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 22:04:17
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 0.383 0.308 0.444- 10 1.34 8 1.36 7 1.40 2 1.51
2 0.513 0.355 0.502- 9 1.33 3 1.50 1 1.51
3 0.636 0.386 0.421- 6 1.34 4 1.36 5 1.40 2 1.50
4 0.726 0.453 0.498- 3 1.36
5 0.698 0.268 0.380- 3 1.40
6 0.608 0.458 0.311- 3 1.34
7 0.391 0.172 0.408- 1 1.40
8 0.284 0.317 0.537- 1 1.36
9 0.539 0.305 0.622- 2 1.33
10 0.348 0.376 0.334- 1 1.34
11 0.474 0.627 0.520-
12 0.496 0.753 0.485-
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)
0.382561320 0.307725290 0.443808190
0.513156070 0.355358300 0.502188560
0.635665280 0.386487000 0.421370950
0.725644450 0.453042970 0.498021220
0.698421830 0.268412420 0.379843790
0.608087240 0.457640060 0.310683080
0.390724380 0.172472110 0.407800630
0.283847450 0.316703020 0.537069030
0.538945750 0.304850970 0.622173920
0.347652470 0.376141850 0.333551490
0.473683350 0.626803550 0.519995740
0.496290270 0.752798950 0.484575140
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)
0.38256132 0.30772529 0.44380819
0.51315607 0.35535830 0.50218856
0.63566528 0.38648700 0.42137095
0.72564445 0.45304297 0.49802122
0.69842183 0.26841242 0.37984379
0.60808724 0.45764006 0.31068308
0.39072438 0.17247211 0.40780063
0.28384745 0.31670302 0.53706903
0.53894575 0.30485097 0.62217392
0.34765247 0.37614185 0.33355149
0.47368335 0.62680355 0.51999574
0.49629027 0.75279895 0.48457514
position of ions in cartesian coordinates (Angst):
3.82561320 3.07725290 4.43808190
5.13156070 3.55358300 5.02188560
6.35665280 3.86487000 4.21370950
7.25644450 4.53042970 4.98021220
6.98421830 2.68412420 3.79843790
6.08087240 4.57640060 3.10683080
3.90724380 1.72472110 4.07800630
2.83847450 3.16703020 5.37069030
5.38945750 3.04850970 6.22173920
3.47652470 3.76141850 3.33551490
4.73683350 6.26803550 5.19995740
4.96290270 7.52798950 4.84575140
--------------------------------------------------------------------------------------------------------
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 85064. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1270. 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 1348
Maximum index for augmentation-charges 399 (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) : 0.6635280E+03 (-0.2010603E+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 = 2420.51574654
-Hartree energ DENC = -6749.75131148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.70233197
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00932453
eigenvalues EBANDS = -371.25112108
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 663.52800377 eV
energy without entropy = 663.51867924 energy(sigma->0) = 663.52489559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.5661650E+03 (-0.5368667E+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 = 2420.51574654
-Hartree energ DENC = -6749.75131148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.70233197
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00461183
eigenvalues EBANDS = -937.41144276
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 97.36296940 eV
energy without entropy = 97.35835756 energy(sigma->0) = 97.36143212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1532617E+03 (-0.1508057E+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 = 2420.51574654
-Hartree energ DENC = -6749.75131148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.70233197
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03994065
eigenvalues EBANDS = -1090.62860503
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.89874536 eV
energy without entropy = -55.85880471 energy(sigma->0) = -55.88543181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4627646E+01 (-0.4596185E+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 = 2420.51574654
-Hartree energ DENC = -6749.75131148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.70233197
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05632451
eigenvalues EBANDS = -1095.23986756
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.52639175 eV
energy without entropy = -60.47006724 energy(sigma->0) = -60.50761692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.8740740E-01 (-0.8732108E-01)
number of electron 63.0000070 magnetization
augmentation part 9.5401953 magnetization
Broyden mixing:
rms(total) = 0.12681E+01 rms(broyden)= 0.12608E+01
rms(prec ) = 0.15026E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6749.75131148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.70233197
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05640766
eigenvalues EBANDS = -1095.32719182
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.61379915 eV
energy without entropy = -60.55739149 energy(sigma->0) = -60.59499660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2498301E+01 (-0.9566088E+00)
number of electron 63.0000066 magnetization
augmentation part 9.0858706 magnetization
Broyden mixing:
rms(total) = 0.65165E+00 rms(broyden)= 0.65037E+00
rms(prec ) = 0.70963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
1.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6795.01639340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.30291282
PAW double counting = 4674.33228876 -4713.32785644
entropy T*S EENTRO = -0.05640839
eigenvalues EBANDS = -1049.60585027
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.11549822 eV
energy without entropy = -58.05908983 energy(sigma->0) = -58.09669543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1510514E+00 (-0.8539611E-01)
number of electron 63.0000067 magnetization
augmentation part 9.0965823 magnetization
Broyden mixing:
rms(total) = 0.30808E+00 rms(broyden)= 0.30803E+00
rms(prec ) = 0.33879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
1.0533 2.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6800.48184765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.84808872
PAW double counting = 5107.12512762 -5145.21750174
entropy T*S EENTRO = -0.05640658
eigenvalues EBANDS = -1045.43771587
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.96444681 eV
energy without entropy = -57.90804023 energy(sigma->0) = -57.94564462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3889839E-03 (-0.1450943E-01)
number of electron 63.0000067 magnetization
augmentation part 9.1063110 magnetization
Broyden mixing:
rms(total) = 0.55896E-01 rms(broyden)= 0.55850E-01
rms(prec ) = 0.66184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
2.4153 1.0390 1.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6804.07403645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.27222922
PAW double counting = 5508.54955444 -5546.04843597
entropy T*S EENTRO = -0.05640605
eigenvalues EBANDS = -1042.86277172
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.96405783 eV
energy without entropy = -57.90765178 energy(sigma->0) = -57.94525581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3340970E-02 (-0.2063237E-02)
number of electron 63.0000067 magnetization
augmentation part 9.0949586 magnetization
Broyden mixing:
rms(total) = 0.21820E-01 rms(broyden)= 0.21786E-01
rms(prec ) = 0.26183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
2.3992 1.8185 0.9748 0.9748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6805.82996591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.43719868
PAW double counting = 5588.99556255 -5626.43212804
entropy T*S EENTRO = -0.05640651
eigenvalues EBANDS = -1041.33746825
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.96739880 eV
energy without entropy = -57.91099229 energy(sigma->0) = -57.94859663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.6555823E-03 (-0.2243309E-03)
number of electron 63.0000067 magnetization
augmentation part 9.0969165 magnetization
Broyden mixing:
rms(total) = 0.74227E-02 rms(broyden)= 0.74171E-02
rms(prec ) = 0.10398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
2.4726 1.9094 1.0252 1.0252 1.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6805.39756109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41706506
PAW double counting = 5596.15009107 -5633.56038299
entropy T*S EENTRO = -0.05640674
eigenvalues EBANDS = -1041.77666838
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.96805438 eV
energy without entropy = -57.91164764 energy(sigma->0) = -57.94925214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5414292E-03 (-0.2669858E-04)
number of electron 63.0000067 magnetization
augmentation part 9.0975938 magnetization
Broyden mixing:
rms(total) = 0.26791E-02 rms(broyden)= 0.26774E-02
rms(prec ) = 0.52961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
2.4944 2.3140 1.4385 1.0152 1.0152 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6805.29037689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41314063
PAW double counting = 5598.65833991 -5636.06933665
entropy T*S EENTRO = -0.05640671
eigenvalues EBANDS = -1041.87976479
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.96859581 eV
energy without entropy = -57.91218910 energy(sigma->0) = -57.94979358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5793737E-03 (-0.8099659E-05)
number of electron 63.0000067 magnetization
augmentation part 9.0979117 magnetization
Broyden mixing:
rms(total) = 0.11931E-02 rms(broyden)= 0.11918E-02
rms(prec ) = 0.30658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.6162 2.3483 1.6498 1.0368 1.0368 1.0398 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6805.24956570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41188740
PAW double counting = 5597.69572282 -5635.11276507
entropy T*S EENTRO = -0.05640666
eigenvalues EBANDS = -1041.91385667
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.96917519 eV
energy without entropy = -57.91276853 energy(sigma->0) = -57.95037297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3128707E-03 (-0.2387158E-05)
number of electron 63.0000067 magnetization
augmentation part 9.0977276 magnetization
Broyden mixing:
rms(total) = 0.73310E-03 rms(broyden)= 0.73267E-03
rms(prec ) = 0.21150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6042
2.9805 2.4264 2.0192 0.9912 0.9912 1.1158 1.1547 1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6805.27120552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41398497
PAW double counting = 5597.54972723 -5634.96921219
entropy T*S EENTRO = -0.05640662
eigenvalues EBANDS = -1041.89218462
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.96948806 eV
energy without entropy = -57.91308143 energy(sigma->0) = -57.95068585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3564046E-03 (-0.4153818E-05)
number of electron 63.0000067 magnetization
augmentation part 9.0975597 magnetization
Broyden mixing:
rms(total) = 0.54258E-03 rms(broyden)= 0.54199E-03
rms(prec ) = 0.12024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
3.2587 2.4702 1.9438 0.9810 1.0155 1.0155 1.3496 1.2398 1.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6805.27894793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41455041
PAW double counting = 5597.21539141 -5634.63542704
entropy T*S EENTRO = -0.05640655
eigenvalues EBANDS = -1041.88481346
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.96984446 eV
energy without entropy = -57.91343791 energy(sigma->0) = -57.95104228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1519096E-03 (-0.1076350E-05)
number of electron 63.0000067 magnetization
augmentation part 9.0976897 magnetization
Broyden mixing:
rms(total) = 0.28900E-03 rms(broyden)= 0.28874E-03
rms(prec ) = 0.69725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
4.5039 2.6936 2.4237 1.9058 1.3387 1.0810 1.0810 0.9764 0.9764 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6805.26606678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41281809
PAW double counting = 5597.25363793 -5634.67155135
entropy T*S EENTRO = -0.05640649
eigenvalues EBANDS = -1041.89823646
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.96999637 eV
energy without entropy = -57.91358988 energy(sigma->0) = -57.95119421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.9924310E-04 (-0.9345723E-06)
number of electron 63.0000067 magnetization
augmentation part 9.0977068 magnetization
Broyden mixing:
rms(total) = 0.28119E-03 rms(broyden)= 0.28109E-03
rms(prec ) = 0.46094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7869
5.0371 2.7634 2.4019 1.7975 1.2438 1.2438 1.2659 1.0136 1.0136 0.9375
0.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6805.27261153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41253450
PAW double counting = 5597.43563651 -5634.85271320
entropy T*S EENTRO = -0.05640644
eigenvalues EBANDS = -1041.89234415
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.97009561 eV
energy without entropy = -57.91368918 energy(sigma->0) = -57.95129347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2788606E-04 (-0.3209731E-06)
number of electron 63.0000067 magnetization
augmentation part 9.0976189 magnetization
Broyden mixing:
rms(total) = 0.20080E-03 rms(broyden)= 0.20058E-03
rms(prec ) = 0.31879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
5.9915 2.9049 2.4370 2.1318 1.4119 1.4119 1.0755 1.0755 0.9900 0.9900
0.9869 0.8396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6805.28602454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41322063
PAW double counting = 5597.42923891 -5634.84719105
entropy T*S EENTRO = -0.05640643
eigenvalues EBANDS = -1041.87876971
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.97012350 eV
energy without entropy = -57.91371707 energy(sigma->0) = -57.95132136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2066448E-04 (-0.1697190E-06)
number of electron 63.0000067 magnetization
augmentation part 9.0976247 magnetization
Broyden mixing:
rms(total) = 0.15244E-03 rms(broyden)= 0.15242E-03
rms(prec ) = 0.21370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9324
6.6820 3.1448 2.5023 2.0846 2.0846 1.2153 1.2153 1.2288 1.0201 1.0201
1.0149 1.0149 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6805.28730694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41305207
PAW double counting = 5597.46589023 -5634.88387755
entropy T*S EENTRO = -0.05640642
eigenvalues EBANDS = -1041.87730424
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.97014417 eV
energy without entropy = -57.91373775 energy(sigma->0) = -57.95134203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1027742E-04 (-0.1450534E-06)
number of electron 63.0000067 magnetization
augmentation part 9.0976588 magnetization
Broyden mixing:
rms(total) = 0.10092E-03 rms(broyden)= 0.10074E-03
rms(prec ) = 0.13338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0118
7.5455 3.6974 2.6805 2.4047 2.0067 1.1117 1.1117 1.3233 1.3233 0.9994
0.9994 1.0328 1.0328 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6805.28482470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41281214
PAW double counting = 5597.42426009 -5634.84228781
entropy T*S EENTRO = -0.05640641
eigenvalues EBANDS = -1041.87951644
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.97015444 eV
energy without entropy = -57.91374803 energy(sigma->0) = -57.95135230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4160232E-05 (-0.3845126E-07)
number of electron 63.0000067 magnetization
augmentation part 9.0976588 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2420.51574654
-Hartree energ DENC = -6805.28452620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41282227
PAW double counting = 5597.40897376 -5634.82706758
entropy T*S EENTRO = -0.05640641
eigenvalues EBANDS = -1041.87976314
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.97015860 eV
energy without entropy = -57.91375219 energy(sigma->0) = -57.95135646
--------------------------------------------------------------------------------------------------------
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 -65.0120 2 -62.3821 3 -64.9907 4 -86.7083 5 -86.3303
6 -86.8698 7 -86.3496 8 -86.7100 9 -87.5778 10 -86.9130
11 -40.7704 12 -40.8254
E-fermi : -5.5484 XC(G=0): -1.9250 alpha+bet : -0.8076
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0769 2.00000
2 -32.8882 2.00000
3 -32.3047 2.00000
4 -30.9586 2.00000
5 -30.9158 2.00000
6 -30.3926 2.00000
7 -30.3513 2.00000
8 -20.2742 2.00000
9 -18.0317 2.00000
10 -16.3471 2.00000
11 -15.1757 2.00000
12 -15.0800 2.00000
13 -14.6087 2.00000
14 -14.3503 2.00000
15 -14.2745 2.00000
16 -14.1639 2.00000
17 -12.3285 2.00000
18 -11.4297 2.00000
19 -11.1626 2.00000
20 -11.0983 2.00000
21 -11.0012 2.00000
22 -10.9638 2.00000
23 -10.4786 2.00000
24 -10.4267 2.00000
25 -10.1106 2.00000
26 -9.9981 2.00000
27 -9.8970 2.00000
28 -9.5685 2.00000
29 -9.5007 2.00000
30 -9.0535 2.00000
31 -7.9261 2.00000
32 -5.5490 1.00515
33 -1.8051 -0.00000
34 -0.3563 -0.00000
35 0.1184 0.00000
36 1.0815 0.00000
37 1.2351 0.00000
38 1.3504 0.00000
39 1.4066 0.00000
40 1.5422 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0780 2.00000
2 -32.8893 2.00000
3 -32.3059 2.00000
4 -30.9600 2.00000
5 -30.9172 2.00000
6 -30.3935 2.00000
7 -30.3527 2.00000
8 -20.2745 2.00000
9 -18.0324 2.00000
10 -16.3478 2.00000
11 -15.1763 2.00000
12 -15.0806 2.00000
13 -14.6096 2.00000
14 -14.3512 2.00000
15 -14.2751 2.00000
16 -14.1651 2.00000
17 -12.3297 2.00000
18 -11.4317 2.00000
19 -11.1638 2.00000
20 -11.0993 2.00000
21 -11.0030 2.00000
22 -10.9649 2.00000
23 -10.4795 2.00000
24 -10.4285 2.00000
25 -10.1122 2.00000
26 -10.0001 2.00000
27 -9.8983 2.00000
28 -9.5700 2.00000
29 -9.5025 2.00000
30 -9.0559 2.00000
31 -7.9266 2.00000
32 -5.5504 1.01689
33 -1.8053 -0.00000
34 -0.3025 -0.00000
35 0.3315 0.00000
36 0.3905 0.00000
37 1.3145 0.00000
38 1.4301 0.00000
39 1.5761 0.00000
40 1.8007 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0780 2.00000
2 -32.8892 2.00000
3 -32.3059 2.00000
4 -30.9602 2.00000
5 -30.9169 2.00000
6 -30.3937 2.00000
7 -30.3527 2.00000
8 -20.2746 2.00000
9 -18.0322 2.00000
10 -16.3478 2.00000
11 -15.1764 2.00000
12 -15.0805 2.00000
13 -14.6094 2.00000
14 -14.3512 2.00000
15 -14.2752 2.00000
16 -14.1651 2.00000
17 -12.3296 2.00000
18 -11.4313 2.00000
19 -11.1639 2.00000
20 -11.0996 2.00000
21 -11.0028 2.00000
22 -10.9653 2.00000
23 -10.4800 2.00000
24 -10.4283 2.00000
25 -10.1127 2.00000
26 -9.9998 2.00000
27 -9.8984 2.00000
28 -9.5702 2.00000
29 -9.5025 2.00000
30 -9.0549 2.00000
31 -7.9258 2.00000
32 -5.5472 0.99054
33 -1.8530 -0.00000
34 -0.2939 -0.00000
35 0.3520 0.00000
36 0.6462 0.00000
37 1.1796 0.00000
38 1.4594 0.00000
39 1.4958 0.00000
40 1.5559 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.0780 2.00000
2 -32.8889 2.00000
3 -32.3059 2.00000
4 -30.9597 2.00000
5 -30.9175 2.00000
6 -30.3937 2.00000
7 -30.3529 2.00000
8 -20.2745 2.00000
9 -18.0322 2.00000
10 -16.3478 2.00000
11 -15.1765 2.00000
12 -15.0805 2.00000
13 -14.6095 2.00000
14 -14.3513 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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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
10.601 14.107 -0.001 -0.003 -0.007 0.003 0.009 0.021
14.107 18.771 -0.002 -0.004 -0.009 0.004 0.012 0.027
-0.001 -0.002 -4.726 0.003 0.003 9.266 -0.005 -0.006
-0.003 -0.004 0.003 -4.729 0.004 -0.005 9.271 -0.007
-0.007 -0.009 0.003 0.004 -4.720 -0.006 -0.007 9.253
0.003 0.004 9.266 -0.005 -0.006 -20.327 0.010 0.012
0.009 0.012 -0.005 9.271 -0.007 0.010 -20.335 0.015
0.021 0.027 -0.006 -0.007 9.253 0.012 0.015 -20.299
total augmentation occupancy for first ion, spin component: 1
7.387 -3.514 0.064 -0.071 -0.168 0.005 -0.025 -0.056
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0.005 0.001 0.129 -0.007 -0.002 0.016 -0.002 -0.001
-0.025 0.019 -0.007 0.143 -0.002 -0.002 0.018 -0.001
-0.056 0.042 -0.002 -0.002 0.131 -0.001 -0.001 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------