310 0.567092100 0.433878580
0.572061610 0.545515550 0.346579160
0.339495010 0.603034330 0.315213760
0.267088030 0.461850560 0.610803320
0.374480920 0.278498020 0.456015650
0.601919790 0.687821230 0.261902630
0.669893030 0.519033330 0.460973830
0.570567340 0.417092040 0.236894340
0.474525200 0.395603490 0.671920430
0.446179750 0.679099480 0.518179040
0.477806380 0.863049560 0.563514080
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)
0.38772588 0.42165890 0.54430604
0.43591531 0.56709210 0.43387858
0.57206161 0.54551555 0.34657916
0.33949501 0.60303433 0.31521376
0.26708803 0.46185056 0.61080332
0.37448092 0.27849802 0.45601565
0.60191979 0.68782123 0.26190263
0.66989303 0.51903333 0.46097383
0.57056734 0.41709204 0.23689434
0.47452520 0.39560349 0.67192043
0.44617975 0.67909948 0.51817904
0.47780638 0.86304956 0.56351408
position of ions in cartesian coordinates (Angst):
3.87725880 3.37327120 4.35444832
4.35915310 4.53673680 3.47102864
5.72061610 4.36412440 2.77263328
3.39495010 4.82427464 2.52171008
2.67088030 3.69480448 4.88642656
3.74480920 2.22798416 3.64812520
6.01919790 5.50256984 2.09522104
6.69893030 4.15226664 3.68779064
5.70567340 3.33673632 1.89515472
4.74525200 3.16482792 5.37536344
4.46179750 5.43279584 4.14543232
4.77806380 6.90439648 4.50811264
--------------------------------------------------------------------------------------------------------
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 65908. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1273. 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 399 (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 : 784
total energy-change (2. order) : 0.5966445E+03 (-0.2283201E+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 = 1660.97555565
-Hartree energ DENC = -6019.85446488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62080576
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00501894
eigenvalues EBANDS = -417.97530688
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 596.64451129 eV
energy without entropy = 596.64953023 energy(sigma->0) = 596.64618427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5616609E+03 (-0.5418251E+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 = 1660.97555565
-Hartree energ DENC = -6019.85446488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62080576
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.01651394
eigenvalues EBANDS = -979.65769379
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.98365726 eV
energy without entropy = 34.96714332 energy(sigma->0) = 34.97815261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9562112E+02 (-0.9518906E+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 = 1660.97555565
-Hartree energ DENC = -6019.85446488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62080576
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05581510
eigenvalues EBANDS = -1075.20648940
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.63746739 eV
energy without entropy = -60.58165229 energy(sigma->0) = -60.61886236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1701734E+01 (-0.1694251E+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 = 1660.97555565
-Hartree energ DENC = -6019.85446488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62080576
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05543224
eigenvalues EBANDS = -1076.90860586
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.33920099 eV
energy without entropy = -62.28376875 energy(sigma->0) = -62.32072358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4293716E-01 (-0.4291317E-01)
number of electron 63.0000180 magnetization
augmentation part 9.5831606 magnetization
Broyden mixing:
rms(total) = 0.13247E+01 rms(broyden)= 0.13187E+01
rms(prec ) = 0.15722E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6019.85446488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62080576
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05542640
eigenvalues EBANDS = -1076.95154886
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.38213815 eV
energy without entropy = -62.32671175 energy(sigma->0) = -62.36366268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2740920E+01 (-0.1000158E+01)
number of electron 63.0000171 magnetization
augmentation part 9.1260188 magnetization
Broyden mixing:
rms(total) = 0.67538E+00 rms(broyden)= 0.67434E+00
rms(prec ) = 0.73577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
1.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6069.74083120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.35477818
PAW double counting = 4694.06587827 -4733.14774495
entropy T*S EENTRO = -0.05496591
eigenvalues EBANDS = -1026.41385750
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64121800 eV
energy without entropy = -59.58625210 energy(sigma->0) = -59.62289603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1533967E+00 (-0.9280560E-01)
number of electron 63.0000172 magnetization
augmentation part 9.1252542 magnetization
Broyden mixing:
rms(total) = 0.31589E+00 rms(broyden)= 0.31584E+00
rms(prec ) = 0.34546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5772
1.0788 2.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6078.11575437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.02846065
PAW double counting = 5156.64818891 -5194.85256792
entropy T*S EENTRO = -0.05483591
eigenvalues EBANDS = -1019.43683772
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48782128 eV
energy without entropy = -59.43298537 energy(sigma->0) = -59.46954264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1543885E-02 (-0.1209718E-01)
number of electron 63.0000172 magnetization
augmentation part 9.1399085 magnetization
Broyden mixing:
rms(total) = 0.60889E-01 rms(broyden)= 0.60854E-01
rms(prec ) = 0.71162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
2.4322 1.0628 1.0628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6082.09515567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.46024185
PAW double counting = 5558.15918810 -5595.75970229
entropy T*S EENTRO = -0.05479960
eigenvalues EBANDS = -1016.49466264
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48936516 eV
energy without entropy = -59.43456556 energy(sigma->0) = -59.47109863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2527904E-02 (-0.1966350E-02)
number of electron 63.0000172 magnetization
augmentation part 9.1262522 magnetization
Broyden mixing:
rms(total) = 0.20840E-01 rms(broyden)= 0.20814E-01
rms(prec ) = 0.24638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
2.4048 1.7734 0.9974 0.9974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6084.39582360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66945997
PAW double counting = 5651.30392656 -5688.84608902
entropy T*S EENTRO = -0.05479006
eigenvalues EBANDS = -1014.46410201
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49189306 eV
energy without entropy = -59.43710300 energy(sigma->0) = -59.47362971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2504268E-03 (-0.2452838E-03)
number of electron 63.0000172 magnetization
augmentation part 9.1285937 magnetization
Broyden mixing:
rms(total) = 0.72146E-02 rms(broyden)= 0.72098E-02
rms(prec ) = 0.95361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
2.4683 1.7164 1.0339 1.0339 1.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6083.91330834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64912213
PAW double counting = 5656.22465409 -5693.73774415
entropy T*S EENTRO = -0.05480143
eigenvalues EBANDS = -1014.95559088
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49214349 eV
energy without entropy = -59.43734207 energy(sigma->0) = -59.47387635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2985557E-03 (-0.2694724E-04)
number of electron 63.0000172 magnetization
augmentation part 9.1293450 magnetization
Broyden mixing:
rms(total) = 0.24262E-02 rms(broyden)= 0.24250E-02
rms(prec ) = 0.41909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
2.4740 2.1992 1.0303 1.0303 1.3929 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6083.82576353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64562969
PAW double counting = 5657.79246545 -5695.30641373
entropy T*S EENTRO = -0.05480098
eigenvalues EBANDS = -1015.03908404
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49244205 eV
energy without entropy = -59.43764107 energy(sigma->0) = -59.47417505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2533928E-03 (-0.5837583E-05)
number of electron 63.0000172 magnetization
augmentation part 9.1293302 magnetization
Broyden mixing:
rms(total) = 0.10311E-02 rms(broyden)= 0.10302E-02
rms(prec ) = 0.22490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
2.6042 2.2775 1.4489 1.4489 0.9576 1.0266 1.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6083.79423415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64595281
PAW double counting = 5657.15187925 -5694.66968220
entropy T*S EENTRO = -0.05480206
eigenvalues EBANDS = -1015.06733418
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49269544 eV
energy without entropy = -59.43789338 energy(sigma->0) = -59.47442809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1852813E-03 (-0.2324702E-05)
number of electron 63.0000172 magnetization
augmentation part 9.1290819 magnetization
Broyden mixing:
rms(total) = 0.64637E-03 rms(broyden)= 0.64556E-03
rms(prec ) = 0.13738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5697
2.7489 2.3822 1.9318 1.1712 1.0020 1.0020 1.1597 1.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6083.78462371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64729437
PAW double counting = 5656.94190475 -5694.46091443
entropy T*S EENTRO = -0.05480250
eigenvalues EBANDS = -1015.07726429
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49288072 eV
energy without entropy = -59.43807822 energy(sigma->0) = -59.47461322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1203471E-03 (-0.1006860E-05)
number of electron 63.0000172 magnetization
augmentation part 9.1291654 magnetization
Broyden mixing:
rms(total) = 0.33146E-03 rms(broyden)= 0.33130E-03
rms(prec ) = 0.74385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6225
3.1866 2.4704 2.1465 1.3015 1.3015 1.0170 1.0170 1.0807 1.0807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6083.75316728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64611748
PAW double counting = 5656.53440746 -5694.05294633
entropy T*S EENTRO = -0.05480235
eigenvalues EBANDS = -1015.10813513
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49300107 eV
energy without entropy = -59.43819871 energy(sigma->0) = -59.47473362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6635128E-04 (-0.6281278E-06)
number of electron 63.0000172 magnetization
augmentation part 9.1291624 magnetization
Broyden mixing:
rms(total) = 0.24638E-03 rms(broyden)= 0.24630E-03
rms(prec ) = 0.44661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7330
3.9579 2.6077 2.2991 1.8589 1.2085 1.2085 0.9726 1.0221 1.0221 1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6083.73200028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64558385
PAW double counting = 5656.48897780 -5694.00700468
entropy T*S EENTRO = -0.05480240
eigenvalues EBANDS = -1015.12934680
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49306742 eV
energy without entropy = -59.43826502 energy(sigma->0) = -59.47479995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3869456E-04 (-0.3893750E-06)
number of electron 63.0000172 magnetization
augmentation part 9.1291130 magnetization
Broyden mixing:
rms(total) = 0.11992E-03 rms(broyden)= 0.11979E-03
rms(prec ) = 0.21686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7750
4.7481 2.7718 2.4188 2.0132 1.1632 1.1632 1.0468 1.0147 1.0147 1.0852
1.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6083.71700774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64530319
PAW double counting = 5656.61716608 -5694.13476490
entropy T*S EENTRO = -0.05480242
eigenvalues EBANDS = -1015.14452541
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49310611 eV
energy without entropy = -59.43830369 energy(sigma->0) = -59.47483864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8605892E-05 (-0.9861575E-07)
number of electron 63.0000172 magnetization
augmentation part 9.1291130 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1660.97555565
-Hartree energ DENC = -6083.70963063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64509905
PAW double counting = 5656.65431230 -5694.17183179
entropy T*S EENTRO = -0.05480239
eigenvalues EBANDS = -1015.15178636
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49311472 eV
energy without entropy = -59.43831233 energy(sigma->0) = -59.47484726
--------------------------------------------------------------------------------------------------------
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 -64.4934 2 -61.5879 3 -64.4671 4 -85.9048 5 -86.2285
6 -86.3024 7 -86.2033 8 -86.2892 9 -86.2662 10 -86.3097
11 -42.9020 12 -41.2616
E-fermi : -5.3676 XC(G=0): -2.7025 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7165 2.00000
2 -32.5681 2.00000
3 -30.6276 2.00000
4 -30.4384 2.00000
5 -30.3771 2.00000
6 -30.3243 2.00000
7 -30.3009 2.00000
8 -19.9005 2.00000
9 -17.3511 2.00000
10 -16.0260 2.00000
11 -14.5404 2.00000
12 -14.5286 2.00000
13 -14.4083 2.00000
14 -14.0892 2.00000
15 -13.7777 2.00000
16 -13.2480 2.00000
17 -12.4026 2.00000
18 -10.8143 2.00000
19 -10.7887 2.00000
20 -10.6923 2.00000
21 -10.6020 2.00000
22 -10.2234 2.00000
23 -10.1591 2.00000
24 -9.9373 2.00000
25 -9.7957 2.00000
26 -9.6253 2.00000
27 -9.4633 2.00000
28 -9.2398 2.00000
29 -9.1187 2.00000
30 -8.5778 2.00000
31 -8.2243 2.00000
32 -5.3880 1.17184
33 -0.0758 -0.00000
34 0.3709 0.00000
35 1.3512 0.00000
36 1.7195 0.00000
37 1.8104 0.00000
38 1.9472 0.00000
39 2.4029 0.00000
40 2.7171 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.7164 2.00000
2 -32.5677 2.00000
3 -30.6272 2.00000
4 -30.4374 2.00000
5 -30.3767 2.00000
6 -30.3231 2.00000
7 -30.3005 2.00000
8 -19.9005 2.00000
9 -17.3510 2.00000
10 -16.0255 2.00000
11 -14.5400 2.00000
12 -14.5278 2.00000
13 -14.4081 2.00000
14 -14.0890 2.00000
15 -13.7770 2.00000
16 -13.2477 2.00000
17 -12.4020 2.00000
18 -10.8145 2.00000
19 -10.7886 2.00000
20 -10.6913 2.00000
21 -10.6013 2.00000
22 -10.2233 2.00000
23 -10.1583 2.00000
24 -9.9368 2.00000
25 -9.7950 2.00000
26 -9.6247 2.00000
27 -9.4626 2.00000
28 -9.2389 2.00000
29 -9.1180 2.00000
30 -8.5775 2.00000
31 -8.2233 2.00000
32 -5.3877 1.16909
33 -0.1043 -0.00000
34 0.6120 0.00000
35 0.8651 0.00000
36 1.6707 0.00000
37 1.8133 0.00000
38 2.4159 0.00000
39 2.6634 0.00000
40 2.7536 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.7160 2.00000
2 -32.5676 2.00000
3 -30.6271 2.00000
4 -30.4375 2.00000
5 -30.3767 2.00000
6 -30.3235 2.00000
7 -30.3004 2.00000
8 -19.9006 2.00000
9 -17.3509 2.00000
10 -16.0247 2.00000
11 -14.5402 2.00000
12 -14.5267 2.00000
13 -14.4077 2.00000
14 -14.0894 2.00000
15 -13.7773 2.00000
16 -13.2473 2.00000
17 -12.4044 2.00000
18 -10.8154 2.00000
19 -10.7903 2.00000
20 -10.6911 2.00000
21 -10.6016 2.00000
22 -10.2223 2.00000
23 -10.1585 2.00000
24 -9.9365 2.00000
25 -9.7959 2.00000
26 -9.6244 2.00000
27 -9.4621 2.00000
28 -9.2408 2.00000
29 -9.1174 2.00000
30 -8.5886 2.00000
31 -8.2232 2.00000
32 -5.3482 0.83611
33 -0.0210 0.00000
34 0.6284 0.00000
35 1.0482 0.00000
36 1.5318 0.00000
37 1.8932 0.00000
38 2.1696 0.00000
39 2.2541 0.00000
40 2.4661 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.7156 2.00000
2 -32.5677 2.00000
3 -30.6272 2.00000
4 -30.4380 2.00000
5 -30.3763 2.00000
6 -30.3237 2.00000
7 -30.3003 2.00000
8 -19.9002 2.00000
9 -17.3517 2.00000
10 -16.0245 2.00000
11 -14.5412 2.00000
12 -14.5288 2.00000
13 -14.4078 2.00000
14 -14.0877 2.00000
15 -13.7777 2.00000
16 -13.2472 2.00000
17 -12.4027 2.00000
18 -10.8171 2.00000
19 -10.7865 2.00000
20 -10.6912 2.00000
21 -10.5984 2.00000
22 -10.2236 2.00000
23 -10.1575 2.00000
24 -9.9375 2.00000
25 -9.7954 2.00000
26 -9.6239 2.00000
27 -9.4629 2.00000
28 -9.2402 2.00000
29 -9.1172 2.00000
30 -8.5776 2.00000
31 -8.2242 2.00000
32 -5.3865 1.15904
33 -0.1365 -0.00000
34 0.8743 0.00000
35 0.9830 0.00000
36 1.5082 0.00000
37 1.9900 0.00000
38 2.0782 0.00000
39 2.3453 0.00000
40 2.4412 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.7165 2.00000
2 -32.5677 2.00000
3 -30.6282 2.00000
4 -30.4376 2.00000
5 -30.3772 2.00000
6 -30.3239 2.00000
7 -30.3009 2.00000
8 -19.9007 2.00000
9 -17.3511 2.00000
10 -16.0251 2.00000
11 -14.5403 2.00000
12 -14.5272 2.00000
13 -14.4079 2.00000
14 -14.0898 2.00000
15 -13.7773 2.00000
16 -13.2478 2.00000
17 -12.4048 2.00000
18 -10.8161 2.00000
19 -10.7909 2.00000
20 -10.6914 2.00000
21 -10.6020 2.00000
22 -10.2228 2.00000
23 -10.1593 2.00000
24 -9.9373 2.00000
25 -9.7966 2.00000
26 -9.6245 2.00000
27 -9.4627 2.00000
28 -9.2410 2.00000
29 -9.1183 2.00000
30 -8.5888 2.00000
31 -8.2232 2.00000
32 -5.3484 0.83773
33 -0.0477 -0.00000
34 0.7879 0.00000
35 1.1964 0.00000
36 1.3300 0.00000
37 1.4531 0.00000
38 2.0086 0.00000
39 2.2671 0.00000
40 2.5099 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.7161 2.00000
2 -32.5684 2.00000
3 -30.6273 2.00000
4 -30.4385 2.00000
5 -30.3770 2.00000
6 -30.3239 2.00000
7 -30.3008 2.00000
8 -19.9003 2.00000
9 -17.3519 2.00000
10 -16.0248 2.00000
11 -14.5413 2.00000
12 -14.5291 2.00000
13 -14.4084 2.00000
14 -14.0881 2.00000
15 -13.7780 2.00000
16 -13.2477 2.00000
17 -12.4028 2.00000
18 -10.8183 2.00000
19 -10.7870 2.00000
20 -10.6914 2.00000
21 -10.5984 2.00000
22 -10.2246 2.00000
23 -10.1581 2.00000
24 -9.9380 2.00000
25 -9.7957 2.00000
26 -9.6245 2.00000
27 -9.4634 2.00000
28 -9.2409 2.00000
29 -9.1179 2.00000
30 -8.5784 2.00000
31 -8.2243 2.00000
32 -5.3867 1.16057
33 -0.1451 -0.00000
34 0.8993 0.00000
35 1.3038 0.00000
36 1.4042 0.00000
37 1.4701 0.00000
38 1.7605 0.00000
39 2.3118 0.00000
40 2.7295 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.7172 2.00000
2 -32.5687 2.00000
3 -30.6290 2.00000
4 -30.4388 2.00000
5 -30.3778 2.00000
6 -30.3254 2.00000
7 -30.3016 2.00000
8 -19.9007 2.00000
9 -17.3522 2.00000
10 -16.0244 2.00000
11 -14.5420 2.00000
12 -14.5281 2.00000
13 -14.4087 2.00000
14 -14.0888 2.00000
15 -13.7785 2.00000
16 -13.2482 2.00000
17 -12.4060 2.00000
18 -10.8203 2.00000
19 -10.7900 2.00000
20 -10.6920 2.00000
21 -10.6001 2.00000
22 -10.2245 2.00000
23 -10.1596 2.00000
24 -9.9394 2.00000
25 -9.7984 2.00000
26 -9.6254 2.00000
27 -9.4635 2.00000
28 -9.2433 2.00000
29 -9.1190 2.00000
30 -8.5905 2.00000
31 -8.2255 2.00000
32 -5.3481 0.83550
33 -0.0612 -0.00000
34 1.0324 0.00000
35 1.2966 0.00000
36 1.3493 0.00000
37 1.6519 0.00000
38 1.8195 0.00000
39 2.1213 0.00000
40 2.5834 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.7164 2.00000
2 -32.5679 2.00000
3 -30.6274 2.00000
4 -30.4378 2.00000
5 -30.3764 2.00000
6 -30.3241 2.00000
7 -30.3007 2.00000
8 -19.9006 2.00000
9 -17.3519 2.00000
10 -16.0239 2.00000
11 -14.5414 2.00000
12 -14.5277 2.00000
13 -14.4079 2.00000
14 -14.0882 2.00000
15 -13.7777 2.00000
16 -13.2473 2.00000
17 -12.4051 2.00000
18 -10.8190 2.00000
19 -10.7893 2.00000
20 -10.6912 2.00000
21 -10.5986 2.00000
22 -10.2242 2.00000
23 -10.1584 2.00000
24 -9.9381 2.00000
25 -9.7967 2.00000
26 -9.6241 2.00000
27 -9.4623 2.00000
28 -9.2419 2.00000
29 -9.1170 2.00000
30 -8.5892 2.00000
31 -8.2236 2.00000
32 -5.3474 0.83011
33 -0.0721 -0.00000
34 1.0975 0.00000
35 1.3986 0.00000
36 1.4751 0.00000
37 1.6409 0.00000
38 1.8092 0.00000
39 1.9716 0.00000
40 2.1665 0.00000
--------------------------------------------------------------------------------------------------------
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
10.570 14.066 -0.006 0.005 -0.003 0.019 -0.016 0.008
14.066 18.716 -0.008 0.007 -0.004 0.026 -0.021 0.011
-0.006 -0.008 -4.694 -0.007 0.004 9.201 0.013 -0.007
0.005 0.007 -0.007 -4.696 -0.003 0.013 9.206 0.006
-0.003 -0.004 0.004 -0.003 -4.700 -0.007 0.006 9.213
0.019 0.026 9.201 0.013 -0.007 -20.195 -0.026 0.014
-0.016 -0.021 0.013 9.206 0.006 -0.026 -20.205 -0.012
0.008 0.011 -0.007 0.006 9.213 0.014 -0.012 -20.219
total augmentation occupancy for first ion, spin component: 1
7.618 -3.674 -0.181 0.144 -0.080 -0.051 0.040 -0.022
-3.674 2.011 0.213 -0.173 0.094 0.037 -0.030 0.016
-0.181 0.213 1.483 -0.084 0.049 0.134 0.009 -0.004
0.144 -0.173 -0.084 1.442 -0.039 0.009 0.137 0.004
-0.080 0.094 0.049 -0.039 1.387 -0.004 0.004 0.140
-0.051 0.037 0.134 0.009 -0.004 0.016 0.003 -0.001
0.040 -0.030 0.009 0.137 0.004 0.003 0.017 0.001
-0.022 0.016 -0.004 0.004 0.140 -0.001 0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------