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 0.381 0.309 0.444- 10 1.33 8 1.34 7 1.40 2 1.63
2 0.507 0.387 0.512- 9 1.39 3 1.57 1 1.63
3 0.635 0.388 0.422- 6 1.34 4 1.35 5 1.39 2 1.57
4 0.728 0.451 0.498- 3 1.35
5 0.691 0.268 0.380- 3 1.39
6 0.608 0.460 0.312- 3 1.34
7 0.399 0.175 0.408- 1 1.40
8 0.282 0.313 0.536- 1 1.34
9 0.538 0.307 0.621- 2 1.39
10 0.347 0.376 0.334- 1 1.33
11 0.473 0.536 0.529-
12 0.507 0.809 0.466-
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)
0.380642390 0.309157070 0.443949310
0.506770490 0.386811460 0.511759780
0.635203290 0.388126600 0.421729080
0.727570730 0.451095150 0.497701700
0.690944420 0.267605590 0.380142330
0.608045940 0.460478780 0.312106760
0.398665080 0.174742650 0.407864310
0.282434610 0.312702710 0.535674600
0.537591050 0.306798170 0.621237310
0.346571970 0.376072900 0.333999100
0.472898130 0.535968140 0.528756870
0.507341760 0.808877270 0.466160600
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)
0.38064239 0.30915707 0.44394931
0.50677049 0.38681146 0.51175978
0.63520329 0.38812660 0.42172908
0.72757073 0.45109515 0.49770170
0.69094442 0.26760559 0.38014233
0.60804594 0.46047878 0.31210676
0.39866508 0.17474265 0.40786431
0.28243461 0.31270271 0.53567460
0.53759105 0.30679817 0.62123731
0.34657197 0.37607290 0.33399910
0.47289813 0.53596814 0.52875687
0.50734176 0.80887727 0.46616060
position of ions in cartesian coordinates (Angst):
3.80642390 3.09157070 4.43949310
5.06770490 3.86811460 5.11759780
6.35203290 3.88126600 4.21729080
7.27570730 4.51095150 4.97701700
6.90944420 2.67605590 3.80142330
6.08045940 4.60478780 3.12106760
3.98665080 1.74742650 4.07864310
2.82434610 3.12702710 5.35674600
5.37591050 3.06798170 6.21237310
3.46571970 3.76072900 3.33999100
4.72898130 5.35968140 5.28756870
5.07341760 8.08877270 4.66160600
--------------------------------------------------------------------------------------------------------
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 85059. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1265. 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 397 (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 : 808
total energy-change (2. order) : 0.6510939E+03 (-0.2018592E+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 = 2450.01636019
-Hartree energ DENC = -6784.04026646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.48026260
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00500602
eigenvalues EBANDS = -378.66045015
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 651.09393345 eV
energy without entropy = 651.09893948 energy(sigma->0) = 651.09560213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.5588793E+03 (-0.5300228E+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 = 2450.01636019
-Hartree energ DENC = -6784.04026646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.48026260
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01310162
eigenvalues EBANDS = -937.53163488
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.21465313 eV
energy without entropy = 92.22775475 energy(sigma->0) = 92.21902033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1479156E+03 (-0.1469140E+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 = 2450.01636019
-Hartree energ DENC = -6784.04026646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.48026260
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05600408
eigenvalues EBANDS = -1085.40428379
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.70089824 eV
energy without entropy = -55.64489416 energy(sigma->0) = -55.68223021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4338511E+01 (-0.4326730E+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 = 2450.01636019
-Hartree energ DENC = -6784.04026646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.48026260
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05640687
eigenvalues EBANDS = -1089.74239226
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.03940951 eV
energy without entropy = -59.98300264 energy(sigma->0) = -60.02060722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.7327688E-01 (-0.7326053E-01)
number of electron 63.0000121 magnetization
augmentation part 9.5648670 magnetization
Broyden mixing:
rms(total) = 0.12687E+01 rms(broyden)= 0.12617E+01
rms(prec ) = 0.15089E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6784.04026646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.48026260
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05640484
eigenvalues EBANDS = -1089.81567118
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.11268639 eV
energy without entropy = -60.05628155 energy(sigma->0) = -60.09388478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2545189E+01 (-0.1007850E+01)
number of electron 63.0000119 magnetization
augmentation part 9.0863885 magnetization
Broyden mixing:
rms(total) = 0.64315E+00 rms(broyden)= 0.64182E+00
rms(prec ) = 0.69663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
1.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6834.78553748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.18233086
PAW double counting = 4660.02003871 -4699.12473798
entropy T*S EENTRO = -0.05640687
eigenvalues EBANDS = -1038.55960694
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.56749737 eV
energy without entropy = -57.51109050 energy(sigma->0) = -57.54869508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9694076E-01 (-0.8431435E-01)
number of electron 63.0000119 magnetization
augmentation part 9.0877608 magnetization
Broyden mixing:
rms(total) = 0.31240E+00 rms(broyden)= 0.31234E+00
rms(prec ) = 0.34281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
1.0718 2.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6841.64824204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.66825874
PAW double counting = 5060.62368967 -5098.81685306
entropy T*S EENTRO = -0.05640844
eigenvalues EBANDS = -1032.99742382
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.47055661 eV
energy without entropy = -57.41414817 energy(sigma->0) = -57.45175379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8247343E-02 (-0.1138710E-01)
number of electron 63.0000118 magnetization
augmentation part 9.1061521 magnetization
Broyden mixing:
rms(total) = 0.56646E-01 rms(broyden)= 0.56605E-01
rms(prec ) = 0.71164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
2.4193 1.0292 1.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6845.90741199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.98955621
PAW double counting = 5433.87850007 -5471.38566825
entropy T*S EENTRO = -0.05640957
eigenvalues EBANDS = -1029.75379277
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.47880395 eV
energy without entropy = -57.42239438 energy(sigma->0) = -57.46000076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1529702E-02 (-0.2313119E-02)
number of electron 63.0000118 magnetization
augmentation part 9.0906469 magnetization
Broyden mixing:
rms(total) = 0.20551E-01 rms(broyden)= 0.20517E-01
rms(prec ) = 0.29197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
2.4185 1.6584 0.9764 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6848.80734925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.19031779
PAW double counting = 5511.88506864 -5549.33669508
entropy T*S EENTRO = -0.05641004
eigenvalues EBANDS = -1027.11168805
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48033365 eV
energy without entropy = -57.42392361 energy(sigma->0) = -57.46153030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2003407E-03 (-0.2570259E-03)
number of electron 63.0000118 magnetization
augmentation part 9.0911955 magnetization
Broyden mixing:
rms(total) = 0.89937E-02 rms(broyden)= 0.89887E-02
rms(prec ) = 0.16737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
2.4844 1.8944 1.0046 1.0046 1.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6848.95964281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.18528933
PAW double counting = 5516.58033679 -5554.00240752
entropy T*S EENTRO = -0.05641018
eigenvalues EBANDS = -1026.98412193
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48053399 eV
energy without entropy = -57.42412381 energy(sigma->0) = -57.46173060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5698729E-03 (-0.4069512E-04)
number of electron 63.0000118 magnetization
augmentation part 9.0921707 magnetization
Broyden mixing:
rms(total) = 0.37680E-02 rms(broyden)= 0.37659E-02
rms(prec ) = 0.10593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.4552 2.2688 0.9919 0.9919 1.0780 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6849.08761151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.17778937
PAW double counting = 5516.84170243 -5554.25780679
entropy T*S EENTRO = -0.05641025
eigenvalues EBANDS = -1026.85518946
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48110386 eV
energy without entropy = -57.42469361 energy(sigma->0) = -57.46230045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1010521E-02 (-0.2332192E-04)
number of electron 63.0000118 magnetization
augmentation part 9.0926389 magnetization
Broyden mixing:
rms(total) = 0.28286E-02 rms(broyden)= 0.28264E-02
rms(prec ) = 0.68293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5888
2.8747 2.4119 1.7684 0.9782 1.0109 1.0388 1.0388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6849.27722933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.17194926
PAW double counting = 5513.68589994 -5551.10462648
entropy T*S EENTRO = -0.05641036
eigenvalues EBANDS = -1026.65811976
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48211438 eV
energy without entropy = -57.42570402 energy(sigma->0) = -57.46331093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1187544E-02 (-0.2293180E-04)
number of electron 63.0000118 magnetization
augmentation part 9.0920963 magnetization
Broyden mixing:
rms(total) = 0.18814E-02 rms(broyden)= 0.18791E-02
rms(prec ) = 0.36368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6996
3.7050 2.4733 2.0679 1.0797 0.9982 0.9982 1.1372 1.1372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6849.55025427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.17419553
PAW double counting = 5512.57889567 -5550.00235527
entropy T*S EENTRO = -0.05641046
eigenvalues EBANDS = -1026.38379546
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48330193 eV
energy without entropy = -57.42689146 energy(sigma->0) = -57.46449844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6276716E-03 (-0.7824682E-05)
number of electron 63.0000118 magnetization
augmentation part 9.0919123 magnetization
Broyden mixing:
rms(total) = 0.99154E-03 rms(broyden)= 0.99058E-03
rms(prec ) = 0.20289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8255
4.6547 2.5580 2.2646 1.8249 1.0386 0.9975 0.9975 1.0467 1.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6849.62301657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.17280884
PAW double counting = 5512.50470570 -5549.92631254
entropy T*S EENTRO = -0.05641049
eigenvalues EBANDS = -1026.31212688
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48392960 eV
energy without entropy = -57.42751911 energy(sigma->0) = -57.46512611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3795507E-03 (-0.2804405E-05)
number of electron 63.0000118 magnetization
augmentation part 9.0918521 magnetization
Broyden mixing:
rms(total) = 0.56190E-03 rms(broyden)= 0.56162E-03
rms(prec ) = 0.10941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8477
5.3165 2.6680 2.3542 1.8979 1.1111 1.1111 0.9917 1.0052 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6849.64016639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.17148159
PAW double counting = 5513.06183127 -5550.48020274
entropy T*S EENTRO = -0.05641050
eigenvalues EBANDS = -1026.29726473
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48430915 eV
energy without entropy = -57.42789866 energy(sigma->0) = -57.46550565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1363066E-03 (-0.1122189E-05)
number of electron 63.0000118 magnetization
augmentation part 9.0917675 magnetization
Broyden mixing:
rms(total) = 0.39649E-03 rms(broyden)= 0.39620E-03
rms(prec ) = 0.70939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9777
6.6032 2.9474 2.4366 2.0790 1.5379 1.0617 1.0617 1.0827 1.0104 1.0104
0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6849.64599650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.17140447
PAW double counting = 5513.24356913 -5550.66164700
entropy T*S EENTRO = -0.05641050
eigenvalues EBANDS = -1026.29178741
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48444546 eV
energy without entropy = -57.42803496 energy(sigma->0) = -57.46564196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9717064E-04 (-0.7464886E-06)
number of electron 63.0000118 magnetization
augmentation part 9.0918553 magnetization
Broyden mixing:
rms(total) = 0.24430E-03 rms(broyden)= 0.24419E-03
rms(prec ) = 0.37654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0025
6.9286 3.1279 2.4647 1.9704 1.9704 1.1475 1.1475 0.9521 0.9956 0.9956
1.1649 1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6849.63776470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.17071051
PAW double counting = 5513.26450587 -5550.68235757
entropy T*S EENTRO = -0.05641049
eigenvalues EBANDS = -1026.29964858
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48454263 eV
energy without entropy = -57.42813214 energy(sigma->0) = -57.46573913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3449592E-04 (-0.2919305E-06)
number of electron 63.0000118 magnetization
augmentation part 9.0918456 magnetization
Broyden mixing:
rms(total) = 0.81754E-04 rms(broyden)= 0.81569E-04
rms(prec ) = 0.14132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0938
7.7837 3.8996 2.6504 2.4190 1.9655 1.0769 1.0769 1.1958 1.1958 0.9765
0.9765 0.9486 1.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6849.63930116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.17104230
PAW double counting = 5513.16502957 -5550.58382252
entropy T*S EENTRO = -0.05641049
eigenvalues EBANDS = -1026.29753717
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48457712 eV
energy without entropy = -57.42816664 energy(sigma->0) = -57.46577363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1033369E-04 (-0.1270412E-06)
number of electron 63.0000118 magnetization
augmentation part 9.0918629 magnetization
Broyden mixing:
rms(total) = 0.12518E-03 rms(broyden)= 0.12514E-03
rms(prec ) = 0.15772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0669
7.9380 3.9934 2.6848 2.3824 2.0364 1.2967 1.2967 1.0951 1.0951 1.0126
1.0126 1.0819 1.0819 0.9296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6849.63587221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.17091254
PAW double counting = 5513.12782456 -5550.54665317
entropy T*S EENTRO = -0.05641049
eigenvalues EBANDS = -1026.30081104
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48458746 eV
energy without entropy = -57.42817697 energy(sigma->0) = -57.46578396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4263028E-05 (-0.5073549E-07)
number of electron 63.0000118 magnetization
augmentation part 9.0918629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2450.01636019
-Hartree energ DENC = -6849.63433590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.17084904
PAW double counting = 5513.14195756 -5550.56061771
entropy T*S EENTRO = -0.05641049
eigenvalues EBANDS = -1026.30245656
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48459172 eV
energy without entropy = -57.42818123 energy(sigma->0) = -57.46578823
--------------------------------------------------------------------------------------------------------
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 -64.7680 2 -62.3031 3 -64.7267 4 -86.5540 5 -86.3359
6 -86.7472 7 -86.2543 8 -86.6582 9 -86.2948 10 -86.8299
11 -42.1185 12 -41.9737
E-fermi : -6.0230 XC(G=0): -1.9555 alpha+bet : -0.8076
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9778 2.00000
2 -32.8425 2.00000
3 -31.0674 2.00000
4 -30.8780 2.00000
5 -30.7138 2.00000
6 -30.3694 2.00000
7 -30.2646 2.00000
8 -19.4963 2.00000
9 -17.4782 2.00000
10 -16.1840 2.00000
11 -14.7401 2.00000
12 -14.6766 2.00000
13 -14.4993 2.00000
14 -14.3282 2.00000
15 -13.9726 2.00000
16 -13.4959 2.00000
17 -11.7022 2.00000
18 -11.0961 2.00000
19 -11.0454 2.00000
20 -10.9964 2.00000
21 -10.8915 2.00000
22 -10.6064 2.00000
23 -10.4302 2.00000
24 -10.3328 2.00000
25 -9.9072 2.00000
26 -9.8232 2.00000
27 -9.8089 2.00000
28 -9.4940 2.00000
29 -9.4135 2.00000
30 -8.3745 2.00000
31 -8.2040 2.00000
32 -6.0242 1.01029
33 -1.8318 -0.00000
34 -0.3320 0.00000
35 0.2356 0.00000
36 0.8878 0.00000
37 1.0555 0.00000
38 1.1675 0.00000
39 1.3564 0.00000
40 1.4809 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.9789 2.00000
2 -32.8435 2.00000
3 -31.0687 2.00000
4 -30.8794 2.00000
5 -30.7151 2.00000
6 -30.3705 2.00000
7 -30.2662 2.00000
8 -19.4966 2.00000
9 -17.4788 2.00000
10 -16.1846 2.00000
11 -14.7410 2.00000
12 -14.6773 2.00000
13 -14.5000 2.00000
14 -14.3292 2.00000
15 -13.9732 2.00000
16 -13.4968 2.00000
17 -11.7031 2.00000
18 -11.0971 2.00000
19 -11.0469 2.00000
20 -10.9977 2.00000
21 -10.8926 2.00000
22 -10.6089 2.00000
23 -10.4311 2.00000
24 -10.3343 2.00000
25 -9.9091 2.00000
26 -9.8252 2.00000
27 -9.8103 2.00000
28 -9.4955 2.00000
29 -9.4154 2.00000
30 -8.3756 2.00000
31 -8.2068 2.00000
32 -6.0245 1.01270
33 -1.8318 -0.00000
34 -0.2846 0.00000
35 0.3371 0.00000
36 0.5549 0.00000
37 0.8631 0.00000
38 1.3496 0.00000
39 1.5388 0.00000
40 1.7490 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9789 2.00000
2 -32.8436 2.00000
3 -31.0688 2.00000
4 -30.8791 2.00000
5 -30.7151 2.00000
6 -30.3707 2.00000
7 -30.2660 2.00000
8 -19.4966 2.00000
9 -17.4788 2.00000
10 -16.1846 2.00000
11 -14.7409 2.00000
12 -14.6773 2.00000
13 -14.4997 2.00000
14 -14.3292 2.00000
15 -13.9733 2.00000
16 -13.4969 2.00000
17 -11.7035 2.00000
18 -11.0973 2.00000
19 -11.0469 2.00000
20 -10.9978 2.00000
21 -10.8928 2.00000
22 -10.6082 2.00000
23 -10.4316 2.00000
24 -10.3343 2.00000
25 -9.9090 2.00000
26 -9.8249 2.00000
27 -9.8103 2.00000
28 -9.4957 2.00000
29 -9.4155 2.00000
30 -8.3754 2.00000
31 -8.2059 2.00000
32 -6.0217 0.98946
33 -1.8587 -0.00000
34 -0.2943 0.00000
35 0.4290 0.00000
36 0.6366 0.00000
37 0.8121 0.00000
38 1.4110 0.00000
39 1.4437 0.00000
40 1.5910 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9790 2.00000
2 -32.8433 2.00000
3 -31.0685 2.00000
4 -30.8795 2.00000
5 -30.7152 2.00000
6 -30.3706 2.00000
7 -30.2662 2.00000
8 -19.4966 2.00000
9 -17.4787 2.00000
10 -16.1846 2.00000
11 -14.7410 2.00000
12 -14.6773 2.00000
13 -14.5001 2.00000
14 -14.3292 2.00000
15 -13.9734 2.00000
16 -13.4969 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
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
10.584 14.085 -0.003 -0.004 -0.008 0.008 0.012 0.027
14.085 18.742 -0.003 -0.005 -0.011 0.010 0.016 0.035
-0.003 -0.003 -4.714 0.004 0.005 9.243 -0.007 -0.010
-0.004 -0.005 0.004 -4.718 0.005 -0.007 9.249 -0.010
-0.008 -0.011 0.005 0.005 -4.707 -0.010 -0.010 9.229
0.008 0.010 9.243 -0.007 -0.010 -20.285 0.013 0.020
0.012 0.016 -0.007 9.249 -0.010 0.013 -20.293 0.020
0.027 0.035 -0.010 -0.010 9.229 0.020 0.020 -20.254
total augmentation occupancy for first ion, spin component: 1
7.262 -3.490 0.034 -0.162 -0.420 0.005 -0.035 -0.088
-3.490 1.933 0.027 0.154 0.379 0.000 0.023 0.058
0.034 0.027 1.328 -0.010 0.060 0.129 -0.010 -0.006
-0.162 0.154 -0.010 1.419 0.040 -0.010 0.145 -0.010
-0.420 0.379 0.060 0.040 1.442 -0.005 -0.010 0.119
0.005 0.000 0.129 -0.010 -0.005 0.016 -0.002 -0.002
-0.035 0.023 -0.010 0.145 -0.010 -0.002 0.019 -0.002
-0.088 0.058 -0.006 -0.010 0.119 -0.002 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------