vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.11.30 15:23:01
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.385 0.422 0.542- 6 1.35 5 1.36 10 1.36 2 1.54
2 0.436 0.570 0.436- 11 1.11 4 1.38 1 1.54 3 1.54
3 0.572 0.543 0.348- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.341 0.605 0.315- 2 1.38
5 0.265 0.463 0.608- 1 1.36
6 0.370 0.281 0.451- 1 1.35
7 0.605 0.684 0.263- 3 1.36
8 0.669 0.512 0.462- 3 1.36
9 0.568 0.415 0.238- 3 1.35
10 0.471 0.391 0.670- 1 1.36
11 0.447 0.679 0.519- 2 1.11
12 0.509 0.927 0.501-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.385220960 0.422356710 0.541928040
0.436089290 0.569953730 0.435577610
0.571782750 0.542794820 0.347988790
0.341228010 0.605330270 0.314564890
0.264637810 0.462948650 0.608389620
0.370063900 0.280668210 0.451124260
0.605190460 0.683951050 0.263150710
0.669351440 0.512203180 0.461926530
0.568273130 0.414759800 0.237601180
0.470852190 0.390684690 0.669732350
0.446794820 0.679460510 0.519084790
0.508705870 0.927263090 0.501440800
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 8
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38522096 0.42235671 0.54192804
0.43608929 0.56995373 0.43557761
0.57178275 0.54279482 0.34798879
0.34122801 0.60533027 0.31456489
0.26463781 0.46294865 0.60838962
0.37006390 0.28066821 0.45112426
0.60519046 0.68395105 0.26315071
0.66935144 0.51220318 0.46192653
0.56827313 0.41475980 0.23760118
0.47085219 0.39068469 0.66973235
0.44679482 0.67946051 0.51908479
0.50870587 0.92726309 0.50144080
position of ions in cartesian coordinates (Angst):
3.85220960 3.37885368 4.33542432
4.36089290 4.55962984 3.48462088
5.71782750 4.34235856 2.78391032
3.41228010 4.84264216 2.51651912
2.64637810 3.70358920 4.86711696
3.70063900 2.24534568 3.60899408
6.05190460 5.47160840 2.10520568
6.69351440 4.09762544 3.69541224
5.68273130 3.31807840 1.90080944
4.70852190 3.12547752 5.35785880
4.46794820 5.43568408 4.15267832
5.08705870 7.41810472 4.01152640
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 65908. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1273. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 398 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.6070816E+03 (-0.2270423E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6015.40821622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.47709432
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.02054688
eigenvalues EBANDS = -406.58583704
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 607.08160793 eV
energy without entropy = 607.10215480 energy(sigma->0) = 607.08845689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5706049E+03 (-0.5509485E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6015.40821622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.47709432
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01722817
eigenvalues EBANDS = -977.19400581
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 36.47675786 eV
energy without entropy = 36.49398603 energy(sigma->0) = 36.48250058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9715851E+02 (-0.9676786E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6015.40821622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.47709432
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05532544
eigenvalues EBANDS = -1074.31441993
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.68175353 eV
energy without entropy = -60.62642809 energy(sigma->0) = -60.66331171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1658964E+01 (-0.1652503E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6015.40821622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.47709432
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05541264
eigenvalues EBANDS = -1075.97329626
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.34071706 eV
energy without entropy = -62.28530442 energy(sigma->0) = -62.32224618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4183016E-01 (-0.4181641E-01)
number of electron 63.0000273 magnetization
augmentation part 9.5866120 magnetization
Broyden mixing:
rms(total) = 0.13318E+01 rms(broyden)= 0.13258E+01
rms(prec ) = 0.15823E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6015.40821622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.47709432
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05543244
eigenvalues EBANDS = -1076.01510662
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.38254722 eV
energy without entropy = -62.32711478 energy(sigma->0) = -62.36406974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2790656E+01 (-0.1007652E+01)
number of electron 63.0000262 magnetization
augmentation part 9.1278078 magnetization
Broyden mixing:
rms(total) = 0.68157E+00 rms(broyden)= 0.68053E+00
rms(prec ) = 0.74510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
1.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6065.76185491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.23967436
PAW double counting = 4693.28661910 -4732.38094477
entropy T*S EENTRO = -0.05510449
eigenvalues EBANDS = -1024.97642344
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.59189155 eV
energy without entropy = -59.53678707 energy(sigma->0) = -59.57352339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1769881E+00 (-0.9545148E-01)
number of electron 63.0000263 magnetization
augmentation part 9.1292539 magnetization
Broyden mixing:
rms(total) = 0.31915E+00 rms(broyden)= 0.31910E+00
rms(prec ) = 0.35037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
1.0733 2.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6075.11938058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.93173982
PAW double counting = 5155.95642001 -5194.17124580
entropy T*S EENTRO = -0.05503676
eigenvalues EBANDS = -1017.01354273
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41490342 eV
energy without entropy = -59.35986667 energy(sigma->0) = -59.39655784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4287271E-02 (-0.1373542E-01)
number of electron 63.0000263 magnetization
augmentation part 9.1422912 magnetization
Broyden mixing:
rms(total) = 0.61153E-01 rms(broyden)= 0.61109E-01
rms(prec ) = 0.72807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.4226 1.0668 1.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6080.71883996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.39813639
PAW double counting = 5560.67210585 -5598.29091139
entropy T*S EENTRO = -0.05499707
eigenvalues EBANDS = -1012.47225257
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41061615 eV
energy without entropy = -59.35561908 energy(sigma->0) = -59.39228380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1613113E-02 (-0.2050318E-02)
number of electron 63.0000263 magnetization
augmentation part 9.1287138 magnetization
Broyden mixing:
rms(total) = 0.22049E-01 rms(broyden)= 0.22025E-01
rms(prec ) = 0.27515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
2.4045 1.8032 0.9950 0.9950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6083.31315922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60181841
PAW double counting = 5649.92146731 -5687.48257787
entropy T*S EENTRO = -0.05499343
eigenvalues EBANDS = -1010.14092706
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41222927 eV
energy without entropy = -59.35723584 energy(sigma->0) = -59.39389812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2865513E-03 (-0.2961399E-03)
number of electron 63.0000263 magnetization
augmentation part 9.1305427 magnetization
Broyden mixing:
rms(total) = 0.77628E-02 rms(broyden)= 0.77576E-02
rms(prec ) = 0.11880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
2.4377 1.0342 1.0342 1.5489 1.5489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6082.99250960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58248328
PAW double counting = 5656.57967578 -5694.10670231
entropy T*S EENTRO = -0.05500396
eigenvalues EBANDS = -1010.47660160
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41251582 eV
energy without entropy = -59.35751186 energy(sigma->0) = -59.39418117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5121287E-03 (-0.3698539E-04)
number of electron 63.0000263 magnetization
augmentation part 9.1316851 magnetization
Broyden mixing:
rms(total) = 0.27569E-02 rms(broyden)= 0.27554E-02
rms(prec ) = 0.62969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
2.4978 2.2217 1.0413 1.0413 1.3222 1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6082.93325104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57554333
PAW double counting = 5656.81902994 -5694.34461430
entropy T*S EENTRO = -0.05500249
eigenvalues EBANDS = -1010.53087597
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41302795 eV
energy without entropy = -59.35802546 energy(sigma->0) = -59.39469378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5392831E-03 (-0.1120354E-04)
number of electron 63.0000263 magnetization
augmentation part 9.1314107 magnetization
Broyden mixing:
rms(total) = 0.15589E-02 rms(broyden)= 0.15576E-02
rms(prec ) = 0.36219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
2.6830 2.3093 1.4829 1.4829 0.9564 1.0331 1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6082.99761291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57811907
PAW double counting = 5656.41902482 -5693.94866213
entropy T*S EENTRO = -0.05500296
eigenvalues EBANDS = -1010.46557571
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41356723 eV
energy without entropy = -59.35856427 energy(sigma->0) = -59.39523291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4445197E-03 (-0.6408076E-05)
number of electron 63.0000263 magnetization
augmentation part 9.1310401 magnetization
Broyden mixing:
rms(total) = 0.91809E-03 rms(broyden)= 0.91713E-03
rms(prec ) = 0.19880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6726
3.2327 2.4581 2.0907 1.0224 1.0224 1.0484 1.2533 1.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6083.04452921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57991441
PAW double counting = 5655.72649794 -5693.25789909
entropy T*S EENTRO = -0.05500289
eigenvalues EBANDS = -1010.41913551
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41401175 eV
energy without entropy = -59.35900886 energy(sigma->0) = -59.39567745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2572792E-03 (-0.3294924E-05)
number of electron 63.0000263 magnetization
augmentation part 9.1312627 magnetization
Broyden mixing:
rms(total) = 0.55421E-03 rms(broyden)= 0.55375E-03
rms(prec ) = 0.10267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7227
3.9161 2.5059 2.0986 1.5167 1.0247 1.0247 1.1410 1.1384 1.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6083.01355351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57741936
PAW double counting = 5655.05026715 -5692.58008319
entropy T*S EENTRO = -0.05500247
eigenvalues EBANDS = -1010.44945897
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41426903 eV
energy without entropy = -59.35926656 energy(sigma->0) = -59.39593487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.8228129E-04 (-0.6328282E-06)
number of electron 63.0000263 magnetization
augmentation part 9.1311469 magnetization
Broyden mixing:
rms(total) = 0.25300E-03 rms(broyden)= 0.25287E-03
rms(prec ) = 0.57447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8511
4.9009 2.6857 2.3397 2.0073 1.1751 1.1751 1.0429 1.0429 0.9893 1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6082.99715993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57730899
PAW double counting = 5655.18548079 -5692.71490178
entropy T*S EENTRO = -0.05500262
eigenvalues EBANDS = -1010.46621936
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41435131 eV
energy without entropy = -59.35934869 energy(sigma->0) = -59.39601710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5793957E-04 (-0.7545636E-06)
number of electron 63.0000263 magnetization
augmentation part 9.1311281 magnetization
Broyden mixing:
rms(total) = 0.18230E-03 rms(broyden)= 0.18216E-03
rms(prec ) = 0.32892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8259
5.1926 2.8203 2.4293 1.9859 1.0918 1.0918 1.2315 1.2315 0.9533 1.0285
1.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6082.96309892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57646448
PAW double counting = 5655.41287600 -5692.94139499
entropy T*S EENTRO = -0.05500266
eigenvalues EBANDS = -1010.50039575
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41440925 eV
energy without entropy = -59.35940659 energy(sigma->0) = -59.39607503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1248919E-04 (-0.1180290E-06)
number of electron 63.0000263 magnetization
augmentation part 9.1311434 magnetization
Broyden mixing:
rms(total) = 0.10126E-03 rms(broyden)= 0.10124E-03
rms(prec ) = 0.21197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9096
5.7575 3.0082 2.4743 2.1571 1.8915 1.3696 1.1310 1.1310 0.9783 0.9783
1.0193 1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6082.95141699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57625070
PAW double counting = 5655.42394831 -5692.95249217
entropy T*S EENTRO = -0.05500259
eigenvalues EBANDS = -1010.51185160
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41442174 eV
energy without entropy = -59.35941915 energy(sigma->0) = -59.39608754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1320148E-04 (-0.1782443E-06)
number of electron 63.0000263 magnetization
augmentation part 9.1311739 magnetization
Broyden mixing:
rms(total) = 0.96976E-04 rms(broyden)= 0.96910E-04
rms(prec ) = 0.14954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9183
6.0242 3.3750 2.5533 2.1447 2.0849 1.1418 1.1418 1.2223 1.2223 1.0333
1.0333 0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6082.93500907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57604641
PAW double counting = 5655.37629628 -5692.90508620
entropy T*S EENTRO = -0.05500258
eigenvalues EBANDS = -1010.52782237
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41443494 eV
energy without entropy = -59.35943236 energy(sigma->0) = -59.39610075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5091474E-05 (-0.5072596E-07)
number of electron 63.0000263 magnetization
augmentation part 9.1311739 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1655.73617316
-Hartree energ DENC = -6082.93002138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57614111
PAW double counting = 5655.38471626 -5692.91364325
entropy T*S EENTRO = -0.05500263
eigenvalues EBANDS = -1010.53277274
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41444003 eV
energy without entropy = -59.35943740 energy(sigma->0) = -59.39610582
--------------------------------------------------------------------------------------------------------
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 -64.4118 2 -61.4929 3 -64.3974 4 -85.7312 5 -86.1762
6 -86.2236 7 -86.1731 8 -86.2363 9 -86.1953 10 -86.2500
11 -42.9558 12 -41.4875
E-fermi : -5.5717 XC(G=0): -2.7200 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6495 2.00000
2 -32.5021 2.00000
3 -30.5155 2.00000
4 -30.3457 2.00000
5 -30.2952 2.00000
6 -30.2603 2.00000
7 -30.2227 2.00000
8 -19.8147 2.00000
9 -17.2726 2.00000
10 -15.9706 2.00000
11 -14.4631 2.00000
12 -14.4550 2.00000
13 -14.3367 2.00000
14 -14.0186 2.00000
15 -13.6999 2.00000
16 -13.1518 2.00000
17 -12.2899 2.00000
18 -10.7617 2.00000
19 -10.7406 2.00000
20 -10.6303 2.00000
21 -10.5516 2.00000
22 -10.1313 2.00000
23 -10.0951 2.00000
24 -9.8806 2.00000
25 -9.7248 2.00000
26 -9.5437 2.00000
27 -9.4041 2.00000
28 -9.1849 2.00000
29 -9.0632 2.00000
30 -8.3674 2.00000
31 -8.1335 2.00000
32 -5.5908 1.16141
33 -0.0214 0.00000
34 0.3684 0.00000
35 1.2222 0.00000
36 1.7594 0.00000
37 1.8554 0.00000
38 1.9728 0.00000
39 2.2867 0.00000
40 2.6646 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6493 2.00000
2 -32.5019 2.00000
3 -30.5152 2.00000
4 -30.3448 2.00000
5 -30.2948 2.00000
6 -30.2594 2.00000
7 -30.2218 2.00000
8 -19.8146 2.00000
9 -17.2726 2.00000
10 -15.9700 2.00000
11 -14.4628 2.00000
12 -14.4543 2.00000
13 -14.3364 2.00000
14 -14.0185 2.00000
15 -13.6993 2.00000
16 -13.1516 2.00000
17 -12.2892 2.00000
18 -10.7617 2.00000
19 -10.7404 2.00000
20 -10.6295 2.00000
21 -10.5511 2.00000
22 -10.1309 2.00000
23 -10.0941 2.00000
24 -9.8799 2.00000
25 -9.7241 2.00000
26 -9.5431 2.00000
27 -9.4040 2.00000
28 -9.1840 2.00000
29 -9.0623 2.00000
30 -8.3668 2.00000
31 -8.1325 2.00000
32 -5.5906 1.15935
33 -0.0554 0.00000
34 0.6059 0.00000
35 0.8434 0.00000
36 1.5779 0.00000
37 1.9002 0.00000
38 2.2776 0.00000
39 2.6701 0.00000
40 2.7329 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6490 2.00000
2 -32.5015 2.00000
3 -30.5151 2.00000
4 -30.3450 2.00000
5 -30.2947 2.00000
6 -30.2599 2.00000
7 -30.2219 2.00000
8 -19.8148 2.00000
9 -17.2724 2.00000
10 -15.9692 2.00000
11 -14.4629 2.00000
12 -14.4536 2.00000
13 -14.3359 2.00000
14 -14.0188 2.00000
15 -13.6996 2.00000
16 -13.1511 2.00000
17 -12.2921 2.00000
18 -10.7614 2.00000
19 -10.7423 2.00000
20 -10.6294 2.00000
21 -10.5517 2.00000
22 -10.1302 2.00000
23 -10.0968 2.00000
24 -9.8801 2.00000
25 -9.7246 2.00000
26 -9.5430 2.00000
27 -9.4020 2.00000
28 -9.1870 2.00000
29 -9.0614 2.00000
30 -8.3748 2.00000
31 -8.1320 2.00000
32 -5.5537 0.84834
33 0.0331 0.00000
34 0.6059 0.00000
35 1.1346 0.00000
36 1.3616 0.00000
37 1.7938 0.00000
38 2.1777 0.00000
39 2.2785 0.00000
40 2.3657 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6488 2.00000
2 -32.5017 2.00000
3 -30.5152 2.00000
4 -30.3454 2.00000
5 -30.2944 2.00000
6 -30.2597 2.00000
7 -30.2220 2.00000
8 -19.8144 2.00000
9 -17.2731 2.00000
10 -15.9692 2.00000
11 -14.4637 2.00000
12 -14.4554 2.00000
13 -14.3363 2.00000
14 -14.0171 2.00000
15 -13.7000 2.00000
16 -13.1512 2.00000
17 -12.2900 2.00000
18 -10.7639 2.00000
19 -10.7387 2.00000
20 -10.6294 2.00000
21 -10.5482 2.00000
22 -10.1312 2.00000
23 -10.0936 2.00000
24 -9.8808 2.00000
25 -9.7245 2.00000
26 -9.5422 2.00000
27 -9.4039 2.00000
28 -9.1854 2.00000
29 -9.0614 2.00000
30 -8.3672 2.00000
31 -8.1331 2.00000
32 -5.5893 1.14859
33 -0.0770 0.00000
34 0.7855 0.00000
35 1.0500 0.00000
36 1.3558 0.00000
37 2.0494 0.00000
38 2.0685 0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6495 2.00000
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29 -9.0620 2.00000
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31 -8.1323 2.00000
32 -5.5537 0.84897
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38 1.7412 0.00000
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40 2.4930 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6491 2.00000
2 -32.5025 2.00000
3 -30.5152 2.00000
4 -30.3458 2.00000
5 -30.2952 2.00000
6 -30.2599 2.00000
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14 -14.0175 2.00000
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19 -10.7389 2.00000
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21 -10.5483 2.00000
22 -10.1323 2.00000
23 -10.0941 2.00000
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35 1.3028 0.00000
36 1.3842 0.00000
37 1.4595 0.00000
38 1.7468 0.00000
39 2.2937 0.00000
40 2.6383 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6502 2.00000
2 -32.5027 2.00000
3 -30.5169 2.00000
4 -30.3462 2.00000
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40 2.5524 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6495 2.00000
2 -32.5018 2.00000
3 -30.5155 2.00000
4 -30.3453 2.00000
5 -30.2944 2.00000
6 -30.2605 2.00000
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39 1.9783 0.00000
40 2.1732 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
10.565 14.059 -0.007 0.005 -0.003 0.020 -0.016 0.009
14.059 18.707 -0.009 0.007 -0.004 0.026 -0.021 0.012
-0.007 -0.009 -4.689 -0.006 0.004 9.192 0.013 -0.008
0.005 0.007 -0.006 -4.692 -0.003 0.013 9.198 0.006
-0.003 -0.004 0.004 -0.003 -4.696 -0.008 0.006 9.205
0.020 0.026 9.192 0.013 -0.008 -20.177 -0.025 0.015
-0.016 -0.021 0.013 9.198 0.006 -0.025 -20.190 -0.013
0.009 0.012 -0.008 0.006 9.205 0.015 -0.013 -20.202
total augmentation occupancy for first ion, spin component: 1
7.574 -3.647 -0.187 0.150 -0.092 -0.052 0.041 -0.025
-3.647 1.996 0.221 -0.176 0.105 0.038 -0.030 0.018
-0.187 0.221 1.483 -0.087 0.054 0.133 0.008 -0.004
0.150 -0.176 -0.087 1.430 -0.041 0.008 0.136 0.004
-0.092 0.105 0.054 -0.041 1.387 -0.004 0.004 0.140
-0.052 0.038 0.133 0.008 -0.004 0.015 0.003 -0.002
0.041 -0.030 0.008 0.136 0.004 0.003 0.017 0.001
-0.025 0.018 -0.004 0.004 0.140 -0.002 0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.83308 23.83308 23.83308
Ewald -56.00946 598.61635 1113.12587 139.86365 -330.34506 -204.65973
Hartree 1425.86841 2112.13856 2544.90850 145.65411 -297.17678 -261.32606
E(xc) -329.68555 -329.69087 -329.52100 -0.07834 0.09021 0.44104
Local -2242.98444 -3585.23337 -4519.66019 -293.01999 634.89277 495.18367
n-local -294.01460 -295.24330 -294.15944 -0.37771 -0.56255 1.07097
augment 123.92536 124.38196 122.63930 1.00526 -0.71526 -3.62928
Kinetic 1340.65163 1342.75408 1330.57448 6.84263 -5.98038 -26.66207
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4155929 -8.4435105 -8.2594129 -0.1103803 0.2029486 0.4185391
in kB -21.0676128 -21.1375018 -20.6766314 -0.2763263 0.5080619 1.0477716
external PRESSURE = -20.9605820 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.494E+02 -.930E+01 -.400E+02 -.462E+02 0.162E+02 0.346E+02 -.315E+01 -.682E+01 0.538E+01 0.282E-03 -.299E-04 -.165E-04
0.142E+02 -.141E+03 -.816E+02 -.927E+01 0.141E+03 0.876E+02 -.490E+01 -.279E+00 -.608E+01 0.362E-03 -.228E-03 0.963E-05
-.490E+02 -.421E+02 0.106E+02 0.407E+02 0.431E+02 -.645E+01 0.822E+01 -.943E+00 -.410E+01 -.139E-03 -.167E-03 -.996E-04
0.400E+03 -.223E+03 0.292E+03 -.436E+03 0.234E+03 -.329E+03 0.367E+02 -.117E+02 0.369E+02 0.624E-03 -.209E-03 -.386E-03
0.520E+03 -.838E+02 -.257E+03 -.570E+03 0.962E+02 0.279E+03 0.495E+02 -.125E+02 -.218E+02 0.149E-02 -.147E-03 -.182E-03
0.182E+03 0.480E+03 0.172E+03 -.189E+03 -.527E+03 -.202E+03 0.676E+01 0.468E+02 0.297E+02 0.796E-03 0.542E-03 -.171E-04
-.239E+03 -.427E+03 0.272E+03 0.253E+03 0.472E+03 -.300E+03 -.142E+02 -.454E+02 0.281E+02 -.827E-03 -.674E-03 0.318E-03
-.511E+03 0.338E+02 -.266E+03 0.552E+03 -.439E+02 0.303E+03 -.407E+02 0.101E+02 -.366E+02 -.153E-02 0.446E-04 -.663E-03
-.143E+03 0.346E+03 0.393E+03 0.142E+03 -.389E+03 -.430E+03 0.104E+01 0.423E+02 0.371E+02 -.435E-03 0.264E-03 0.175E-03
-.222E+03 0.141E+03 -.447E+03 0.257E+03 -.152E+03 0.489E+03 -.345E+02 0.111E+02 -.422E+02 -.271E-03 0.282E-03 -.349E-03
0.120E+01 -.870E+02 -.578E+02 -.650E+00 0.918E+02 0.612E+02 -.514E+00 -.457E+01 -.346E+01 0.684E-04 -.101E-04 -.702E-05
-.721E+01 -.167E+02 -.125E+02 0.722E+01 0.168E+02 0.125E+02 -.373E-01 -.127E+00 0.273E-01 -.156E-04 -.162E-04 -.411E-04
-----------------------------------------------------------------------------------------------
-.429E+01 -.280E+02 -.229E+02 -.711E-13 0.213E-13 -.218E-12 0.429E+01 0.280E+02 0.229E+02 0.397E-03 -.349E-03 -.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85221 3.37885 4.33542 0.007912 0.042369 -0.028479
4.36089 4.55963 3.48462 -0.008120 -0.039739 -0.032828
5.71783 4.34236 2.78391 -0.041036 0.011211 0.021553
3.41228 4.84264 2.51652 0.022797 -0.034473 0.011657
2.64638 3.70359 4.86712 -0.014706 -0.017288 -0.005408
3.70064 2.24535 3.60899 -0.007260 -0.032407 0.012105
6.05190 5.47161 2.10521 -0.009145 -0.005188 -0.018644
6.69351 4.09763 3.69541 0.011763 -0.008251 -0.007297
5.68273 3.31808 1.90081 0.021787 -0.017109 -0.012490
4.70852 3.12548 5.35786 0.000534 -0.023452 0.006268
4.46795 5.43568 4.15268 0.039631 0.152003 0.023401
5.08706 7.41810 4.01153 -0.024157 -0.027678 0.030163
-----------------------------------------------------------------------------------
total drift: -0.001708 -0.004517 -0.003500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4144400312 eV
energy without entropy= -59.3594373967 energy(sigma->0) = -59.39610582
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.9 %
volume of typ 2: 1.7 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.654 1.299 0.111 2.065
2 0.675 1.419 0.051 2.144
3 0.654 1.299 0.111 2.065
4 1.480 3.714 0.011 5.204
5 1.483 3.725 0.012 5.219
6 1.483 3.725 0.012 5.220
7 1.483 3.723 0.012 5.218
8 1.483 3.725 0.012 5.219
9 1.483 3.726 0.012 5.220
10 1.483 3.725 0.012 5.219
11 0.162 0.002 0.000 0.164
12 0.097 0.000 0.000 0.097
--------------------------------------------------
tot 12.62 30.08 0.35 43.06