vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.09.28 22:04:18
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.382 0.309 0.444- 10 1.34 8 1.35 7 1.39 2 1.65
2 0.504 0.395 0.513- 11 1.23 9 1.44 3 1.59 1 1.65
3 0.634 0.388 0.422- 6 1.35 4 1.36 5 1.38 2 1.59
4 0.728 0.450 0.498- 3 1.36
5 0.688 0.268 0.380- 3 1.38
6 0.608 0.462 0.313- 3 1.35
7 0.401 0.176 0.408- 1 1.39
8 0.282 0.311 0.535- 1 1.35
9 0.537 0.307 0.623- 2 1.44
10 0.346 0.376 0.334- 1 1.34
11 0.475 0.514 0.529- 2 1.23
12 0.509 0.823 0.462-
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)
0.381783730 0.308838470 0.444246360
0.503891880 0.394781810 0.513324080
0.634234490 0.387556800 0.422235160
0.728097440 0.450382380 0.497563700
0.687744860 0.267877690 0.380326280
0.607891060 0.462080090 0.312830100
0.401425760 0.176077120 0.407910110
0.281985140 0.311091970 0.534990940
0.537441240 0.307106780 0.622525800
0.345985360 0.376340610 0.334098660
0.475248340 0.513565500 0.529024420
0.508950560 0.822737250 0.462006150
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)
0.38178373 0.30883847 0.44424636
0.50389188 0.39478181 0.51332408
0.63423449 0.38755680 0.42223516
0.72809744 0.45038238 0.49756370
0.68774486 0.26787769 0.38032628
0.60789106 0.46208009 0.31283010
0.40142576 0.17607712 0.40791011
0.28198514 0.31109197 0.53499094
0.53744124 0.30710678 0.62252580
0.34598536 0.37634061 0.33409866
0.47524834 0.51356550 0.52902442
0.50895056 0.82273725 0.46200615
position of ions in cartesian coordinates (Angst):
3.81783730 3.08838470 4.44246360
5.03891880 3.94781810 5.13324080
6.34234490 3.87556800 4.22235160
7.28097440 4.50382380 4.97563700
6.87744860 2.67877690 3.80326280
6.07891060 4.62080090 3.12830100
4.01425760 1.76077120 4.07910110
2.81985140 3.11091970 5.34990940
5.37441240 3.07106780 6.22525800
3.45985360 3.76340610 3.34098660
4.75248340 5.13565500 5.29024420
5.08950560 8.22737250 4.62006150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 85060. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1266. kBytes
fftplans : 9085. kBytes
grid : 21280. kBytes
one-center: 36. kBytes
wavefun : 23393. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 396 (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 : 816
total energy-change (2. order) : 0.6401959E+03 (-0.2031632E+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 = 2463.32323231
-Hartree energ DENC = -6796.94317839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.56517691
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01086235
eigenvalues EBANDS = -390.04151176
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 640.19589000 eV
energy without entropy = 640.20675235 energy(sigma->0) = 640.19951078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.5529466E+03 (-0.5241925E+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 = 2463.32323231
-Hartree energ DENC = -6796.94317839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.56517691
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01265451
eigenvalues EBANDS = -942.98629503
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 87.24931457 eV
energy without entropy = 87.26196908 energy(sigma->0) = 87.25353274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1443620E+03 (-0.1436609E+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 = 2463.32323231
-Hartree energ DENC = -6796.94317839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.56517691
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05602259
eigenvalues EBANDS = -1087.30492057
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.11267905 eV
energy without entropy = -57.05665646 energy(sigma->0) = -57.09400485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4017200E+01 (-0.4002510E+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 = 2463.32323231
-Hartree energ DENC = -6796.94317839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.56517691
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05641559
eigenvalues EBANDS = -1091.32172724
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.12987872 eV
energy without entropy = -61.07346313 energy(sigma->0) = -61.11107352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.7295628E-01 (-0.7291864E-01)
number of electron 63.0000056 magnetization
augmentation part 9.5620946 magnetization
Broyden mixing:
rms(total) = 0.12862E+01 rms(broyden)= 0.12792E+01
rms(prec ) = 0.15343E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6796.94317839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.56517691
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05641419
eigenvalues EBANDS = -1091.39468492
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.20283500 eV
energy without entropy = -61.14642081 energy(sigma->0) = -61.18403027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2659194E+01 (-0.1032339E+01)
number of electron 63.0000057 magnetization
augmentation part 9.0848999 magnetization
Broyden mixing:
rms(total) = 0.65407E+00 rms(broyden)= 0.65276E+00
rms(prec ) = 0.71296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
1.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6847.33972847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.32452531
PAW double counting = 4657.35050319 -4696.44000833
entropy T*S EENTRO = -0.05641345
eigenvalues EBANDS = -1040.44581414
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.54364144 eV
energy without entropy = -58.48722798 energy(sigma->0) = -58.52483695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1230660E+00 (-0.9010375E-01)
number of electron 63.0000057 magnetization
augmentation part 9.0882640 magnetization
Broyden mixing:
rms(total) = 0.31665E+00 rms(broyden)= 0.31658E+00
rms(prec ) = 0.35014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
1.0697 2.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6855.31277240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.87753136
PAW double counting = 5059.89001078 -5098.06236880
entropy T*S EENTRO = -0.05641377
eigenvalues EBANDS = -1033.81985705
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.42057542 eV
energy without entropy = -58.36416165 energy(sigma->0) = -58.40177083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9480313E-03 (-0.1289211E-01)
number of electron 63.0000056 magnetization
augmentation part 9.1063288 magnetization
Broyden mixing:
rms(total) = 0.59003E-01 rms(broyden)= 0.58952E-01
rms(prec ) = 0.76133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
2.4097 1.0286 1.0286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6860.97968878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.26989382
PAW double counting = 5430.51904386 -5468.02551858
entropy T*S EENTRO = -0.05641417
eigenvalues EBANDS = -1029.21023800
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.41962739 eV
energy without entropy = -58.36321322 energy(sigma->0) = -58.40082267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3078035E-03 (-0.2380779E-02)
number of electron 63.0000056 magnetization
augmentation part 9.0899224 magnetization
Broyden mixing:
rms(total) = 0.22372E-01 rms(broyden)= 0.22338E-01
rms(prec ) = 0.33391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.4271 1.6209 0.9736 0.9736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6864.19900846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.48275893
PAW double counting = 5509.03149934 -5546.48482005
entropy T*S EENTRO = -0.05641435
eigenvalues EBANDS = -1026.25724506
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.41993520 eV
energy without entropy = -58.36352085 energy(sigma->0) = -58.40113041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1419246E-04 (-0.2985345E-03)
number of electron 63.0000056 magnetization
augmentation part 9.0906637 magnetization
Broyden mixing:
rms(total) = 0.96043E-02 rms(broyden)= 0.95990E-02
rms(prec ) = 0.19434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
2.4495 1.8826 1.0136 1.0136 1.0646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6864.43059850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.47714403
PAW double counting = 5515.97384128 -5553.38992480
entropy T*S EENTRO = -0.05641443
eigenvalues EBANDS = -1026.05729144
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.41994939 eV
energy without entropy = -58.36353496 energy(sigma->0) = -58.40114458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6333589E-03 (-0.4682417E-04)
number of electron 63.0000056 magnetization
augmentation part 9.0916948 magnetization
Broyden mixing:
rms(total) = 0.42826E-02 rms(broyden)= 0.42803E-02
rms(prec ) = 0.12683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
2.4581 2.4581 1.0075 1.0075 1.1819 1.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6864.60356607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.46724103
PAW double counting = 5515.12825054 -5552.53831450
entropy T*S EENTRO = -0.05641448
eigenvalues EBANDS = -1025.88107372
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.42058275 eV
energy without entropy = -58.36416827 energy(sigma->0) = -58.40177792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1469279E-02 (-0.5035357E-04)
number of electron 63.0000056 magnetization
augmentation part 9.0922981 magnetization
Broyden mixing:
rms(total) = 0.36192E-02 rms(broyden)= 0.36156E-02
rms(prec ) = 0.72684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5655
2.7985 2.3467 1.7547 0.9899 0.9899 1.0395 1.0395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6864.99252818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.46229962
PAW double counting = 5511.84082331 -5549.25305252
entropy T*S EENTRO = -0.05641457
eigenvalues EBANDS = -1025.48647414
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.42205203 eV
energy without entropy = -58.36563746 energy(sigma->0) = -58.40324717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9992728E-03 (-0.1698708E-04)
number of electron 63.0000056 magnetization
augmentation part 9.0913404 magnetization
Broyden mixing:
rms(total) = 0.19193E-02 rms(broyden)= 0.19178E-02
rms(prec ) = 0.43745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
3.7823 2.4790 2.0679 0.9965 0.9965 1.1907 1.1581 1.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6865.26050710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.46779491
PAW double counting = 5511.49690790 -5548.91451077
entropy T*S EENTRO = -0.05641460
eigenvalues EBANDS = -1025.21961610
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.42305130 eV
energy without entropy = -58.36663670 energy(sigma->0) = -58.40424643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9138190E-03 (-0.1360414E-04)
number of electron 63.0000056 magnetization
augmentation part 9.0913506 magnetization
Broyden mixing:
rms(total) = 0.12631E-02 rms(broyden)= 0.12620E-02
rms(prec ) = 0.24451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7405
4.4684 2.5010 2.1564 1.4335 1.0239 1.0051 1.0051 1.0357 1.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6865.37167274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.46474651
PAW double counting = 5510.88824608 -5548.30241548
entropy T*S EENTRO = -0.05641463
eigenvalues EBANDS = -1025.10974932
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.42396512 eV
energy without entropy = -58.36755049 energy(sigma->0) = -58.40516024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2688067E-03 (-0.1878727E-05)
number of electron 63.0000056 magnetization
augmentation part 9.0911406 magnetization
Broyden mixing:
rms(total) = 0.67979E-03 rms(broyden)= 0.67941E-03
rms(prec ) = 0.15989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9032
5.7326 2.7124 2.3475 1.7876 1.3072 1.0712 1.0712 0.9288 1.0368 1.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6865.40204731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.46482091
PAW double counting = 5511.17173051 -5548.58538547
entropy T*S EENTRO = -0.05641463
eigenvalues EBANDS = -1025.08023238
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.42423392 eV
energy without entropy = -58.36781929 energy(sigma->0) = -58.40542905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3317084E-03 (-0.3950661E-05)
number of electron 63.0000056 magnetization
augmentation part 9.0913042 magnetization
Broyden mixing:
rms(total) = 0.68274E-03 rms(broyden)= 0.68220E-03
rms(prec ) = 0.10170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8932
6.1338 2.9099 2.4197 1.9916 1.2341 0.9536 0.9536 1.0800 1.0800 1.0341
1.0341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6865.38613620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.46228302
PAW double counting = 5511.55413581 -5548.96549555
entropy T*S EENTRO = -0.05641464
eigenvalues EBANDS = -1025.09623252
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.42456563 eV
energy without entropy = -58.36815099 energy(sigma->0) = -58.40576075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.7527761E-04 (-0.6467482E-06)
number of electron 63.0000056 magnetization
augmentation part 9.0912786 magnetization
Broyden mixing:
rms(total) = 0.25276E-03 rms(broyden)= 0.25244E-03
rms(prec ) = 0.47499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
6.9717 3.4083 2.4342 2.3720 1.6592 1.4082 1.0556 1.0556 1.0301 1.0301
0.9528 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6865.38939541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.46254905
PAW double counting = 5511.63981900 -5549.05163664
entropy T*S EENTRO = -0.05641464
eigenvalues EBANDS = -1025.09285673
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.42464091 eV
energy without entropy = -58.36822628 energy(sigma->0) = -58.40583603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6538952E-04 (-0.8568389E-06)
number of electron 63.0000056 magnetization
augmentation part 9.0912507 magnetization
Broyden mixing:
rms(total) = 0.47344E-03 rms(broyden)= 0.47321E-03
rms(prec ) = 0.58998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9797
7.3792 3.5752 2.5363 2.2661 1.8202 1.0105 1.0105 1.1911 1.0712 1.0712
0.9809 0.9809 0.8428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6865.39154207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.46288931
PAW double counting = 5511.54458274 -5548.95742229
entropy T*S EENTRO = -0.05641463
eigenvalues EBANDS = -1025.09009382
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.42470630 eV
energy without entropy = -58.36829167 energy(sigma->0) = -58.40590142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7083934E-05 (-0.1377502E-06)
number of electron 63.0000056 magnetization
augmentation part 9.0912507 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2463.32323231
-Hartree energ DENC = -6865.38645213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.46261313
PAW double counting = 5511.54063696 -5548.95328416
entropy T*S EENTRO = -0.05641463
eigenvalues EBANDS = -1025.09510701
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.42471338 eV
energy without entropy = -58.36829875 energy(sigma->0) = -58.40590851
--------------------------------------------------------------------------------------------------------
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 -64.7580 2 -62.1182 3 -64.7257 4 -86.4916 5 -86.5245
6 -86.6650 7 -86.4048 8 -86.5921 9 -85.8404 10 -86.7341
11 -43.0234 12 -41.9017
E-fermi : -5.9656 XC(G=0): -1.9472 alpha+bet : -0.8076
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9303 2.00000
2 -32.8114 2.00000
3 -30.8835 2.00000
4 -30.7349 2.00000
5 -30.5307 2.00000
6 -30.4070 2.00000
7 -30.1203 2.00000
8 -19.5471 2.00000
9 -17.4034 2.00000
10 -16.2776 2.00000
11 -14.6639 2.00000
12 -14.5934 2.00000
13 -14.5572 2.00000
14 -14.3517 2.00000
15 -13.8531 2.00000
16 -13.1956 2.00000
17 -12.3322 2.00000
18 -11.1082 2.00000
19 -11.0640 2.00000
20 -10.9852 2.00000
21 -10.8965 2.00000
22 -10.3887 2.00000
23 -10.3567 2.00000
24 -10.2779 2.00000
25 -9.9852 2.00000
26 -9.8829 2.00000
27 -9.6862 2.00000
28 -9.5293 2.00000
29 -9.4405 2.00000
30 -8.6676 2.00000
31 -8.0738 2.00000
32 -5.9664 1.00698
33 -0.7369 -0.00000
34 -0.3844 0.00000
35 0.3820 0.00000
36 0.6105 0.00000
37 1.0769 0.00000
38 1.1139 0.00000
39 1.3590 0.00000
40 1.4463 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.9314 2.00000
2 -32.8123 2.00000
3 -30.8848 2.00000
4 -30.7363 2.00000
5 -30.5319 2.00000
6 -30.4085 2.00000
7 -30.1215 2.00000
8 -19.5474 2.00000
9 -17.4040 2.00000
10 -16.2782 2.00000
11 -14.6648 2.00000
12 -14.5941 2.00000
13 -14.5579 2.00000
14 -14.3528 2.00000
15 -13.8537 2.00000
16 -13.1963 2.00000
17 -12.3331 2.00000
18 -11.1095 2.00000
19 -11.0653 2.00000
20 -10.9866 2.00000
21 -10.8976 2.00000
22 -10.3900 2.00000
23 -10.3588 2.00000
24 -10.2793 2.00000
25 -9.9870 2.00000
26 -9.8846 2.00000
27 -9.6882 2.00000
28 -9.5307 2.00000
29 -9.4425 2.00000
30 -8.6687 2.00000
31 -8.0766 2.00000
32 -5.9667 1.00925
33 -0.7286 -0.00000
34 -0.3213 0.00000
35 0.3517 0.00000
36 0.5710 0.00000
37 0.7076 0.00000
38 1.2849 0.00000
39 1.5133 0.00000
40 1.7612 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9313 2.00000
2 -32.8125 2.00000
3 -30.8849 2.00000
4 -30.7360 2.00000
5 -30.5320 2.00000
6 -30.4083 2.00000
7 -30.1216 2.00000
8 -19.5474 2.00000
9 -17.4040 2.00000
10 -16.2782 2.00000
11 -14.6647 2.00000
12 -14.5940 2.00000
13 -14.5578 2.00000
14 -14.3527 2.00000
15 -13.8538 2.00000
16 -13.1964 2.00000
17 -12.3332 2.00000
18 -11.1095 2.00000
19 -11.0655 2.00000
20 -10.9866 2.00000
21 -10.8977 2.00000
22 -10.3902 2.00000
23 -10.3583 2.00000
24 -10.2794 2.00000
25 -9.9871 2.00000
26 -9.8843 2.00000
27 -9.6879 2.00000
28 -9.5309 2.00000
29 -9.4427 2.00000
30 -8.6691 2.00000
31 -8.0755 2.00000
32 -5.9648 0.99282
33 -0.7198 -0.00000
34 -0.4232 0.00000
35 0.4960 0.00000
36 0.5862 0.00000
37 0.6828 0.00000
38 1.4192 0.00000
39 1.4446 0.00000
40 1.6172 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9314 2.00000
2 -32.8122 2.00000
3 -30.8846 2.00000
4 -30.7364 2.00000
5 -30.5320 2.00000
6 -30.4086 2.00000
7 -30.1215 2.00000
8 -19.5474 2.00000
9 -17.4039 2.00000
10 -16.2782 2.00000
11 -14.6648 2.00000
12 -14.5941 2.00000
13 -14.5580 2.00000
14 -14.3528 2.00000
15 -13.8538 2.00000
16 -13.1964 2.00000
17 -12.3331 2.00000
18 -11.1093 2.00000
19 -11.0655 2.00000
20 -10.9865 2.00000
21 -10.8977 2.00000
22 -10.3900 2.00000
23 -10.3582 2.00000
24 -10.2794 2.00000
25 -9.9868 2.00000
26 -9.8846 2.00000
27 -9.6879 2.00000
28 -9.5308 2.00000
29 -9.4429 2.00000
30 -8.6690 2.00000
31 -8.0755 2.00000
32 -5.9667 1.00918
33 -0.7539 -0.00000
34 -0.3292 0.00000
35 0.4189 0.00000
36 0.5660 0.00000
37 0.8194 0.00000
38 1.1945 0.00000
39 1.3026 0.00000
40 1.7889 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9313 2.00000
2 -32.8121 2.00000
3 -30.8846 2.00000
4 -30.7361 2.00000
5 -30.5319 2.00000
6 -30.4085 2.00000
7 -30.1216 2.00000
8 -19.5473 2.00000
9 -17.4038 2.00000
10 -16.2784 2.00000
11 -14.6648 2.00000
12 -14.5940 2.00000
13 -14.5579 2.00000
14 -14.3526 2.00000
15 -13.8537 2.00000
16 -13.1962 2.00000
17 -12.3331 2.00000
18 -11.1095 2.00000
19 -11.0651 2.00000
20 -10.9865 2.00000
21 -10.8974 2.00000
22 -10.3900 2.00000
23 -10.3587 2.00000
24 -10.2794 2.00000
25 -9.9869 2.00000
26 -9.8840 2.00000
27 -9.6879 2.00000
28 -9.5311 2.00000
29 -9.4424 2.00000
30 -8.6688 2.00000
31 -8.0765 2.00000
32 -5.9647 0.99206
33 -0.7110 -0.00000
34 -0.3837 0.00000
35 0.4532 0.00000
36 0.6797 0.00000
37 0.8269 0.00000
38 0.9388 0.00000
39 1.1013 0.00000
40 1.5992 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9312 2.00000
2 -32.8123 2.00000
3 -30.8844 2.00000
4 -30.7364 2.00000
5 -30.5320 2.00000
6 -30.4084 2.00000
7 -30.1214 2.00000
8 -19.5474 2.00000
9 -17.4040 2.00000
10 -16.2782 2.00000
11 -14.6647 2.00000
12 -14.5940 2.00000
13 -14.5578 2.00000
14 -14.3528 2.00000
15 -13.8538 2.00000
16 -13.1963 2.00000
17 -12.3332 2.00000
18 -11.1094 2.00000
19 -11.0653 2.00000
20 -10.9868 2.00000
21 -10.8977 2.00000
22 -10.3899 2.00000
23 -10.3582 2.00000
24 -10.2794 2.00000
25 -9.9866 2.00000
26 -9.8846 2.00000
27 -9.6880 2.00000
28 -9.5304 2.00000
29 -9.4429 2.00000
30 -8.6689 2.00000
31 -8.0756 2.00000
32 -5.9647 0.99209
33 -0.7332 -0.00000
34 -0.3926 0.00000
35 0.5344 0.00000
36 0.6292 0.00000
37 0.8769 0.00000
38 0.9896 0.00000
39 1.0977 0.00000
40 1.5534 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9315 2.00000
2 -32.8122 2.00000
3 -30.8843 2.00000
4 -30.7365 2.00000
5 -30.5317 2.00000
6 -30.4086 2.00000
7 -30.1216 2.00000
8 -19.5474 2.00000
9 -17.4038 2.00000
10 -16.2783 2.00000
11 -14.6648 2.00000
12 -14.5940 2.00000
13 -14.5580 2.00000
14 -14.3526 2.00000
15 -13.8539 2.00000
16 -13.1963 2.00000
17 -12.3330 2.00000
18 -11.1094 2.00000
19 -11.0651 2.00000
20 -10.9866 2.00000
21 -10.8975 2.00000
22 -10.3898 2.00000
23 -10.3588 2.00000
24 -10.2794 2.00000
25 -9.9870 2.00000
26 -9.8843 2.00000
27 -9.6877 2.00000
28 -9.5308 2.00000
29 -9.4427 2.00000
30 -8.6686 2.00000
31 -8.0759 2.00000
32 -5.9666 1.00849
33 -0.7432 -0.00000
34 -0.2862 0.00000
35 0.4954 0.00000
36 0.5727 0.00000
37 0.6688 0.00000
38 1.1184 0.00000
39 1.2442 0.00000
40 1.4825 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.9303 2.00000
2 -32.8114 2.00000
3 -30.8834 2.00000
4 -30.7353 2.00000
5 -30.5307 2.00000
6 -30.4077 2.00000
7 -30.1205 2.00000
8 -19.5470 2.00000
9 -17.4035 2.00000
10 -16.2777 2.00000
11 -14.6642 2.00000
12 -14.5937 2.00000
13 -14.5573 2.00000
14 -14.3520 2.00000
15 -13.8533 2.00000
16 -13.1955 2.00000
17 -12.3325 2.00000
18 -11.1084 2.00000
19 -11.0638 2.00000
20 -10.9857 2.00000
21 -10.8963 2.00000
22 -10.3886 2.00000
23 -10.3575 2.00000
24 -10.2779 2.00000
25 -9.9857 2.00000
26 -9.8831 2.00000
27 -9.6865 2.00000
28 -9.5300 2.00000
29 -9.4411 2.00000
30 -8.6677 2.00000
31 -8.0753 2.00000
32 -5.9643 0.98914
33 -0.7228 -0.00000
34 -0.3619 0.00000
35 0.4791 0.00000
36 0.8278 0.00000
37 0.8801 0.00000
38 1.0807 0.00000
39 1.1187 0.00000
40 1.3629 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.583 14.083 -0.004 -0.004 -0.008 0.011 0.012 0.026
14.083 18.740 -0.005 -0.005 -0.011 0.014 0.016 0.034
-0.004 -0.005 -4.714 0.004 0.006 9.243 -0.007 -0.011
-0.004 -0.005 0.004 -4.717 0.005 -0.007 9.248 -0.010
-0.008 -0.011 0.006 0.005 -4.707 -0.011 -0.010 9.229
0.011 0.014 9.243 -0.007 -0.011 -20.285 0.013 0.022
0.012 0.016 -0.007 9.248 -0.010 0.013 -20.292 0.020
0.026 0.034 -0.011 -0.010 9.229 0.022 0.020 -20.256
total augmentation occupancy for first ion, spin component: 1
7.170 -3.439 -0.021 -0.173 -0.432 -0.006 -0.036 -0.088
-3.439 1.909 0.068 0.163 0.385 0.007 0.024 0.058
-0.021 0.068 1.346 0.004 0.064 0.132 -0.008 -0.006
-0.173 0.163 0.004 1.398 0.036 -0.008 0.141 -0.011
-0.432 0.385 0.064 0.036 1.420 -0.006 -0.010 0.116
-0.006 0.007 0.132 -0.008 -0.006 0.016 -0.002 -0.002
-0.036 0.024 -0.008 0.141 -0.010 -0.002 0.018 -0.003
-0.088 0.058 -0.006 -0.011 0.116 -0.002 -0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------