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 2025.09.28 22:04:18
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 = 60
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 0.380 0.309 0.444- 10 1.33 8 1.34 7 1.41 2 1.61
2 0.509 0.377 0.510- 9 1.34 3 1.55 1 1.61
3 0.636 0.389 0.421- 6 1.33 4 1.34 5 1.40 2 1.55
4 0.727 0.452 0.498- 3 1.34
5 0.693 0.268 0.380- 3 1.40
6 0.608 0.459 0.312- 3 1.33
7 0.396 0.174 0.408- 1 1.41
8 0.283 0.314 0.536- 1 1.34
9 0.538 0.306 0.620- 2 1.34
10 0.347 0.376 0.334- 1 1.33
11 0.471 0.559 0.528-
12 0.506 0.796 0.470-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.379898880 0.309157920 0.443640830
0.509339660 0.377118260 0.509879050
0.636098810 0.388723290 0.421254020
0.727046390 0.451616490 0.497802260
0.693313010 0.267505860 0.380083290
0.608155370 0.459187200 0.311595380
0.396333330 0.173704210 0.407810330
0.282914930 0.314067580 0.536225840
0.537814700 0.306452210 0.620486900
0.347076080 0.375893020 0.333955020
0.470961300 0.559079050 0.528313370
0.505727420 0.795931390 0.470035470
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 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 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 = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
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 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.651411 1.230988 5.773444 0.424336
Thomas-Fermi vector in A = 1.721002
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
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 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 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
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.37989888 0.30915792 0.44364083
0.50933966 0.37711826 0.50987905
0.63609881 0.38872329 0.42125402
0.72704639 0.45161649 0.49780226
0.69331301 0.26750586 0.38008329
0.60815537 0.45918720 0.31159538
0.39633333 0.17370421 0.40781033
0.28291493 0.31406758 0.53622584
0.53781470 0.30645221 0.62048690
0.34707608 0.37589302 0.33395502
0.47096130 0.55907905 0.52831337
0.50572742 0.79593139 0.47003547
position of ions in cartesian coordinates (Angst):
3.79898880 3.09157920 4.43640830
5.09339660 3.77118260 5.09879050
6.36098810 3.88723290 4.21254020
7.27046390 4.51616490 4.97802260
6.93313010 2.67505860 3.80083290
6.08155370 4.59187200 3.11595380
3.96333330 1.73704210 4.07810330
2.82914930 3.14067580 5.36225840
5.37814700 3.06452210 6.20486900
3.47076080 3.75893020 3.33955020
4.70961300 5.59079050 5.28313370
5.05727420 7.95931390 4.70035470
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 85060. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1266. kBytes
fftplans : 9085. kBytes
grid : 21280. kBytes
one-center: 36. kBytes
wavefun : 23393. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 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 1338
Maximum index for augmentation-charges 393 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.6622648E+03 (-0.2008811E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6777.41878708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.53110387
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00314073
eigenvalues EBANDS = -369.99352938
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 662.26477883 eV
energy without entropy = 662.26791956 energy(sigma->0) = 662.26582574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.5651957E+03 (-0.5360120E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6777.41878708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.53110387
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00543161
eigenvalues EBANDS = -935.19781703
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 97.06906352 eV
energy without entropy = 97.06363191 energy(sigma->0) = 97.06725299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1513501E+03 (-0.1497841E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6777.41878708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.53110387
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05562020
eigenvalues EBANDS = -1086.48688520
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.28105646 eV
energy without entropy = -54.22543625 energy(sigma->0) = -54.26251639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4659721E+01 (-0.4642186E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6777.41878708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.53110387
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05636589
eigenvalues EBANDS = -1091.14586071
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94077766 eV
energy without entropy = -58.88441176 energy(sigma->0) = -58.92198902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8266757E-01 (-0.8264452E-01)
number of electron 62.9999951 magnetization
augmentation part 9.5698971 magnetization
Broyden mixing:
rms(total) = 0.12667E+01 rms(broyden)= 0.12596E+01
rms(prec ) = 0.15016E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6777.41878708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.53110387
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05636917
eigenvalues EBANDS = -1091.22852500
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.02344523 eV
energy without entropy = -58.96707606 energy(sigma->0) = -59.00465551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2477443E+01 (-0.9999972E+00)
number of electron 62.9999957 magnetization
augmentation part 9.0893430 magnetization
Broyden mixing:
rms(total) = 0.64160E+00 rms(broyden)= 0.64027E+00
rms(prec ) = 0.69120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
1.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6828.38589484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.17075849
PAW double counting = 4670.70244579 -4709.80891220
entropy T*S EENTRO = -0.05638797
eigenvalues EBANDS = -1039.75417225
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.54600195 eV
energy without entropy = -56.48961398 energy(sigma->0) = -56.52720596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8314363E-01 (-0.7994753E-01)
number of electron 62.9999957 magnetization
augmentation part 9.0936365 magnetization
Broyden mixing:
rms(total) = 0.31333E+00 rms(broyden)= 0.31327E+00
rms(prec ) = 0.34129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
1.0576 2.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6832.66503842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.58610254
PAW double counting = 5074.50469893 -5112.70371881
entropy T*S EENTRO = -0.05639183
eigenvalues EBANDS = -1036.71467176
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.46285832 eV
energy without entropy = -56.40646648 energy(sigma->0) = -56.44406104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1583722E-01 (-0.1120853E-01)
number of electron 62.9999957 magnetization
augmentation part 9.1103902 magnetization
Broyden mixing:
rms(total) = 0.55274E-01 rms(broyden)= 0.55238E-01
rms(prec ) = 0.66832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
2.4102 1.0155 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6835.67371116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.88532646
PAW double counting = 5464.85242416 -5502.36929912
entropy T*S EENTRO = -0.05639384
eigenvalues EBANDS = -1034.70320305
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.47869553 eV
energy without entropy = -56.42230169 energy(sigma->0) = -56.45989759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2865968E-02 (-0.2102018E-02)
number of electron 62.9999957 magnetization
augmentation part 9.0973123 magnetization
Broyden mixing:
rms(total) = 0.19872E-01 rms(broyden)= 0.19839E-01
rms(prec ) = 0.25197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
2.4377 1.6086 0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6837.75727801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.05875120
PAW double counting = 5539.77069438 -5577.23247461
entropy T*S EENTRO = -0.05639453
eigenvalues EBANDS = -1032.85102095
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.48156150 eV
energy without entropy = -56.42516697 energy(sigma->0) = -56.46276332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4549381E-03 (-0.2547252E-03)
number of electron 62.9999957 magnetization
augmentation part 9.0968061 magnetization
Broyden mixing:
rms(total) = 0.88114E-02 rms(broyden)= 0.88064E-02
rms(prec ) = 0.12709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.4804 1.8717 0.9871 0.9871 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6837.78875736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.06478574
PAW double counting = 5548.67343593 -5586.11085085
entropy T*S EENTRO = -0.05639446
eigenvalues EBANDS = -1032.85039646
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.48201644 eV
energy without entropy = -56.42562198 energy(sigma->0) = -56.46321828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4531860E-03 (-0.3185830E-04)
number of electron 62.9999957 magnetization
augmentation part 9.0981778 magnetization
Broyden mixing:
rms(total) = 0.31756E-02 rms(broyden)= 0.31740E-02
rms(prec ) = 0.69565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
2.4941 2.1746 0.9689 0.9689 1.0532 1.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6837.65496286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.05375589
PAW double counting = 5548.77412342 -5586.20661851
entropy T*S EENTRO = -0.05639431
eigenvalues EBANDS = -1032.97853428
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.48246962 eV
energy without entropy = -56.42607532 energy(sigma->0) = -56.46367152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5088432E-03 (-0.1016384E-04)
number of electron 62.9999957 magnetization
augmentation part 9.0984391 magnetization
Broyden mixing:
rms(total) = 0.16439E-02 rms(broyden)= 0.16427E-02
rms(prec ) = 0.48284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
2.5490 2.3233 1.5600 0.9110 1.0692 1.0435 1.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6837.66681929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.05090123
PAW double counting = 5547.57203179 -5585.00762302
entropy T*S EENTRO = -0.05639429
eigenvalues EBANDS = -1032.96123591
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.48297847 eV
energy without entropy = -56.42658417 energy(sigma->0) = -56.46418037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7596210E-03 (-0.1157535E-04)
number of electron 62.9999957 magnetization
augmentation part 9.0983202 magnetization
Broyden mixing:
rms(total) = 0.11576E-02 rms(broyden)= 0.11561E-02
rms(prec ) = 0.27475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
2.9655 2.4607 1.9820 0.9909 0.9473 0.9473 1.0395 1.0395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6837.73960358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.05039970
PAW double counting = 5546.28084255 -5583.72099489
entropy T*S EENTRO = -0.05639429
eigenvalues EBANDS = -1032.88414860
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.48373809 eV
energy without entropy = -56.42734380 energy(sigma->0) = -56.46493999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3820036E-03 (-0.4585659E-05)
number of electron 62.9999957 magnetization
augmentation part 9.0982778 magnetization
Broyden mixing:
rms(total) = 0.96244E-03 rms(broyden)= 0.96192E-03
rms(prec ) = 0.17721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
3.5698 2.4985 2.0984 1.6546 0.9578 1.0260 1.0260 1.0305 1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6837.76800030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.04938212
PAW double counting = 5545.90576774 -5583.34640797
entropy T*S EENTRO = -0.05639423
eigenvalues EBANDS = -1032.85462847
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.48412009 eV
energy without entropy = -56.42772586 energy(sigma->0) = -56.46532201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3023195E-03 (-0.3277235E-05)
number of electron 62.9999957 magnetization
augmentation part 9.0981192 magnetization
Broyden mixing:
rms(total) = 0.52562E-03 rms(broyden)= 0.52503E-03
rms(prec ) = 0.87915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7777
4.9388 2.6366 2.3138 1.9922 1.0114 1.0114 0.9488 0.9488 0.9874 0.9874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6837.79037183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.04860072
PAW double counting = 5546.30483040 -5583.74286459
entropy T*S EENTRO = -0.05639417
eigenvalues EBANDS = -1032.83438397
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.48442241 eV
energy without entropy = -56.42802824 energy(sigma->0) = -56.46562436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.7845358E-04 (-0.5404464E-06)
number of electron 62.9999957 magnetization
augmentation part 9.0980689 magnetization
Broyden mixing:
rms(total) = 0.33337E-03 rms(broyden)= 0.33323E-03
rms(prec ) = 0.56174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8478
5.8906 2.7319 2.4075 1.9114 1.2119 1.2119 1.0466 1.0466 0.9866 0.9405
0.9405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6837.79648078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.04832203
PAW double counting = 5546.42460961 -5583.86167312
entropy T*S EENTRO = -0.05639415
eigenvalues EBANDS = -1032.82904547
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.48450086 eV
energy without entropy = -56.42810671 energy(sigma->0) = -56.46570281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6238372E-04 (-0.8102749E-06)
number of electron 62.9999957 magnetization
augmentation part 9.0981269 magnetization
Broyden mixing:
rms(total) = 0.33018E-03 rms(broyden)= 0.32976E-03
rms(prec ) = 0.44578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8642
6.5435 2.8395 2.4241 2.0248 1.4794 0.9257 0.9687 0.9687 1.0535 1.0535
1.0443 1.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6837.80168561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.04799538
PAW double counting = 5546.46977022 -5583.90635487
entropy T*S EENTRO = -0.05639415
eigenvalues EBANDS = -1032.82405524
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.48456325 eV
energy without entropy = -56.42816909 energy(sigma->0) = -56.46576520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1945930E-04 (-0.1488253E-06)
number of electron 62.9999957 magnetization
augmentation part 9.0981213 magnetization
Broyden mixing:
rms(total) = 0.18462E-03 rms(broyden)= 0.18460E-03
rms(prec ) = 0.25607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9513
7.2103 3.1478 2.5032 2.3536 1.8219 1.2122 1.2122 1.0294 1.0294 0.9693
0.9693 0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6837.80395460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.04806691
PAW double counting = 5546.44773191 -5583.88461521
entropy T*S EENTRO = -0.05639415
eigenvalues EBANDS = -1032.82157859
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.48458271 eV
energy without entropy = -56.42818855 energy(sigma->0) = -56.46578466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1610841E-04 (-0.2465431E-06)
number of electron 62.9999957 magnetization
augmentation part 9.0981245 magnetization
Broyden mixing:
rms(total) = 0.15416E-03 rms(broyden)= 0.15384E-03
rms(prec ) = 0.19453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9242
7.5330 3.3152 2.5460 2.3344 1.9863 1.1250 1.1250 1.0649 1.0649 1.0289
1.0289 0.9380 0.9380 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6837.80413418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.04807392
PAW double counting = 5546.41607324 -5583.85320999
entropy T*S EENTRO = -0.05639415
eigenvalues EBANDS = -1032.82116869
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.48459882 eV
energy without entropy = -56.42820467 energy(sigma->0) = -56.46580077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3223608E-05 (-0.4511591E-07)
number of electron 62.9999957 magnetization
augmentation part 9.0981245 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2445.84609888
-Hartree energ DENC = -6837.80354636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.04807383
PAW double counting = 5546.41108624 -5583.84820014
entropy T*S EENTRO = -0.05639415
eigenvalues EBANDS = -1032.82178249
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.48460204 eV
energy without entropy = -56.42820789 energy(sigma->0) = -56.46580399
--------------------------------------------------------------------------------------------------------
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 -64.8633 2 -62.4841 3 -64.8088 4 -86.6581 5 -86.2416
6 -86.8520 7 -86.2176 8 -86.7486 9 -86.9416 10 -86.9437
11 -41.7543 12 -41.9252
E-fermi : -5.9698 XC(G=0): -1.9610 alpha+bet : -0.8076
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0909 2.00000
2 -32.9403 2.00000
3 -31.7485 2.00000
4 -31.0839 2.00000
5 -30.9735 2.00000
6 -30.2933 2.00000
7 -30.2328 2.00000
8 -19.6316 2.00000
9 -17.6282 2.00000
10 -16.2622 2.00000
11 -14.9260 2.00000
12 -14.8375 2.00000
13 -14.5210 2.00000
14 -14.3571 2.00000
15 -14.1490 2.00000
16 -13.9395 2.00000
17 -11.9177 2.00000
18 -11.1518 2.00000
19 -11.0950 2.00000
20 -11.0864 2.00000
21 -10.9427 2.00000
22 -10.8986 2.00000
23 -10.4748 2.00000
24 -10.3493 2.00000
25 -9.9956 2.00000
26 -9.9760 2.00000
27 -9.8081 2.00000
28 -9.5090 2.00000
29 -9.4305 2.00000
30 -8.4426 2.00000
31 -7.7036 2.00000
32 -5.9720 1.01819
33 -3.1010 -0.00000
34 -0.1404 0.00000
35 0.2974 0.00000
36 1.0305 0.00000
37 1.1242 0.00000
38 1.2327 0.00000
39 1.3406 0.00000
40 1.5169 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0919 2.00000
2 -32.9414 2.00000
3 -31.7498 2.00000
4 -31.0854 2.00000
5 -30.9749 2.00000
6 -30.2943 2.00000
7 -30.2344 2.00000
8 -19.6319 2.00000
9 -17.6288 2.00000
10 -16.2629 2.00000
11 -14.9268 2.00000
12 -14.8382 2.00000
13 -14.5218 2.00000
14 -14.3581 2.00000
15 -14.1496 2.00000
16 -13.9406 2.00000
17 -11.9187 2.00000
18 -11.1535 2.00000
19 -11.0961 2.00000
20 -11.0877 2.00000
21 -10.9442 2.00000
22 -10.9003 2.00000
23 -10.4764 2.00000
24 -10.3503 2.00000
25 -9.9974 2.00000
26 -9.9781 2.00000
27 -9.8094 2.00000
28 -9.5105 2.00000
29 -9.4323 2.00000
30 -8.4455 2.00000
31 -7.7046 2.00000
32 -5.9723 1.02139
33 -3.1019 -0.00000
34 -0.0263 0.00000
35 0.3266 0.00000
36 0.5425 0.00000
37 1.0895 0.00000
38 1.4071 0.00000
39 1.5492 0.00000
40 1.7510 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0919 2.00000
2 -32.9414 2.00000
3 -31.7497 2.00000
4 -31.0853 2.00000
5 -30.9747 2.00000
6 -30.2945 2.00000
7 -30.2343 2.00000
8 -19.6319 2.00000
9 -17.6287 2.00000
10 -16.2629 2.00000
11 -14.9267 2.00000
12 -14.8381 2.00000
13 -14.5215 2.00000
14 -14.3580 2.00000
15 -14.1498 2.00000
16 -13.9406 2.00000
17 -11.9187 2.00000
18 -11.1532 2.00000
19 -11.0964 2.00000
20 -11.0878 2.00000
21 -10.9441 2.00000
22 -10.9002 2.00000
23 -10.4763 2.00000
24 -10.3508 2.00000
25 -9.9976 2.00000
26 -9.9777 2.00000
27 -9.8095 2.00000
28 -9.5108 2.00000
29 -9.4324 2.00000
30 -8.4443 2.00000
31 -7.7046 2.00000
32 -5.9676 0.98122
33 -3.1201 -0.00000
34 -0.0501 0.00000
35 0.4441 0.00000
36 0.6450 0.00000
37 0.9989 0.00000
38 1.4063 0.00000
39 1.4470 0.00000
40 1.5771 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.0920 2.00000
2 -32.9411 2.00000
3 -31.7497 2.00000
4 -31.0851 2.00000
5 -30.9751 2.00000
6 -30.2945 2.00000
7 -30.2345 2.00000
8 -19.6319 2.00000
9 -17.6287 2.00000
10 -16.2629 2.00000
11 -14.9269 2.00000
12 -14.8381 2.00000
13 -14.5217 2.00000
14 -14.3581 2.00000
15 -14.1498 2.00000
16 -13.9405 2.00000
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 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
10.591 14.093 -0.002 -0.004 -0.008 0.005 0.011 0.026
14.093 18.753 -0.002 -0.005 -0.011 0.007 0.015 0.035
-0.002 -0.002 -4.719 0.004 0.005 9.252 -0.007 -0.009
-0.004 -0.005 0.004 -4.723 0.005 -0.007 9.258 -0.010
-0.008 -0.011 0.005 0.005 -4.711 -0.009 -0.010 9.237
0.005 0.007 9.252 -0.007 -0.009 -20.302 0.012 0.018
0.011 0.015 -0.007 9.258 -0.010 0.012 -20.311 0.019
0.026 0.035 -0.009 -0.010 9.237 0.018 0.019 -20.271
total augmentation occupancy for first ion, spin component: 1
7.364 -3.542 0.073 -0.146 -0.382 0.011 -0.033 -0.084
-3.542 1.954 -0.004 0.141 0.352 -0.004 0.023 0.056
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-0.146 0.141 -0.021 1.436 0.044 -0.011 0.149 -0.009
-0.382 0.352 0.052 0.044 1.465 -0.005 -0.009 0.122
0.011 -0.004 0.128 -0.011 -0.005 0.016 -0.002 -0.002
-0.033 0.023 -0.011 0.149 -0.009 -0.002 0.019 -0.002
-0.084 0.056 -0.005 -0.009 0.122 -0.002 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------