vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.29 22:14:46
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (Si)8 (Fd-3m) ~ Si (CPU*4)
PREC = Normal
ENCUT = 245.345
IBRION = 2
NSW = 100
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Si 05Jan2001
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
POSCAR: (Si)8 (Fd-3m) ~ Si (CPU*4)
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 0.375 0.375 0.375- 2 2.35 2 2.35 2 2.35 2 2.35
2 0.625 0.625 0.625- 1 2.35 1 2.35 1 2.35 1 2.35
LATTYP: Found a face centered cubic cell.
ALAT = 5.4186300000
Lattice vectors:
A1 = ( 0.0000000000, 2.7093150000, 2.7093150000)
A2 = ( 2.7093150000, 0.0000000000, 2.7093150000)
A3 = ( 2.7093150000, 2.7093150000, 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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 12 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry D_3d.
The point group associated with its full space group is O_h .
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 12 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry D_3d.
The point group associated with its full space group is O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 12 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 39.7748
direct lattice vectors reciprocal lattice vectors
0.000000000 2.709315000 2.709315000 -0.184548493 0.184548493 0.184548493
2.709315000 0.000000000 2.709315000 0.184548493 -0.184548493 0.184548493
2.709315000 2.709315000 0.000000000 0.184548493 0.184548493 -0.184548493
length of vectors
3.831550018 3.831550018 3.831550018 0.319647366 0.319647366 0.319647366
position of ions in fractional coordinates (direct lattice)
0.375000000 0.375000000 0.375000000
0.625000000 0.625000000 0.625000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 5 5 5
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.036909699 0.036909699 0.036909699 0.200000000 0.000000000 0.000000000
0.036909699 -0.036909699 0.036909699 0.000000000 0.200000000 0.000000000
0.036909699 0.036909699 -0.036909699 0.000000000 0.000000000 0.200000000
Length of vectors
0.063929473 0.063929473 0.063929473
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 10 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 8.000000
0.400000 0.000000 0.000000 8.000000
0.200000 0.200000 0.000000 6.000000
0.400000 0.200000 0.000000 24.000000
-0.400000 0.200000 0.000000 24.000000
-0.200000 0.200000 0.000000 12.000000
0.400000 0.400000 0.000000 6.000000
-0.400000 0.400000 0.000000 12.000000
-0.400000 0.400000 0.200000 24.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.036910 0.036910 0.036910 8.000000
-0.073819 0.073819 0.073819 8.000000
0.000000 0.000000 0.073819 6.000000
-0.036910 0.036910 0.110729 24.000000
0.110729 -0.110729 -0.036910 24.000000
0.073819 -0.073819 0.000000 12.000000
0.000000 0.000000 0.147639 6.000000
0.147639 -0.147639 0.000000 12.000000
0.184548 -0.110729 -0.036910 24.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 8
number of dos NEDOS = 301 number of ions NIONS = 2
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 4096
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3642
dimension x,y,z NGX = 16 NGY = 16 NGZ = 16
dimension x,y,z NGXF= 32 NGYF= 32 NGZF= 32
support grid NGXF= 32 NGYF= 32 NGZF= 32
ions per type = 2
NGX,Y,Z is equivalent to a cutoff of 6.94, 6.94, 6.94 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.88, 13.88, 13.88 a.u.
SYSTEM = (Si)8 (Fd-3m) ~ Si (CPU*4)
POSCAR = (Si)8 (Fd-3m) ~ Si (CPU*4)
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 = 245.3 eV 18.03 Ry 4.25 a.u. 4.89 4.89 4.89*2*pi/ulx,y,z
ENINI = 245.3 initial cutoff
ENAUG = 322.1 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 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= -0.335E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09
Ionic Valenz
ZVAL = 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11
virtual crystal weights
VCA = 1.00
NELECT = 8.0000 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; METHOD = LEGACY
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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-06 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.89 134.21
Fermi-wavevector in a.u.,A,eV,Ry = 0.959184 1.812595 12.517826 0.920034
Thomas-Fermi vector in A = 2.088358
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 4
reciprocal 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 : 245.34
volume of cell : 39.77
direct lattice vectors reciprocal lattice vectors
0.000000000 2.709315000 2.709315000 -0.184548493 0.184548493 0.184548493
2.709315000 0.000000000 2.709315000 0.184548493 -0.184548493 0.184548493
2.709315000 2.709315000 0.000000000 0.184548493 0.184548493 -0.184548493
length of vectors
3.831550018 3.831550018 3.831550018 0.319647366 0.319647366 0.319647366
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.008
-0.03690970 0.03690970 0.03690970 0.064
-0.07381940 0.07381940 0.07381940 0.064
0.00000000 0.00000000 0.07381940 0.048
-0.03690970 0.03690970 0.11072910 0.192
0.11072910 -0.11072910 -0.03690970 0.192
0.07381940 -0.07381940 0.00000000 0.096
0.00000000 0.00000000 0.14763879 0.048
0.14763879 -0.14763879 0.00000000 0.096
0.18454849 -0.11072910 -0.03690970 0.192
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.008
0.20000000 0.00000000 0.00000000 0.064
0.40000000 0.00000000 0.00000000 0.064
0.20000000 0.20000000 0.00000000 0.048
0.40000000 0.20000000 0.00000000 0.192
-0.40000000 0.20000000 0.00000000 0.192
-0.20000000 0.20000000 0.00000000 0.096
0.40000000 0.40000000 0.00000000 0.048
-0.40000000 0.40000000 0.00000000 0.096
-0.40000000 0.40000000 0.20000000 0.192
position of ions in fractional coordinates (direct lattice)
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
position of ions in cartesian coordinates (Angst):
2.03198625 2.03198625 2.03198625
3.38664375 3.38664375 3.38664375
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 331
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 341
k-point 3 : 0.4000 0.0000 0.0000 plane waves: 353
k-point 4 : 0.2000 0.2000 0.0000 plane waves: 347
k-point 5 : 0.4000 0.2000 0.0000 plane waves: 345
k-point 6 : -0.4000 0.2000 0.0000 plane waves: 352
k-point 7 : -0.2000 0.2000 0.0000 plane waves: 343
k-point 8 : 0.4000 0.4000 0.0000 plane waves: 343
k-point 9 : -0.4000 0.4000 0.0000 plane waves: 359
k-point 10 : -0.4000 0.4000 0.2000 plane waves: 351
maximum and minimum number of plane-waves per node : 359 331
maximum number of plane-waves: 359
maximum index in each direction:
IXMAX= 5 IYMAX= 4 IZMAX= 4
IXMIN= -5 IYMIN= -5 IZMIN= -5
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 24 to avoid them
WARNING: aliasing errors must be expected set NGY to 20 to avoid them
WARNING: aliasing errors must be expected set NGZ to 20 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 31246. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 241. kBytes
fftplans : 302. kBytes
grid : 577. kBytes
one-center: 6. kBytes
wavefun : 120. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 9 NGY = 9 NGZ = 9
(NGX = 32 NGY = 32 NGZ = 32)
gives a total of 729 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 8.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 871 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.519
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.5442308E+00 (-0.2122130E+03)
number of electron 8.0000000 magnetization
augmentation part 8.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -10.90691424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.57702965
PAW double counting = 176.24759923 -141.06103558
entropy T*S EENTRO = -0.00517320
eigenvalues EBANDS = 13.29350502
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.54423076 eV
energy without entropy = -0.53905756 energy(sigma->0) = -0.54250636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1026784E+02 (-0.9222746E+01)
number of electron 8.0000000 magnetization
augmentation part 8.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -10.90691424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.57702965
PAW double counting = 176.24759923 -141.06103558
entropy T*S EENTRO = 0.00029097
eigenvalues EBANDS = 3.02020255
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.81206907 eV
energy without entropy = -10.81236003 energy(sigma->0) = -10.81216605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1334491E+00 (-0.1334376E+00)
number of electron 8.0000000 magnetization
augmentation part 8.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -10.90691424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.57702965
PAW double counting = 176.24759923 -141.06103558
entropy T*S EENTRO = 0.00027887
eigenvalues EBANDS = 2.88676551
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.94551819 eV
energy without entropy = -10.94579706 energy(sigma->0) = -10.94561115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3511854E-03 (-0.3511845E-03)
number of electron 8.0000000 magnetization
augmentation part 8.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -10.90691424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.57702965
PAW double counting = 176.24759923 -141.06103558
entropy T*S EENTRO = 0.00027887
eigenvalues EBANDS = 2.88641433
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.94586937 eV
energy without entropy = -10.94614825 energy(sigma->0) = -10.94596233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2934580E-06 (-0.2936600E-06)
number of electron 7.9999993 magnetization
augmentation part -0.4679816 magnetization
Broyden mixing:
rms(total) = 0.54631E+00 rms(broyden)= 0.54629E+00
rms(prec ) = 0.10031E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -10.90691424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.57702965
PAW double counting = 176.24759923 -141.06103558
entropy T*S EENTRO = 0.00027887
eigenvalues EBANDS = 2.88641404
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.94586967 eV
energy without entropy = -10.94614854 energy(sigma->0) = -10.94596263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1335681E+00 (-0.8677262E-02)
number of electron 7.9999994 magnetization
augmentation part -0.4617997 magnetization
Broyden mixing:
rms(total) = 0.33587E+00 rms(broyden)= 0.33587E+00
rms(prec ) = 0.59834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5873
2.5873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -12.45275991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.32921693
PAW double counting = 422.61660002 -387.54765075
entropy T*S EENTRO = 0.00029722
eigenvalues EBANDS = 4.43561109
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.81230159 eV
energy without entropy = -10.81259881 energy(sigma->0) = -10.81240066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6053542E-01 (-0.1661548E-01)
number of electron 7.9999994 magnetization
augmentation part -0.4541697 magnetization
Broyden mixing:
rms(total) = 0.20520E-01 rms(broyden)= 0.20519E-01
rms(prec ) = 0.43654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0830
1.7748 2.3912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -15.00116439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.91516561
PAW double counting = 1045.14789775 -1010.23354114
entropy T*S EENTRO = 0.00096627
eigenvalues EBANDS = 6.78442328
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.75176617 eV
energy without entropy = -10.75273244 energy(sigma->0) = -10.75208826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1182925E-02 (-0.4113262E-03)
number of electron 7.9999994 magnetization
augmentation part -0.4551838 magnetization
Broyden mixing:
rms(total) = 0.72652E-02 rms(broyden)= 0.72646E-02
rms(prec ) = 0.13427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2510
2.8684 1.9423 1.9423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.92549973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.91572712
PAW double counting = 1059.20270702 -1024.26030869
entropy T*S EENTRO = 0.00084718
eigenvalues EBANDS = 6.68021457
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.75294909 eV
energy without entropy = -10.75379628 energy(sigma->0) = -10.75323149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2261509E-03 (-0.2104418E-04)
number of electron 7.9999994 magnetization
augmentation part -0.4553292 magnetization
Broyden mixing:
rms(total) = 0.56162E-02 rms(broyden)= 0.56162E-02
rms(prec ) = 0.64952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1033
0.9254 2.7657 2.3610 2.3610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.96311156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.90793158
PAW double counting = 1062.51618409 -1027.57057238
entropy T*S EENTRO = 0.00083075
eigenvalues EBANDS = 6.70660777
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.75317525 eV
energy without entropy = -10.75400599 energy(sigma->0) = -10.75345216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2799647E-04 (-0.3189497E-05)
number of electron 7.9999994 magnetization
augmentation part -0.4553040 magnetization
Broyden mixing:
rms(total) = 0.80411E-03 rms(broyden)= 0.80408E-03
rms(prec ) = 0.91249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9081
2.8988 2.4484 2.1044 1.0446 1.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.97419042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.90714637
PAW double counting = 1050.01693104 -1015.07148812
entropy T*S EENTRO = 0.00082498
eigenvalues EBANDS = 6.71704798
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.75320324 eV
energy without entropy = -10.75402822 energy(sigma->0) = -10.75347823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.2977929E-06 (-0.5038596E-07)
number of electron 7.9999994 magnetization
augmentation part -0.4553040 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.97287887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.90724515
PAW double counting = 1051.23403812 -1016.28817570
entropy T*S EENTRO = 0.00082374
eigenvalues EBANDS = 6.71541725
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.75320294 eV
energy without entropy = -10.75402668 energy(sigma->0) = -10.75347752
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892
(the norm of the test charge is 1.0000)
1 -83.1474 2 -83.1474
E-fermi : 6.3197 XC(G=0): -9.4252 alpha+bet :-12.0601
Fermi energy: 6.3197124270
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -6.0949 2.00000
2 5.9262 2.01772
3 5.9262 2.01772
4 5.9262 2.01772
5 8.4869 -0.00000
6 8.4869 -0.00000
7 8.4869 -0.00000
8 9.3652 -0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -5.5744 2.00000
2 2.9010 2.00000
3 5.3377 2.00000
4 5.3377 2.00000
5 8.1665 -0.00000
6 9.2948 -0.00000
7 9.2948 -0.00000
8 12.0362 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -4.2018 2.00000
2 -0.3844 2.00000
3 4.7852 2.00000
4 4.7852 2.00000
5 7.5693 -0.00000
6 9.3420 -0.00000
7 9.3420 -0.00000
8 13.7683 0.00000
k-point 4 : 0.2000 0.2000 0.0000
band No. band energies occupation
1 -5.3953 2.00000
2 3.3010 2.00000
3 4.4184 2.00000
4 4.4185 2.00000
5 7.3773 -0.00000
6 9.8286 -0.00000
7 10.8412 -0.00000
8 10.8412 -0.00000
k-point 5 : 0.4000 0.2000 0.0000
band No. band energies occupation
1 -4.2461 2.00000
2 0.5941 2.00000
3 3.2771 2.00000
4 3.9070 2.00000
5 7.6954 -0.00000
6 10.0229 -0.00000
7 10.8927 -0.00000
8 11.3845 -0.00000
k-point 6 : -0.4000 0.2000 0.0000
band No. band energies occupation
1 -3.3537 2.00000
2 -0.8127 2.00000
3 2.4622 2.00000
4 4.1920 2.00000
5 7.9827 -0.00000
6 10.5592 -0.00000
7 10.7397 -0.00000
8 13.5352 0.00000
k-point 7 : -0.2000 0.2000 0.0000
band No. band energies occupation
1 -4.7374 2.00000
2 1.4333 2.00000
3 2.8931 2.00000
4 5.0700 2.00000
5 8.8324 -0.00000
6 9.9257 -0.00000
7 10.2631 -0.00000
8 11.6973 0.00000
k-point 8 : 0.4000 0.4000 0.0000
band No. band energies occupation
1 -3.3652 2.00000
2 -0.2733 2.00000
3 3.2025 2.00000
4 3.2025 2.00000
5 6.4922 -0.00866
6 7.2243 -0.00000
7 14.4973 0.00000
8 14.4973 0.00000
k-point 9 : -0.4000 0.4000 0.0000
band No. band energies occupation
1 -2.1497 2.00000
2 -1.5443 2.00000
3 1.8180 2.00000
4 3.3221 2.00000
5 6.9422 -0.00010
6 9.0814 -0.00000
7 14.0619 0.00000
8 14.6597 0.00000
k-point 10 : -0.4000 0.4000 0.2000
band No. band energies occupation
1 -2.9215 2.00000
2 -0.6596 2.00000
3 1.9050 2.00000
4 2.8997 2.00000
5 9.3282 -0.00000
6 9.6998 -0.00000
7 10.3813 -0.00000
8 13.7570 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
18.406 25.679 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
25.679 35.831 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 4.178 -0.000 -0.000 7.786 -0.000 -0.000
-0.000 -0.000 -0.000 4.178 -0.000 -0.000 7.786 -0.000
-0.000 -0.000 -0.000 -0.000 4.178 -0.000 -0.000 7.786
-0.000 -0.000 7.786 -0.000 -0.000 14.518 -0.000 -0.000
-0.000 -0.000 -0.000 7.786 -0.000 -0.000 14.518 -0.000
-0.000 -0.000 -0.000 -0.000 7.786 -0.000 -0.000 14.518
total augmentation occupancy for first ion, spin component: 1
6.181 -2.412 0.000 0.000 0.000 -0.000 -0.000 -0.000
-2.412 1.041 0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 3.439 -0.000 0.000 -0.843 -0.000 -0.000
0.000 -0.000 -0.000 3.439 0.000 -0.000 -0.843 -0.000
0.000 -0.000 0.000 0.000 3.439 -0.000 0.000 -0.843
-0.000 -0.000 -0.843 -0.000 0.000 0.215 0.000 -0.000
-0.000 -0.000 0.000 -0.843 0.000 0.000 0.215 0.000
-0.000 0.000 -0.000 -0.000 -0.843 0.000 0.000 0.215
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3.38537 3.38537 3.38537
Ewald -76.34774 -76.34774 -76.34774 0.00000 0.00000 0.00000
Hartree 4.99149 4.99149 4.99149 -0.00000 -0.00000 -0.00000
E(xc) -25.44861 -25.44861 -25.44861 0.00001 0.00001 0.00001
Local -29.33443 -29.33443 -29.33443 0.00005 0.00005 0.00005
n-local 79.58804 80.12005 74.25138 2.57039 -1.04770 0.80578
augment -11.56020 -11.56020 -11.56020 -0.00004 -0.00004 -0.00004
Kinetic 58.81778 57.20812 54.92731 3.75711 -1.01310 0.93989
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6567667 0.6567667 0.6567667 0.0000000 -0.0000000 0.0000000
in kB 26.4553318 26.4553318 26.4553318 0.0000000 -0.0000000 0.0000000
external PRESSURE = 26.4553318 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 39.77
direct lattice vectors reciprocal lattice vectors
0.000000000 2.709315000 2.709315000 -0.184548493 0.184548493 0.184548493
2.709315000 0.000000000 2.709315000 0.184548493 -0.184548493 0.184548493
2.709315000 2.709315000 0.000000000 0.184548493 0.184548493 -0.184548493
length of vectors
3.831550018 3.831550018 3.831550018 0.319647366 0.319647366 0.319647366
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.263E-05 0.263E-05 0.253E-05 -.636E-15 0.118E-14 -.666E-15 -.243E-15 -.271E-15 -.416E-15 0.219E-06 0.219E-06 0.219E-06
-.263E-05 -.263E-05 -.253E-05 0.919E-15 -.893E-15 -.385E-16 0.319E-15 0.173E-15 0.368E-15 -.219E-06 -.219E-06 -.219E-06
-----------------------------------------------------------------------------------------------
-.519E-13 -.443E-13 -.399E-13 0.283E-15 0.287E-15 -.705E-15 0.763E-16 -.971E-16 -.486E-16 0.243E-15 0.313E-15 0.340E-16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.03199 2.03199 2.03199 0.000000 0.000000 0.000000
3.38664 3.38664 3.38664 -0.000000 -0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -10.7532029443 eV
energy without entropy= -10.7540266815 energy(sigma->0) = -10.75347752
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1693822E-01 (-0.4683323E-01)
number of electron 8.0000001 magnetization
augmentation part -0.4581503 magnetization
free energy = -0.107701414609E+02 energy without entropy= -0.107704454358E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.7888412E-02 (-0.6585445E-03)
number of electron 8.0000001 magnetization
augmentation part -0.4567967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4748
2.4748
free energy = -0.107622530484E+02 energy without entropy= -0.107625869005E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.4130323E-02 (-0.8493258E-03)
number of electron 8.0000001 magnetization
augmentation part -0.4540274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
2.2889 0.3567
free energy = -0.107581227255E+02 energy without entropy= -0.107585412493E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4400726E-05 (-0.8479896E-05)
number of electron 8.0000001 magnetization
augmentation part -0.4540274 magnetization
free energy = -0.107581271262E+02 energy without entropy= -0.107585426856E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892
(the norm of the test charge is 1.0000)
1 -83.6752 2 -83.6752
E-fermi : 5.6291 XC(G=0): -9.2437 alpha+bet :-11.5047
Fermi energy: 5.6290649265
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -6.2452 2.00000
2 5.4568 2.00832
3 5.4568 2.00830
4 5.4568 2.00830
5 7.9985 -0.00000
6 7.9985 -0.00000
7 7.9985 -0.00000
8 8.3564 -0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -5.7459 2.00000
2 2.4839 2.00000
3 4.8928 2.00000
4 4.8928 2.00000
5 7.5342 -0.00000
6 8.7793 -0.00000
7 8.7793 -0.00000
8 11.1682 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -4.4389 2.00000
2 -0.6766 2.00000
3 4.3557 2.00000
4 4.3557 2.00000
5 6.9320 -0.00000
6 8.8817 -0.00000
7 8.8817 -0.00000
8 13.2090 0.00000
k-point 4 : 0.2000 0.2000 0.0000
band No. band energies occupation
1 -5.5736 2.00000
2 2.7988 2.00000
3 4.0207 2.00000
4 4.0207 2.00000
5 6.9354 -0.00000
6 9.2650 -0.00000
7 10.2506 -0.00000
8 10.2506 -0.00000
k-point 5 : 0.4000 0.2000 0.0000
band No. band energies occupation
1 -4.4743 2.00000
2 0.2160 2.00000
3 2.9072 2.00000
4 3.5258 2.00000
5 7.2488 -0.00000
6 9.5045 -0.00000
7 10.2586 -0.00000
8 10.8235 -0.00000
k-point 6 : -0.4000 0.2000 0.0000
band No. band energies occupation
1 -3.6337 2.00000
2 -1.1133 2.00000
3 2.1275 2.00000
4 3.7937 2.00000
5 7.5092 -0.00000
6 9.9527 -0.00000
7 10.2202 -0.00000
8 12.8949 0.00000
k-point 7 : -0.2000 0.2000 0.0000
band No. band energies occupation
1 -4.9445 2.00000
2 1.0201 2.00000
3 2.5676 2.00000
4 4.6300 2.00000
5 8.2584 -0.00000
6 9.3890 -0.00000
7 9.6984 -0.00000
8 11.0292 0.00000
k-point 8 : 0.4000 0.4000 0.0000
band No. band energies occupation
1 -3.6261 2.00000
2 -0.6603 2.00000
3 2.8504 2.00000
4 2.8504 2.00000
5 6.1019 -0.00416
6 6.8375 -0.00000
7 13.7728 0.00000
8 13.7728 0.00000
k-point 9 : -0.4000 0.4000 0.0000
band No. band energies occupation
1 -2.4766 2.00000
2 -1.8756 2.00000
3 1.5532 2.00000
4 2.9638 2.00000
5 6.5458 -0.00000
6 8.6019 -0.00000
7 13.3580 0.00000
8 13.9271 0.00000
k-point 10 : -0.4000 0.4000 0.2000
band No. band energies occupation
1 -3.2108 2.00000
2 -1.0326 2.00000
3 1.6301 2.00000
4 2.5808 2.00000
5 8.8265 -0.00000
6 9.2496 -0.00000
7 9.7648 -0.00000
8 13.0850 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
18.461 25.756 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
25.756 35.940 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 4.184 -0.000 -0.000 7.798 -0.000 -0.000
-0.000 -0.000 -0.000 4.184 -0.000 -0.000 7.798 -0.000
-0.000 -0.000 -0.000 -0.000 4.184 -0.000 -0.000 7.798
-0.000 -0.000 7.798 -0.000 -0.000 14.542 -0.000 -0.000
-0.000 -0.000 -0.000 7.798 -0.000 -0.000 14.542 -0.000
-0.000 -0.000 -0.000 -0.000 7.798 -0.000 -0.000 14.542
total augmentation occupancy for first ion, spin component: 1
5.807 -2.203 0.000 0.000 0.000 -0.000 -0.000 -0.000
-2.203 0.937 0.000 0.000 0.000 0.000 0.000 0.000
0.000 -0.000 3.293 0.000 -0.000 -0.801 -0.000 0.000
0.000 0.000 0.000 3.293 0.000 -0.000 -0.801 0.000
-0.000 -0.000 0.000 0.000 3.293 -0.000 0.000 -0.801
-0.000 0.000 -0.801 0.000 0.000 0.203 0.000 -0.000
0.000 -0.000 -0.000 -0.801 0.000 0.000 0.203 -0.000
0.000 -0.000 -0.000 -0.000 -0.801 -0.000 0.000 0.203
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3.22944 3.22944 3.22944
Ewald -75.15710 -75.15710 -75.15710 0.00000 0.00000 0.00000
Hartree 5.17653 5.17653 5.17653 -0.00000 -0.00000 -0.00000
E(xc) -25.17469 -25.17469 -25.17469 0.00000 0.00000 0.00000
Local -29.99306 -29.99306 -29.99306 0.00005 0.00005 0.00005
n-local 78.70557 79.23455 73.46267 2.45602 -0.99843 0.76553
augment -11.54435 -11.54435 -11.54435 -0.00005 -0.00005 -0.00005
Kinetic 57.79812 56.36688 53.51832 3.75133 -1.05381 0.96028
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4345185 -0.4345185 -0.4345185 0.0000000 -0.0000000 0.0000000
in kB -16.6967438 -16.6967438 -16.6967438 0.0000000 -0.0000000 0.0000000
external PRESSURE = -16.6967438 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 41.70
direct lattice vectors reciprocal lattice vectors
0.000000000 2.752236197 2.752236197 -0.181670454 0.181670454 0.181670454
2.752236197 -0.000000000 2.752236197 0.181670454 -0.181670454 0.181670454
2.752236197 2.752236197 0.000000000 0.181670454 0.181670454 -0.181670454
length of vectors
3.892249757 3.892249757 3.892249757 0.314662457 0.314662457 0.314662457
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.437E-05 0.437E-05 0.448E-05 0.413E-14 0.355E-14 0.291E-14 0.625E-16 -.833E-16 -.765E-16 -.131E-05 -.131E-05 -.131E-05
-.437E-05 -.437E-05 -.448E-05 -.399E-14 -.315E-14 -.304E-14 0.486E-16 0.625E-16 -.554E-16 0.131E-05 0.131E-05 0.131E-05
-----------------------------------------------------------------------------------------------
-.507E-13 -.448E-13 -.616E-13 0.148E-15 0.395E-15 -.129E-15 0.111E-15 -.208E-16 -.132E-15 0.103E-14 0.926E-15 0.764E-15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.06418 2.06418 2.06418 0.000000 0.000000 0.000000
3.44030 3.44030 3.44030 -0.000000 -0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -10.7581271262 eV
energy without entropy= -10.7585426856 energy(sigma->0) = -10.75826565
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.4924182E-02-0.492E-02
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald =-0.3571934E+01 0.357E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.004924 1 .order -0.005281 -0.031214 0.020651
(g-gl).g = 0.312E-01 g.g = 0.312E-01 gl.gl = 0.000E+00
g(Force) = 0.532E-43 g(Stress)= 0.312E-01 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.59185 (harmonic = 0.60183) maximal distance =0.00000000
next E = -10.762366 (d E = -0.00916)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.6015892E-02 (-0.7913734E-02)
number of electron 7.9999996 magnetization
augmentation part -0.4527255 magnetization
free energy = -0.107641386174E+02 energy without entropy= -0.107648922331E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1036574E-02 (-0.1095549E-03)
number of electron 7.9999996 magnetization
augmentation part -0.4532985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3947
2.3947
free energy = -0.107631020433E+02 energy without entropy= -0.107637399414E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.6914679E-03 (-0.1398096E-03)
number of electron 7.9999996 magnetization
augmentation part -0.4544178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
2.2822 0.2530
free energy = -0.107624105755E+02 energy without entropy= -0.107629392458E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1662260E-05 (-0.1331550E-05)
number of electron 7.9999996 magnetization
augmentation part -0.4544178 magnetization
free energy = -0.107624122377E+02 energy without entropy= -0.107629423332E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892
(the norm of the test charge is 1.0000)
1 -83.4602 2 -83.4602
E-fermi : 5.8208 XC(G=0): -9.3144 alpha+bet :-11.7272
Fermi energy: 5.8207897289
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -6.1848 2.00000
2 5.6446 2.01593
3 5.6446 2.01589
4 5.6446 2.01589
5 8.1938 -0.00000
6 8.1938 -0.00000
7 8.1938 -0.00000
8 8.7620 -0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -5.6770 2.00000
2 2.6519 2.00000
3 5.0706 2.00000
4 5.0706 2.00000
5 7.7904 -0.00000
6 8.9858 -0.00000
7 8.9858 -0.00000
8 11.5157 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -4.3439 2.00000
2 -0.5587 2.00000
3 4.5271 2.00000
4 4.5271 2.00000
5 7.1895 -0.00000
6 9.0668 -0.00000
7 9.0669 -0.00000
8 13.4404 0.00000
k-point 4 : 0.2000 0.2000 0.0000
band No. band energies occupation
1 -5.5020 2.00000
2 3.0007 2.00000
3 4.1796 2.00000
4 4.1796 2.00000
5 7.1138 -0.00000
6 9.4981 -0.00000
7 10.4874 -0.00000
8 10.4874 -0.00000
k-point 5 : 0.4000 0.2000 0.0000
band No. band energies occupation
1 -4.3828 2.00000
2 0.3683 2.00000
3 3.0551 2.00000
4 3.6779 2.00000
5 7.4302 -0.00000
6 9.7183 -0.00000
7 10.5100 -0.00000
8 11.0491 -0.00000
k-point 6 : -0.4000 0.2000 0.0000
band No. band energies occupation
1 -3.5217 2.00000
2 -0.9919 2.00000
3 2.2613 2.00000
4 3.9527 2.00000
5 7.7019 -0.00000
6 10.1976 -0.00000
7 10.4292 -0.00000
8 13.1534 0.00000
k-point 7 : -0.2000 0.2000 0.0000
band No. band energies occupation
1 -4.8614 2.00000
2 1.1862 2.00000
3 2.6981 2.00000
4 4.8057 2.00000
5 8.4910 -0.00000
6 9.6039 -0.00000
7 9.9270 -0.00000
8 11.2985 0.00000
k-point 8 : 0.4000 0.4000 0.0000
band No. band energies occupation
1 -3.5214 2.00000
2 -0.5051 2.00000
3 2.9908 2.00000
4 2.9908 2.00000
5 6.2608 -0.00795
6 6.9957 -0.00000
7 14.0646 0.00000
8 14.0646 0.00000
k-point 9 : -0.4000 0.4000 0.0000
band No. band energies occupation
1 -2.3458 2.00000
2 -1.7427 2.00000
3 1.6597 2.00000
4 3.1067 2.00000
5 6.7074 -0.00000
6 8.7965 -0.00000
7 13.6409 0.00000
8 14.2178 0.00000
k-point 10 : -0.4000 0.4000 0.2000
band No. band energies occupation
1 -3.0949 2.00000
2 -0.8831 2.00000
3 1.7405 2.00000
4 2.7086 2.00000
5 9.0295 -0.00000
6 9.4335 -0.00000
7 10.0127 -0.00000
8 13.3587 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
18.437 25.722 0.000 0.000 0.000 0.000 0.000 0.000
25.722 35.892 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 4.181 -0.000 -0.000 7.791 -0.000 -0.000
0.000 0.000 -0.000 4.181 -0.000 -0.000 7.791 -0.000
0.000 0.000 -0.000 -0.000 4.181 -0.000 -0.000 7.791
0.000 0.000 7.791 -0.000 -0.000 14.529 -0.000 -0.000
0.000 0.000 -0.000 7.791 -0.000 -0.000 14.529 -0.000
0.000 0.000 -0.000 -0.000 7.791 -0.000 -0.000 14.529
total augmentation occupancy for first ion, spin component: 1
5.995 -2.307 -0.000 -0.000 0.000 0.000 0.000 0.000
-2.307 0.988 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 3.353 0.000 0.000 -0.819 0.000 -0.000
0.000 -0.000 0.000 3.353 0.000 0.000 -0.819 0.000
-0.000 0.000 0.000 0.000 3.353 0.000 0.000 -0.819
-0.000 0.000 -0.819 0.000 -0.000 0.208 0.000 -0.000
0.000 0.000 0.000 -0.819 -0.000 0.000 0.208 0.000
0.000 0.000 -0.000 -0.000 -0.819 -0.000 0.000 0.208
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3.29190 3.29190 3.29190
Ewald -75.63855 -75.63855 -75.63855 -0.00000 -0.00000 -0.00000
Hartree 5.10225 5.10225 5.10225 -0.00000 -0.00000 -0.00000
E(xc) -25.28803 -25.28803 -25.28803 0.00001 0.00001 0.00001
Local -29.72484 -29.72484 -29.72484 0.00005 0.00005 0.00005
n-local 79.04538 79.57568 73.76571 2.50002 -1.01785 0.78149
augment -11.54648 -11.54648 -11.54648 -0.00005 -0.00005 -0.00005
Kinetic 58.20834 56.70744 54.08357 3.75332 -1.03819 0.95246
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.0083763 -0.0083763 -0.0083763 0.0000000 0.0000000 -0.0000000
in kB -0.3280924 -0.3280924 -0.3280924 0.0000000 0.0000000 -0.0000000
external PRESSURE = -0.3280924 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 40.90
direct lattice vectors reciprocal lattice vectors
0.000000000 2.734717845 2.734717845 -0.182834218 0.182834218 0.182834218
2.734717845 -0.000000000 2.734717845 0.182834218 -0.182834218 0.182834218
2.734717845 2.734717845 0.000000000 0.182834218 0.182834218 -0.182834218
length of vectors
3.867475066 3.867475066 3.867475066 0.316678156 0.316678156 0.316678156
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.377E-05 0.377E-05 0.377E-05 0.886E-14 0.950E-14 0.686E-14 0.625E-16 -.278E-16 0.104E-15 0.672E-06 0.672E-06 0.672E-06
-.377E-05 -.377E-05 -.377E-05 -.893E-14 -.979E-14 -.683E-14 -.201E-15 -.555E-16 -.229E-15 -.672E-06 -.672E-06 -.672E-06
-----------------------------------------------------------------------------------------------
-.449E-13 -.545E-13 -.467E-13 -.782E-16 -.295E-15 0.281E-16 -.139E-15 -.833E-16 -.125E-15 0.707E-15 0.442E-16 -.554E-16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.05104 2.05104 2.05104 -0.000000 -0.000000 -0.000000
3.41840 3.41840 3.41840 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -10.7624122377 eV
energy without entropy= -10.7629423332 energy(sigma->0) = -10.76258894
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.4285112E-02-0.429E-02
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1444348E+01-0.144E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 28.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.719 0.928 0.059 1.706
2 0.719 0.928 0.059 1.706
--------------------------------------------------
tot 1.44 1.86 0.12 3.41
total amount of memory used by VASP MPI-rank0 31246. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 241. kBytes
fftplans : 302. kBytes
grid : 577. kBytes
one-center: 6. kBytes
wavefun : 120. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 0.376
User time (sec): 0.338
System time (sec): 0.039
Elapsed time (sec): 0.455
Maximum memory used (kb): 51752.
Average memory used (kb): N/A
Minor page faults: 3862
Major page faults: 20
Voluntary context switches: 95