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 15:22:48
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 0.388 0.421 0.545- 6 1.35 10 1.36 5 1.36 2 1.54
2 0.436 0.566 0.433- 11 1.13 4 1.38 1 1.54 3 1.54
3 0.572 0.546 0.346- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.339 0.602 0.315- 2 1.38
5 0.268 0.462 0.611- 1 1.36
6 0.376 0.278 0.457- 1 1.35
7 0.601 0.689 0.262- 3 1.36
8 0.670 0.521 0.461- 3 1.36
9 0.571 0.418 0.237- 3 1.35
10 0.475 0.397 0.672- 1 1.36
11 0.446 0.679 0.518- 2 1.13
12 0.470 0.847 0.579-
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)
0.388367670 0.421462940 0.544858220
0.435902290 0.565996040 0.433148020
0.572147490 0.546168680 0.346172190
0.339021130 0.602484580 0.315284650
0.267735310 0.461591410 0.611379810
0.375580500 0.277868380 0.457289550
0.601114640 0.688780870 0.261601770
0.669982620 0.520823570 0.460752750
0.571224050 0.417681520 0.236630540
0.475435570 0.396869400 0.672426340
0.446025980 0.679009230 0.517952600
0.470081500 0.846996180 0.579032390
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)
0.38836767 0.42146294 0.54485822
0.43590229 0.56599604 0.43314802
0.57214749 0.54616868 0.34617219
0.33902113 0.60248458 0.31528465
0.26773531 0.46159141 0.61137981
0.37558050 0.27786838 0.45728955
0.60111464 0.68878087 0.26160177
0.66998262 0.52082357 0.46075275
0.57122405 0.41768152 0.23663054
0.47543557 0.39686940 0.67242634
0.44602598 0.67900923 0.51795260
0.47008150 0.84699618 0.57903239
position of ions in cartesian coordinates (Angst):
3.88367670 3.37170352 4.35886576
4.35902290 4.52796832 3.46518416
5.72147490 4.36934944 2.76937752
3.39021130 4.81987664 2.52227720
2.67735310 3.69273128 4.89103848
3.75580500 2.22294704 3.65831640
6.01114640 5.51024696 2.09281416
6.69982620 4.16658856 3.68602200
5.71224050 3.34145216 1.89304432
4.75435570 3.17495520 5.37941072
4.46025980 5.43207384 4.14362080
4.70081500 6.77596944 4.63225912
--------------------------------------------------------------------------------------------------------
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 1351
Maximum index for augmentation-charges 394 (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 : 784
total energy-change (2. order) : 0.5968442E+03 (-0.2283362E+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 = 1662.04591432
-Hartree energ DENC = -6020.68817148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.65974867
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00552072
eigenvalues EBANDS = -418.05070383
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 596.84420755 eV
energy without entropy = 596.84972826 energy(sigma->0) = 596.84604779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5619214E+03 (-0.5419691E+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 = 1662.04591432
-Hartree energ DENC = -6020.68817148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.65974867
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00233910
eigenvalues EBANDS = -979.97999320
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.92277798 eV
energy without entropy = 34.92043889 energy(sigma->0) = 34.92199829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9556193E+02 (-0.9514674E+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 = 1662.04591432
-Hartree energ DENC = -6020.68817148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.65974867
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05576995
eigenvalues EBANDS = -1075.48380939
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.63914725 eV
energy without entropy = -60.58337730 energy(sigma->0) = -60.62055727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1700682E+01 (-0.1692961E+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 = 1662.04591432
-Hartree energ DENC = -6020.68817148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.65974867
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05557915
eigenvalues EBANDS = -1077.18468187
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.33982893 eV
energy without entropy = -62.28424978 energy(sigma->0) = -62.32130255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4299402E-01 (-0.4296190E-01)
number of electron 63.0000292 magnetization
augmentation part 9.5808342 magnetization
Broyden mixing:
rms(total) = 0.13212E+01 rms(broyden)= 0.13152E+01
rms(prec ) = 0.15674E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6020.68817148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.65974867
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05557014
eigenvalues EBANDS = -1077.22768490
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.38282295 eV
energy without entropy = -62.32725281 energy(sigma->0) = -62.36429957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2716882E+01 (-0.9934793E+00)
number of electron 63.0000277 magnetization
augmentation part 9.1249816 magnetization
Broyden mixing:
rms(total) = 0.67347E+00 rms(broyden)= 0.67242E+00
rms(prec ) = 0.73312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
1.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6070.26911785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.38327401
PAW double counting = 4694.02361305 -4733.09692330
entropy T*S EENTRO = -0.05514918
eigenvalues EBANDS = -1027.01752097
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66594047 eV
energy without entropy = -59.61079129 energy(sigma->0) = -59.64755741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1489909E+00 (-0.9127015E-01)
number of electron 63.0000277 magnetization
augmentation part 9.1239710 magnetization
Broyden mixing:
rms(total) = 0.31515E+00 rms(broyden)= 0.31510E+00
rms(prec ) = 0.34459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
1.0796 2.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6078.32065664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.05363690
PAW double counting = 5156.43215593 -5194.62967061
entropy T*S EENTRO = -0.05503007
eigenvalues EBANDS = -1020.36326886
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51694959 eV
energy without entropy = -59.46191952 energy(sigma->0) = -59.49860623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2158315E-02 (-0.1195994E-01)
number of electron 63.0000278 magnetization
augmentation part 9.1394131 magnetization
Broyden mixing:
rms(total) = 0.60411E-01 rms(broyden)= 0.60376E-01
rms(prec ) = 0.70366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
2.4351 1.0612 1.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6081.98712926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.48238841
PAW double counting = 5558.55700608 -5596.14896899
entropy T*S EENTRO = -0.05499499
eigenvalues EBANDS = -1017.73329292
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51910790 eV
energy without entropy = -59.46411291 energy(sigma->0) = -59.50077624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2680081E-02 (-0.1962683E-02)
number of electron 63.0000278 magnetization
augmentation part 9.1256701 magnetization
Broyden mixing:
rms(total) = 0.20687E-01 rms(broyden)= 0.20661E-01
rms(prec ) = 0.24139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.4056 1.7820 0.9977 0.9977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6084.29471060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69364323
PAW double counting = 5651.48353623 -5689.02033849
entropy T*S EENTRO = -0.05498412
eigenvalues EBANDS = -1015.69481800
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52178798 eV
energy without entropy = -59.46680386 energy(sigma->0) = -59.50345994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2461232E-03 (-0.2277520E-03)
number of electron 63.0000278 magnetization
augmentation part 9.1279178 magnetization
Broyden mixing:
rms(total) = 0.71757E-02 rms(broyden)= 0.71712E-02
rms(prec ) = 0.91438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
2.4727 1.7691 1.0348 1.0348 1.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6083.83066374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67408943
PAW double counting = 5656.27636727 -5693.78583849
entropy T*S EENTRO = -0.05499380
eigenvalues EBANDS = -1016.16687853
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52203410 eV
energy without entropy = -59.46704031 energy(sigma->0) = -59.50370284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2522516E-03 (-0.2565281E-04)
number of electron 63.0000278 magnetization
augmentation part 9.1287151 magnetization
Broyden mixing:
rms(total) = 0.23035E-02 rms(broyden)= 0.23021E-02
rms(prec ) = 0.36923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
2.4715 2.1734 1.3898 1.0319 1.0319 1.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6083.72851792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67027461
PAW double counting = 5658.02897885 -5695.53921982
entropy T*S EENTRO = -0.05499408
eigenvalues EBANDS = -1016.26469175
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52228636 eV
energy without entropy = -59.46729227 energy(sigma->0) = -59.50395500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1875170E-03 (-0.4718208E-05)
number of electron 63.0000278 magnetization
augmentation part 9.1286698 magnetization
Broyden mixing:
rms(total) = 0.93302E-03 rms(broyden)= 0.93209E-03
rms(prec ) = 0.19195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
2.5923 2.2759 1.4412 1.4412 0.9581 1.0283 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6083.69589508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67074295
PAW double counting = 5657.45289971 -5694.96710145
entropy T*S EENTRO = -0.05499519
eigenvalues EBANDS = -1016.29400857
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52247387 eV
energy without entropy = -59.46747868 energy(sigma->0) = -59.50414214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1389753E-03 (-0.1630936E-05)
number of electron 63.0000278 magnetization
augmentation part 9.1284926 magnetization
Broyden mixing:
rms(total) = 0.55039E-03 rms(broyden)= 0.54975E-03
rms(prec ) = 0.11551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
2.7163 2.3740 1.9508 1.1604 1.0080 1.0080 1.1526 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6083.67805094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67186558
PAW double counting = 5657.24653642 -5694.76192637
entropy T*S EENTRO = -0.05499570
eigenvalues EBANDS = -1016.31192559
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52261285 eV
energy without entropy = -59.46761714 energy(sigma->0) = -59.50428095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.9272295E-04 (-0.7903018E-06)
number of electron 63.0000278 magnetization
augmentation part 9.1285356 magnetization
Broyden mixing:
rms(total) = 0.28036E-03 rms(broyden)= 0.28023E-03
rms(prec ) = 0.63514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6123
3.0473 2.4523 2.1250 1.3111 1.3111 1.0369 1.0369 1.0951 1.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6083.64820572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67106549
PAW double counting = 5656.89760685 -5694.41283949
entropy T*S EENTRO = -0.05499575
eigenvalues EBANDS = -1016.34122072
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52270557 eV
energy without entropy = -59.46770982 energy(sigma->0) = -59.50437365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5622408E-04 (-0.4733160E-06)
number of electron 63.0000278 magnetization
augmentation part 9.1285387 magnetization
Broyden mixing:
rms(total) = 0.19827E-03 rms(broyden)= 0.19818E-03
rms(prec ) = 0.36993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
3.6645 2.6023 2.3159 1.8290 1.2170 1.2170 1.0272 1.0272 1.1641 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6083.62614289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67045933
PAW double counting = 5656.84649229 -5694.36121365
entropy T*S EENTRO = -0.05499582
eigenvalues EBANDS = -1016.36324480
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52276180 eV
energy without entropy = -59.46776597 energy(sigma->0) = -59.50442985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3017221E-04 (-0.2780396E-06)
number of electron 63.0000278 magnetization
augmentation part 9.1285085 magnetization
Broyden mixing:
rms(total) = 0.77538E-04 rms(broyden)= 0.77435E-04
rms(prec ) = 0.16239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7863
4.6338 2.7917 2.4259 2.0072 1.3134 1.1595 1.1595 1.0786 1.0069 1.0363
1.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6083.61253573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67017118
PAW double counting = 5656.93875889 -5694.45305972
entropy T*S EENTRO = -0.05499585
eigenvalues EBANDS = -1016.37701450
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52279197 eV
energy without entropy = -59.46779612 energy(sigma->0) = -59.50446002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8093725E-05 (-0.9936968E-07)
number of electron 63.0000278 magnetization
augmentation part 9.1285085 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1662.04591432
-Hartree energ DENC = -6083.60673618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67002114
PAW double counting = 5656.97780102 -5694.49207184
entropy T*S EENTRO = -0.05499583
eigenvalues EBANDS = -1016.38270215
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52280006 eV
energy without entropy = -59.46780423 energy(sigma->0) = -59.50446812
--------------------------------------------------------------------------------------------------------
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 -64.5129 2 -61.6099 3 -64.4896 4 -85.9546 5 -86.2405
6 -86.3179 7 -86.2164 8 -86.3068 9 -86.2867 10 -86.3229
11 -42.8525 12 -41.1702
E-fermi : -5.2669 XC(G=0): -2.7060 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7337 2.00000
2 -32.5862 2.00000
3 -30.6600 2.00000
4 -30.4613 2.00000
5 -30.4001 2.00000
6 -30.3405 2.00000
7 -30.3204 2.00000
8 -19.9260 2.00000
9 -17.3755 2.00000
10 -16.0386 2.00000
11 -14.5620 2.00000
12 -14.5481 2.00000
13 -14.4289 2.00000
14 -14.1081 2.00000
15 -13.8003 2.00000
16 -13.2728 2.00000
17 -12.4293 2.00000
18 -10.8287 2.00000
19 -10.8010 2.00000
20 -10.7100 2.00000
21 -10.6158 2.00000
22 -10.2490 2.00000
23 -10.1765 2.00000
24 -9.9522 2.00000
25 -9.8142 2.00000
26 -9.6472 2.00000
27 -9.4799 2.00000
28 -9.2539 2.00000
29 -9.1340 2.00000
30 -8.6459 2.00000
31 -8.2539 2.00000
32 -5.2860 1.16107
33 -0.0963 -0.00000
34 0.3642 0.00000
35 1.3842 0.00000
36 1.6844 0.00000
37 1.8112 0.00000
38 1.9293 0.00000
39 2.4204 0.00000
40 2.7046 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.7337 2.00000
2 -32.5857 2.00000
3 -30.6595 2.00000
4 -30.4603 2.00000
5 -30.3997 2.00000
6 -30.3393 2.00000
7 -30.3200 2.00000
8 -19.9260 2.00000
9 -17.3753 2.00000
10 -16.0382 2.00000
11 -14.5617 2.00000
12 -14.5474 2.00000
13 -14.4286 2.00000
14 -14.1079 2.00000
15 -13.7997 2.00000
16 -13.2725 2.00000
17 -12.4287 2.00000
18 -10.8289 2.00000
19 -10.8009 2.00000
20 -10.7090 2.00000
21 -10.6150 2.00000
22 -10.2489 2.00000
23 -10.1758 2.00000
24 -9.9518 2.00000
25 -9.8136 2.00000
26 -9.6465 2.00000
27 -9.4792 2.00000
28 -9.2529 2.00000
29 -9.1333 2.00000
30 -8.6455 2.00000
31 -8.2529 2.00000
32 -5.2856 1.15756
33 -0.1228 -0.00000
34 0.6009 0.00000
35 0.8690 0.00000
36 1.6701 0.00000
37 1.8057 0.00000
38 2.4306 0.00000
39 2.6611 0.00000
40 2.7537 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.7333 2.00000
2 -32.5857 2.00000
3 -30.6595 2.00000
4 -30.4604 2.00000
5 -30.3997 2.00000
6 -30.3397 2.00000
7 -30.3199 2.00000
8 -19.9261 2.00000
9 -17.3752 2.00000
10 -16.0375 2.00000
11 -14.5619 2.00000
12 -14.5463 2.00000
13 -14.4283 2.00000
14 -14.1082 2.00000
15 -13.7999 2.00000
16 -13.2721 2.00000
17 -12.4310 2.00000
18 -10.8299 2.00000
19 -10.8023 2.00000
20 -10.7088 2.00000
21 -10.6153 2.00000
22 -10.2479 2.00000
23 -10.1755 2.00000
24 -9.9514 2.00000
25 -9.8145 2.00000
26 -9.6461 2.00000
27 -9.4789 2.00000
28 -9.2546 2.00000
29 -9.1327 2.00000
30 -8.6560 2.00000
31 -8.2528 2.00000
32 -5.2485 0.84509
33 -0.0412 -0.00000
34 0.6292 0.00000
35 1.0199 0.00000
36 1.5804 0.00000
37 1.8959 0.00000
38 2.1659 0.00000
39 2.2450 0.00000
40 2.5007 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.7329 2.00000
2 -32.5858 2.00000
3 -30.6595 2.00000
4 -30.4609 2.00000
5 -30.3994 2.00000
6 -30.3400 2.00000
7 -30.3198 2.00000
8 -19.9257 2.00000
9 -17.3760 2.00000
10 -16.0372 2.00000
11 -14.5629 2.00000
12 -14.5484 2.00000
13 -14.4283 2.00000
14 -14.1066 2.00000
15 -13.8004 2.00000
16 -13.2720 2.00000
17 -12.4294 2.00000
18 -10.8316 2.00000
19 -10.7987 2.00000
20 -10.7088 2.00000
21 -10.6121 2.00000
22 -10.2492 2.00000
23 -10.1748 2.00000
24 -9.9524 2.00000
25 -9.8139 2.00000
26 -9.6457 2.00000
27 -9.4795 2.00000
28 -9.2543 2.00000
29 -9.1325 2.00000
30 -8.6456 2.00000
31 -8.2538 2.00000
32 -5.2847 1.14987
33 -0.1559 -0.00000
34 0.8778 0.00000
35 0.9589 0.00000
36 1.5646 0.00000
37 1.9557 0.00000
38 2.0871 0.00000
39 2.3264 0.00000
40 2.4408 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.7338 2.00000
2 -32.5857 2.00000
3 -30.6605 2.00000
4 -30.4606 2.00000
5 -30.4002 2.00000
6 -30.3401 2.00000
7 -30.3204 2.00000
8 -19.9261 2.00000
9 -17.3754 2.00000
10 -16.0378 2.00000
11 -14.5619 2.00000
12 -14.5468 2.00000
13 -14.4285 2.00000
14 -14.1086 2.00000
15 -13.7999 2.00000
16 -13.2726 2.00000
17 -12.4314 2.00000
18 -10.8306 2.00000
19 -10.8029 2.00000
20 -10.7092 2.00000
21 -10.6157 2.00000
22 -10.2483 2.00000
23 -10.1764 2.00000
24 -9.9523 2.00000
25 -9.8152 2.00000
26 -9.6462 2.00000
27 -9.4794 2.00000
28 -9.2548 2.00000
29 -9.1336 2.00000
30 -8.6562 2.00000
31 -8.2528 2.00000
32 -5.2487 0.84677
33 -0.0677 -0.00000
34 0.7903 0.00000
35 1.1810 0.00000
36 1.3333 0.00000
37 1.4433 0.00000
38 2.0461 0.00000
39 2.2880 0.00000
40 2.5351 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.7333 2.00000
2 -32.5864 2.00000
3 -30.6597 2.00000
4 -30.4613 2.00000
5 -30.4000 2.00000
6 -30.3402 2.00000
7 -30.3203 2.00000
8 -19.9258 2.00000
9 -17.3762 2.00000
10 -16.0375 2.00000
11 -14.5630 2.00000
12 -14.5487 2.00000
13 -14.4289 2.00000
14 -14.1069 2.00000
15 -13.8007 2.00000
16 -13.2725 2.00000
17 -12.4295 2.00000
18 -10.8326 2.00000
19 -10.7993 2.00000
20 -10.7090 2.00000
21 -10.6121 2.00000
22 -10.2502 2.00000
23 -10.1755 2.00000
24 -9.9529 2.00000
25 -9.8143 2.00000
26 -9.6464 2.00000
27 -9.4800 2.00000
28 -9.2550 2.00000
29 -9.1332 2.00000
30 -8.6464 2.00000
31 -8.2538 2.00000
32 -5.2849 1.15142
33 -0.1640 -0.00000
34 0.9040 0.00000
35 1.2865 0.00000
36 1.3965 0.00000
37 1.4485 0.00000
38 1.8220 0.00000
39 2.3004 0.00000
40 2.7528 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.7344 2.00000
2 -32.5868 2.00000
3 -30.6614 2.00000
4 -30.4617 2.00000
5 -30.4008 2.00000
6 -30.3415 2.00000
7 -30.3212 2.00000
8 -19.9262 2.00000
9 -17.3766 2.00000
10 -16.0371 2.00000
11 -14.5636 2.00000
12 -14.5477 2.00000
13 -14.4292 2.00000
14 -14.1076 2.00000
15 -13.8012 2.00000
16 -13.2730 2.00000
17 -12.4325 2.00000
18 -10.8348 2.00000
19 -10.8021 2.00000
20 -10.7096 2.00000
21 -10.6137 2.00000
22 -10.2501 2.00000
23 -10.1767 2.00000
24 -9.9543 2.00000
25 -9.8170 2.00000
26 -9.6471 2.00000
27 -9.4803 2.00000
28 -9.2571 2.00000
29 -9.1344 2.00000
30 -8.6578 2.00000
31 -8.2551 2.00000
32 -5.2487 0.84704
33 -0.0820 -0.00000
34 1.0641 0.00000
35 1.2950 0.00000
36 1.3399 0.00000
37 1.6297 0.00000
38 1.8430 0.00000
39 2.1226 0.00000
40 2.5871 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.7336 2.00000
2 -32.5860 2.00000
3 -30.6597 2.00000
4 -30.4607 2.00000
5 -30.3994 2.00000
6 -30.3403 2.00000
7 -30.3203 2.00000
8 -19.9260 2.00000
9 -17.3762 2.00000
10 -16.0366 2.00000
11 -14.5630 2.00000
12 -14.5473 2.00000
13 -14.4284 2.00000
14 -14.1070 2.00000
15 -13.8004 2.00000
16 -13.2721 2.00000
17 -12.4316 2.00000
18 -10.8335 2.00000
19 -10.8014 2.00000
20 -10.7089 2.00000
21 -10.6122 2.00000
22 -10.2499 2.00000
23 -10.1754 2.00000
24 -9.9529 2.00000
25 -9.8153 2.00000
26 -9.6459 2.00000
27 -9.4791 2.00000
28 -9.2557 2.00000
29 -9.1324 2.00000
30 -8.6565 2.00000
31 -8.2531 2.00000
32 -5.2480 0.84119
33 -0.0928 -0.00000
34 1.1401 0.00000
35 1.3796 0.00000
36 1.4745 0.00000
37 1.6470 0.00000
38 1.7983 0.00000
39 1.9623 0.00000
40 2.1537 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
10.572 14.067 -0.006 0.005 -0.003 0.019 -0.016 0.008
14.067 18.718 -0.008 0.007 -0.004 0.025 -0.021 0.011
-0.006 -0.008 -4.695 -0.007 0.003 9.203 0.013 -0.007
0.005 0.007 -0.007 -4.697 -0.003 0.013 9.208 0.006
-0.003 -0.004 0.003 -0.003 -4.701 -0.007 0.006 9.215
0.019 0.025 9.203 0.013 -0.007 -20.199 -0.026 0.014
-0.016 -0.021 0.013 9.208 0.006 -0.026 -20.208 -0.012
0.008 0.011 -0.007 0.006 9.215 0.014 -0.012 -20.223
total augmentation occupancy for first ion, spin component: 1
7.629 -3.680 -0.178 0.142 -0.077 -0.050 0.040 -0.022
-3.680 2.013 0.209 -0.172 0.091 0.037 -0.030 0.016
-0.178 0.209 1.482 -0.083 0.048 0.135 0.009 -0.004
0.142 -0.172 -0.083 1.445 -0.038 0.009 0.137 0.004
-0.077 0.091 0.048 -0.038 1.388 -0.004 0.004 0.140
-0.050 0.037 0.135 0.009 -0.004 0.016 0.003 -0.001
0.040 -0.030 0.009 0.137 0.004 0.003 0.017 0.001
-0.022 0.016 -0.004 0.004 0.140 -0.001 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 -92.13867 580.72912 1173.45199 150.40939 -316.48769 -196.09989
Hartree 1386.52701 2097.20347 2599.86100 154.54586 -287.77907 -255.07100
E(xc) -329.77366 -329.67281 -329.60379 -0.06651 0.18098 0.46482
Local -2167.12733 -3551.55831 -4636.36217 -312.69216 612.83425 480.48640
n-local -293.91149 -295.16243 -294.17252 -0.38894 -0.54627 1.00286
augment 123.85000 124.24830 122.76879 1.04199 -0.87481 -3.64924
Kinetic 1340.21919 1342.36903 1331.98931 7.07840 -6.81531 -26.98017
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5218725 -8.0105510 -8.2343185 -0.0719721 0.5120650 0.1537859
in kB -21.3336733 -20.0536299 -20.6138100 -0.1801750 1.2819046 0.3849879
external PRESSURE = -20.6670378 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
-----------------------------------------------------------------------------------------------
0.497E+02 -.317E+01 -.384E+02 -.469E+02 0.972E+01 0.330E+02 -.279E+01 -.637E+01 0.535E+01 -.181E-03 -.199E-03 -.238E-03
0.179E+02 -.128E+03 -.698E+02 -.127E+02 0.128E+03 0.759E+02 -.532E+01 -.126E+00 -.627E+01 -.532E-03 0.134E-03 -.673E-03
-.494E+02 -.395E+02 0.145E+02 0.414E+02 0.402E+02 -.106E+02 0.787E+01 -.629E+00 -.388E+01 -.659E-03 0.882E-04 -.518E-03
0.407E+03 -.212E+03 0.291E+03 -.445E+03 0.224E+03 -.327E+03 0.377E+02 -.123E+02 0.360E+02 0.108E-02 -.179E-03 -.911E-04
0.522E+03 -.763E+02 -.257E+03 -.571E+03 0.887E+02 0.279E+03 0.496E+02 -.125E+02 -.221E+02 0.308E-03 -.243E-03 -.352E-04
0.167E+03 0.489E+03 0.163E+03 -.173E+03 -.537E+03 -.192E+03 0.567E+01 0.479E+02 0.290E+02 0.395E-03 -.446E-03 -.277E-03
-.223E+03 -.434E+03 0.273E+03 0.236E+03 0.480E+03 -.301E+03 -.125E+02 -.464E+02 0.280E+02 -.109E-02 0.568E-03 -.809E-03
-.514E+03 0.199E+02 -.263E+03 0.555E+03 -.282E+02 0.300E+03 -.411E+02 0.824E+01 -.371E+02 -.632E-03 -.842E-04 0.138E-03
-.150E+03 0.348E+03 0.389E+03 0.150E+03 -.391E+03 -.426E+03 0.982E-01 0.427E+02 0.369E+02 -.139E-02 -.264E-03 -.631E-03
-.231E+03 0.129E+03 -.446E+03 0.266E+03 -.137E+03 0.488E+03 -.353E+02 0.876E+01 -.425E+02 -.424E-05 -.843E-03 0.624E-03
0.309E+01 -.826E+02 -.532E+02 -.261E+01 0.870E+02 0.564E+02 -.359E+00 -.379E+01 -.293E+01 -.556E-04 0.259E-04 -.847E-04
-.148E+01 -.345E+02 -.236E+02 0.150E+01 0.348E+02 0.237E+02 -.775E-01 -.448E+00 -.146E+00 -.212E-04 0.614E-04 -.132E-04
-----------------------------------------------------------------------------------------------
-.351E+01 -.250E+02 -.204E+02 -.147E-13 0.213E-13 -.426E-13 0.352E+01 0.250E+02 0.204E+02 -.279E-02 -.138E-02 -.261E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.88368 3.37170 4.35887 0.009758 0.186254 -0.099162
4.35902 4.52797 3.46518 -0.188890 0.081794 -0.169654
5.72147 4.36935 2.76938 -0.169296 0.071343 0.064831
3.39021 4.81988 2.52228 0.209459 -0.205101 0.122815
2.67735 3.69273 4.89104 -0.012586 -0.077666 -0.032964
3.75580 2.22295 3.65832 -0.058267 -0.207452 0.052256
6.01115 5.51025 2.09281 -0.017979 -0.063818 -0.040470
6.69983 4.16659 3.68602 0.029279 -0.059103 -0.033000
5.71224 3.34145 1.89304 0.131916 -0.094459 -0.114666
4.75436 3.17496 5.37941 0.007440 -0.077376 -0.009699
4.46026 5.43207 4.14362 0.123283 0.672528 0.286828
4.70081 6.77597 4.63226 -0.064118 -0.226943 -0.027114
-----------------------------------------------------------------------------------
total drift: 0.015887 -0.004642 0.007340
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.5228000613 eV
energy without entropy= -59.4678042336 energy(sigma->0) = -59.50446812
--------------------------------------------------------------------------------------------------------