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 2024.06.02 21:44:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (Si)8 (Fd-3m) ~ Si (VASP)
PREC = Normal
ENCUT = 245.345
IBRION = 2
NSW = 800
ISIF = 3
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 = 1.11
NPAR = 3
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real-space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore, set LREAL=.FALSE. in the INCAR file. |
| |
-----------------------------------------------------------------------------
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 15.87] = [ 17.64, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.16E-03 0.38E-03 0.13E-06
0 7 7.937 115.863 0.15E-03 0.37E-03 0.13E-06
1 7 7.937 88.339 0.42E-03 0.67E-03 0.13E-06
1 7 7.937 48.592 0.41E-03 0.65E-03 0.13E-06
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 (VASP)
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= 9
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 = 1707 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 (VASP)
POSCAR = (Si)8 (Fd-3m) ~ Si (VASP)
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 = 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 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 = 16.0 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
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 = 0.28E-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
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
--------------------------------------------------------------------------------------------------------
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 5
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 : 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 31602. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 272. kBytes
fftplans : 412. kBytes
grid : 731. kBytes
one-center: 6. kBytes
wavefun : 181. 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 non-local projection operator 1553
Maximum index for augmentation-charges 1135 (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
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9359033E+00 (-0.2447806E+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 = -0.00252372
eigenvalues EBANDS = 12.89918294
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.93590335 eV
energy without entropy = -0.93337963 energy(sigma->0) = -0.93506211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.9937349E+01 (-0.9810288E+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 = 0.00028172
eigenvalues EBANDS = 2.95902814
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.87325271 eV
energy without entropy = -10.87353444 energy(sigma->0) = -10.87334662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.7382500E-01 (-0.7382218E-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 = 0.00027888
eigenvalues EBANDS = 2.88520599
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.94707772 eV
energy without entropy = -10.94735659 energy(sigma->0) = -10.94717067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2399027E-03 (-0.2399032E-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 = 0.00027888
eigenvalues EBANDS = 2.88496608
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.94731762 eV
energy without entropy = -10.94759649 energy(sigma->0) = -10.94741058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.3610964E-06 (-0.3603973E-06)
number of electron 7.9999993 magnetization
augmentation part -0.4679982 magnetization
Broyden mixing:
rms(total) = 0.54594E+00 rms(broyden)= 0.54592E+00
rms(prec ) = 0.10029E+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 = 0.00027888
eigenvalues EBANDS = 2.88496572
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.94731798 eV
energy without entropy = -10.94759686 energy(sigma->0) = -10.94741094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1335704E+00 (-0.8685683E-02)
number of electron 7.9999994 magnetization
augmentation part -0.4618432 magnetization
Broyden mixing:
rms(total) = 0.33518E+00 rms(broyden)= 0.33518E+00
rms(prec ) = 0.59779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5817
2.5817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -12.45287722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.32921126
PAW double counting = 422.32579231 -387.25680400
entropy T*S EENTRO = 0.00029729
eigenvalues EBANDS = 4.43423767
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.81374754 eV
energy without entropy = -10.81404483 energy(sigma->0) = -10.81384663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 243
total energy-change (2. order) : 0.6050093E-01 (-0.1659867E-01)
number of electron 7.9999994 magnetization
augmentation part -0.4542904 magnetization
Broyden mixing:
rms(total) = 0.20396E-01 rms(broyden)= 0.20396E-01
rms(prec ) = 0.43504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0850
1.7792 2.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.99794003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.91580222
PAW double counting = 1041.98897210 -1007.07447566
entropy T*S EENTRO = 0.00096600
eigenvalues EBANDS = 6.78021553
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.75324660 eV
energy without entropy = -10.75421260 energy(sigma->0) = -10.75356860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1143740E-02 (-0.3496915E-03)
number of electron 7.9999994 magnetization
augmentation part -0.4551973 magnetization
Broyden mixing:
rms(total) = 0.74396E-02 rms(broyden)= 0.74393E-02
rms(prec ) = 0.13678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2922
3.0092 1.9337 1.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.92383759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.91614473
PAW double counting = 1056.04847818 -1021.10618251
entropy T*S EENTRO = 0.00084717
eigenvalues EBANDS = 6.67763147
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.75439034 eV
energy without entropy = -10.75523751 energy(sigma->0) = -10.75467273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) :-0.2252869E-03 (-0.2164944E-04)
number of electron 7.9999994 magnetization
augmentation part -0.4553476 magnetization
Broyden mixing:
rms(total) = 0.61300E-02 rms(broyden)= 0.61299E-02
rms(prec ) = 0.68755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0861
2.7309 2.3613 2.3613 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.96617185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.90736792
PAW double counting = 1062.36386887 -1027.41815922
entropy T*S EENTRO = 0.00083110
eigenvalues EBANDS = 6.70756573
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.75461563 eV
energy without entropy = -10.75544673 energy(sigma->0) = -10.75489266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.2347277E-04 (-0.2425604E-05)
number of electron 7.9999994 magnetization
augmentation part -0.4553157 magnetization
Broyden mixing:
rms(total) = 0.96131E-03 rms(broyden)= 0.96129E-03
rms(prec ) = 0.11116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9076
2.9283 2.4116 2.1234 1.0374 1.0374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.97438514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.90724942
PAW double counting = 1048.62070326 -1013.67526268
entropy T*S EENTRO = 0.00082616
eigenvalues EBANDS = 6.71591106
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.75463910 eV
energy without entropy = -10.75546526 energy(sigma->0) = -10.75491449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2733502E-06 (-0.9000895E-07)
number of electron 7.9999994 magnetization
augmentation part -0.4553157 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.97320509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.90720809
PAW double counting = 1050.33998858 -1015.39396518
entropy T*S EENTRO = 0.00082432
eigenvalues EBANDS = 6.71410897
atomic energy EATOM = 206.12257231
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.75463883 eV
energy without entropy = -10.75546314 energy(sigma->0) = -10.75491360
--------------------------------------------------------------------------------------------------------
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 : 6.3195 XC(G=0): -9.4252 alpha+bet :-12.0601
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -6.0951 2.00000
2 5.9261 2.01776
3 5.9261 2.01777
4 5.9261 2.01777
5 8.4869 -0.00000
6 8.4869 -0.00000
7 8.4869 -0.00000
8 9.3640 -0.00000
9 13.7036 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -5.5746 2.00000
2 2.9008 2.00000
3 5.3377 2.00000
4 5.3377 2.00000
5 8.1660 -0.00000
6 9.2948 -0.00000
7 9.2948 -0.00000
8 12.0356 0.00000
9 13.0156 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -4.2021 2.00000
2 -0.3846 2.00000
3 4.7852 2.00000
4 4.7852 2.00000
5 7.5687 -0.00000
6 9.3419 -0.00000
7 9.3420 -0.00000
8 13.7683 0.00000
9 14.9662 0.00000
k-point 4 : 0.2000 0.2000 0.0000
band No. band energies occupation
1 -5.3955 2.00000
2 3.3006 2.00000
3 4.4184 2.00000
4 4.4185 2.00000
5 7.3772 -0.00000
6 9.8284 -0.00000
7 10.8412 -0.00000
8 10.8412 -0.00000
9 13.0875 0.00000
k-point 5 : 0.4000 0.2000 0.0000
band No. band energies occupation
1 -4.2464 2.00000
2 0.5938 2.00000
3 3.2771 2.00000
4 3.9070 2.00000
5 7.6952 -0.00000
6 10.0228 -0.00000
7 10.8924 -0.00000
8 11.3845 -0.00000
9 16.1171 0.00000
k-point 6 : -0.4000 0.2000 0.0000
band No. band energies occupation
1 -3.3541 2.00000
2 -0.8130 2.00000
3 2.4621 2.00000
4 4.1920 2.00000
5 7.9824 -0.00000
6 10.5590 -0.00000
7 10.7396 -0.00000
8 13.5351 0.00000
9 14.3543 0.00000
k-point 7 : -0.2000 0.2000 0.0000
band No. band energies occupation
1 -4.7376 2.00000
2 1.4329 2.00000
3 2.8931 2.00000
4 5.0700 2.00000
5 8.8321 -0.00000
6 9.9257 -0.00000
7 10.2630 -0.00000
8 11.6971 0.00000
9 12.0627 0.00000
k-point 8 : 0.4000 0.4000 0.0000
band No. band energies occupation
1 -3.3655 2.00000
2 -0.2738 2.00000
3 3.2025 2.00000
4 3.2025 2.00000
5 6.4920 -0.00869
6 7.2242 -0.00000
7 14.4972 0.00000
8 14.4972 0.00000
9 16.8024 0.00000
k-point 9 : -0.4000 0.4000 0.0000
band No. band energies occupation
1 -2.1501 2.00000
2 -1.5447 2.00000
3 1.8180 2.00000
4 3.3222 2.00000
5 6.9420 -0.00010
6 9.0813 -0.00000
7 14.0618 0.00000
8 14.6569 0.00000
9 14.7100 0.00000
k-point 10 : -0.4000 0.4000 0.2000
band No. band energies occupation
1 -2.9219 2.00000
2 -0.6600 2.00000
3 1.9051 2.00000
4 2.8997 2.00000
5 9.3281 -0.00000
6 9.6998 -0.00000
7 10.3810 -0.00000
8 13.7568 0.00000
9 14.4429 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
6.172 -2.408 -0.000 0.000 0.000 0.000 0.000 0.000
-2.408 1.039 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 3.438 -0.000 0.000 -0.843 0.000 0.000
0.000 0.000 -0.000 3.438 0.000 -0.000 -0.843 -0.000
0.000 -0.000 0.000 -0.000 3.438 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 4.99163 4.99163 4.99163 -0.00000 -0.00000 -0.00000
E(xc) -25.44866 -25.44866 -25.44866 0.00001 0.00001 0.00001
Local -29.33471 -29.33471 -29.33471 0.00005 0.00005 0.00005
n-local 79.57733 80.10948 74.24091 2.57001 -1.04766 0.80568
augment -11.56064 -11.56064 -11.56064 -0.00004 -0.00004 -0.00004
Kinetic 58.81816 57.20862 54.92659 3.75748 -1.01318 0.93995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6456022 0.6456022 0.6456022 0.0000000 0.0000000 0.0000000
in kB 26.0056106 26.0056106 26.0056106 0.0000000 0.0000000 0.0000000
external PRESSURE = 26.0056106 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 -.333E-15 0.278E-16 -.555E-16 0.136E-06 0.136E-06 0.136E-06
-.263E-05 -.263E-05 -.253E-05 0.919E-15 -.893E-15 -.385E-16 0.763E-16 0.208E-16 -.971E-16 -.136E-06 -.136E-06 -.136E-06
-----------------------------------------------------------------------------------------------
-.573E-13 -.463E-13 -.466E-13 0.283E-15 0.287E-15 -.705E-15 -.257E-15 0.486E-16 -.153E-15 0.252E-15 0.673E-15 0.644E-15
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 = -10.7546388269 eV
energy without entropy= -10.7554631429 energy(sigma->0) = -10.75491360
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1665169E-01 (-0.4532321E-01)
number of electron 8.0000001 magnetization
augmentation part -0.4581238 magnetization
free energy = -0.107712907908E+02 energy without entropy= -0.107715964579E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.7686769E-02 (-0.6053853E-03)
number of electron 8.0000001 magnetization
augmentation part -0.4567762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4467
2.4467
free energy = -0.107636040220E+02 energy without entropy= -0.107639407231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3979782E-02 (-0.8162839E-03)
number of electron 8.0000001 magnetization
augmentation part -0.4540621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
2.2706 0.3522
free energy = -0.107596242401E+02 energy without entropy= -0.107600465321E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2755013E-05 (-0.6823968E-05)
number of electron 8.0000001 magnetization
augmentation part -0.4540621 magnetization
free energy = -0.107596269951E+02 energy without entropy= -0.107600464116E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892
(the norm of the test charge is 1.0000)
1 -83.6668 2 -83.6668
E-fermi : 5.6368 XC(G=0): -9.2468 alpha+bet :-11.5138
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -6.2430 2.00000
2 5.4643 2.00857
3 5.4643 2.00855
4 5.4643 2.00855
5 8.0064 -0.00000
6 8.0065 -0.00000
7 8.0065 -0.00000
8 8.3717 -0.00000
9 13.2233 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -5.7434 2.00000
2 2.4905 2.00000
3 4.9000 2.00000
4 4.9000 2.00000
5 7.5442 -0.00000
6 8.7877 -0.00000
7 8.7877 -0.00000
8 11.1818 0.00000
9 12.5551 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -4.4354 2.00000
2 -0.6721 2.00000
3 4.3627 2.00000
4 4.3627 2.00000
5 6.9419 -0.00000
6 8.8893 -0.00000
7 8.8893 -0.00000
8 13.2183 0.00000
9 14.3977 0.00000
k-point 4 : 0.2000 0.2000 0.0000
band No. band energies occupation
1 -5.5710 2.00000
2 2.8066 2.00000
3 4.0272 2.00000
4 4.0272 2.00000
5 6.9425 -0.00000
6 9.2744 -0.00000
7 10.2602 -0.00000
8 10.2602 -0.00000
9 12.2849 0.00000
k-point 5 : 0.4000 0.2000 0.0000
band No. band energies occupation
1 -4.4709 2.00000
2 0.2219 2.00000
3 2.9131 2.00000
4 3.5320 2.00000
5 7.2560 -0.00000
6 9.5132 -0.00000
7 10.2685 -0.00000
8 10.8327 -0.00000
9 15.5225 0.00000
k-point 6 : -0.4000 0.2000 0.0000
band No. band energies occupation
1 -3.6296 2.00000
2 -1.1087 2.00000
3 2.1328 2.00000
4 3.8002 2.00000
5 7.5168 -0.00000
6 9.9624 -0.00000
7 10.2287 -0.00000
8 12.9054 0.00000
9 13.6360 0.00000
k-point 7 : -0.2000 0.2000 0.0000
band No. band energies occupation
1 -4.9414 2.00000
2 1.0265 2.00000
3 2.5729 2.00000
4 4.6371 2.00000
5 8.2676 -0.00000
6 9.3977 -0.00000
7 9.7075 -0.00000
8 11.0399 0.00000
9 11.6390 0.00000
k-point 8 : 0.4000 0.4000 0.0000
band No. band energies occupation
1 -3.6222 2.00000
2 -0.6544 2.00000
3 2.8561 2.00000
4 2.8561 2.00000
5 6.1081 -0.00428
6 6.8438 -0.00000
7 13.7846 0.00000
8 13.7846 0.00000
9 16.2243 0.00000
k-point 9 : -0.4000 0.4000 0.0000
band No. band energies occupation
1 -2.4717 2.00000
2 -1.8706 2.00000
3 1.5576 2.00000
4 2.9696 2.00000
5 6.5522 -0.00000
6 8.6096 -0.00000
7 13.3695 0.00000
8 13.8836 0.00000
9 13.9786 0.00000
k-point 10 : -0.4000 0.4000 0.2000
band No. band energies occupation
1 -3.2065 2.00000
2 -1.0269 2.00000
3 1.6346 2.00000
4 2.5860 2.00000
5 8.8346 -0.00000
6 9.2570 -0.00000
7 9.7747 -0.00000
8 13.0961 0.00000
9 13.7637 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
18.460 25.755 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
25.755 35.938 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 4.184 -0.000 -0.000 7.797 -0.000 -0.000
-0.000 -0.000 -0.000 4.184 -0.000 -0.000 7.797 -0.000
-0.000 -0.000 -0.000 -0.000 4.184 -0.000 -0.000 7.797
-0.000 -0.000 7.797 -0.000 -0.000 14.541 -0.000 -0.000
-0.000 -0.000 -0.000 7.797 -0.000 -0.000 14.541 -0.000
-0.000 -0.000 -0.000 -0.000 7.797 -0.000 -0.000 14.541
total augmentation occupancy for first ion, spin component: 1
5.810 -2.205 0.000 0.000 -0.000 -0.000 -0.000 0.000
-2.205 0.938 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 3.298 0.000 0.000 -0.803 0.000 -0.000
-0.000 0.000 -0.000 3.298 0.000 -0.000 -0.803 -0.000
-0.000 0.000 0.000 0.000 3.298 -0.000 -0.000 -0.803
-0.000 0.000 -0.803 0.000 0.000 0.203 -0.000 -0.000
0.000 0.000 0.000 -0.803 0.000 0.000 0.203 0.000
0.000 -0.000 0.000 0.000 -0.803 -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 3.23201 3.23201 3.23201
Ewald -75.17703 -75.17703 -75.17703 0.00000 0.00000 0.00000
Hartree 5.17364 5.17364 5.17364 -0.00000 -0.00000 -0.00000
E(xc) -25.17905 -25.17905 -25.17905 0.00000 0.00000 0.00000
Local -29.98247 -29.98247 -29.98247 0.00005 0.00005 0.00005
n-local 78.71490 79.24416 73.47101 2.45774 -0.99925 0.76621
augment -11.54493 -11.54493 -11.54493 -0.00005 -0.00005 -0.00005
Kinetic 57.81554 56.38173 53.54096 3.75178 -1.05327 0.96002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4217404 -0.4217404 -0.4217404 0.0000000 0.0000000 -0.0000000
in kB -16.2186299 -16.2186299 -16.2186299 0.0000000 0.0000000 -0.0000000
external PRESSURE = -16.2186299 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 41.66
direct lattice vectors reciprocal lattice vectors
0.000000000 2.751506569 2.751506569 -0.181718629 0.181718629 0.181718629
2.751506569 0.000000000 2.751506569 0.181718629 -0.181718629 0.181718629
2.751506569 2.751506569 0.000000000 0.181718629 0.181718629 -0.181718629
length of vectors
3.891217906 3.891217906 3.891217906 0.314745897 0.314745897 0.314745897
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.435E-05 0.435E-05 0.445E-05 0.483E-15 -.246E-14 0.243E-14 -.167E-15 -.486E-16 0.146E-15 -.143E-05 -.143E-05 -.143E-05
-.435E-05 -.435E-05 -.445E-05 -.651E-15 0.212E-14 -.282E-14 0.625E-16 0.278E-16 -.347E-16 0.143E-05 0.143E-05 0.143E-05
-----------------------------------------------------------------------------------------------
-.564E-13 -.469E-13 -.484E-13 -.168E-15 -.332E-15 -.395E-15 -.104E-15 -.208E-16 0.111E-15 0.915E-15 0.196E-15 0.760E-16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.06363 2.06363 2.06363 0.000000 0.000000 0.000000
3.43938 3.43938 3.43938 -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 = -10.7596269951 eV
energy without entropy= -10.7600464116 energy(sigma->0) = -10.75976680
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.4988168E-02-0.499E-02
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald =-0.3512144E+01 0.351E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.004988 1 .order -0.005229 -0.030161 0.019703
(g-gl).g = 0.302E-01 g.g = 0.302E-01 gl.gl = 0.000E+00
g(Force) = 0.296E-43 g(Stress)= 0.302E-01 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.59790 (harmonic = 0.60487) maximal distance =0.00000000
next E = -10.763604 (d E = -0.00897)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5928369E-02 (-0.7438625E-02)
number of electron 7.9999996 magnetization
augmentation part -0.4527816 magnetization
free energy = -0.107655526096E+02 energy without entropy= -0.107663086019E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1228801E-02 (-0.9494005E-04)
number of electron 7.9999996 magnetization
augmentation part -0.4533451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3693
2.3693
free energy = -0.107643238086E+02 energy without entropy= -0.107649612671E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6531944E-03 (-0.1331965E-03)
number of electron 7.9999996 magnetization
augmentation part -0.4544402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
2.2741 0.2224
free energy = -0.107636706142E+02 energy without entropy= -0.107642016503E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1467323E-05 (-0.1124359E-05)
number of electron 7.9999996 magnetization
augmentation part -0.4544402 magnetization
free energy = -0.107636720816E+02 energy without entropy= -0.107642045405E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892
(the norm of the test charge is 1.0000)
1 -83.4582 2 -83.4582
E-fermi : 5.8228 XC(G=0): -9.3152 alpha+bet :-11.7294
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -6.1844 2.00000
2 5.6465 2.01608
3 5.6465 2.01605
4 5.6465 2.01605
5 8.1958 -0.00000
6 8.1958 -0.00000
7 8.1958 -0.00000
8 8.7649 -0.00000
9 13.4133 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -5.6766 2.00000
2 2.6534 2.00000
3 5.0724 2.00000
4 5.0724 2.00000
5 7.7925 -0.00000
6 8.9879 -0.00000
7 8.9879 -0.00000
8 11.5187 0.00000
9 12.7378 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -4.3433 2.00000
2 -0.5577 2.00000
3 4.5288 2.00000
4 4.5289 2.00000
5 7.1915 -0.00000
6 9.0687 -0.00000
7 9.0687 -0.00000
8 13.4427 0.00000
9 14.6231 0.00000
k-point 4 : 0.2000 0.2000 0.0000
band No. band energies occupation
1 -5.5015 2.00000
2 3.0023 2.00000
3 4.1812 2.00000
4 4.1813 2.00000
5 7.1155 -0.00000
6 9.5001 -0.00000
7 10.4898 -0.00000
8 10.4898 -0.00000
9 12.5968 0.00000
k-point 5 : 0.4000 0.2000 0.0000
band No. band energies occupation
1 -4.3821 2.00000
2 0.3695 2.00000
3 3.0565 2.00000
4 3.6795 2.00000
5 7.4319 -0.00000
6 9.7202 -0.00000
7 10.5124 -0.00000
8 11.0514 -0.00000
9 15.7580 0.00000
k-point 6 : -0.4000 0.2000 0.0000
band No. band energies occupation
1 -3.5209 2.00000
2 -0.9910 2.00000
3 2.2626 2.00000
4 3.9543 2.00000
5 7.7037 -0.00000
6 10.1998 -0.00000
7 10.4313 -0.00000
8 13.1559 0.00000
9 13.9220 0.00000
k-point 7 : -0.2000 0.2000 0.0000
band No. band energies occupation
1 -4.8608 2.00000
2 1.1876 2.00000
3 2.6994 2.00000
4 4.8075 2.00000
5 8.4931 -0.00000
6 9.6061 -0.00000
7 9.9291 -0.00000
8 11.3010 0.00000
9 11.8076 0.00000
k-point 8 : 0.4000 0.4000 0.0000
band No. band energies occupation
1 -3.5207 2.00000
2 -0.5039 2.00000
3 2.9923 2.00000
4 2.9923 2.00000
5 6.2622 -0.00803
6 6.9972 -0.00000
7 14.0674 0.00000
8 14.0675 0.00000
9 16.4531 0.00000
k-point 9 : -0.4000 0.4000 0.0000
band No. band energies occupation
1 -2.3448 2.00000
2 -1.7417 2.00000
3 1.6608 2.00000
4 3.1082 2.00000
5 6.7089 -0.00000
6 8.7983 -0.00000
7 13.6436 0.00000
8 14.2107 0.00000
9 14.2490 0.00000
k-point 10 : -0.4000 0.4000 0.2000
band No. band energies occupation
1 -3.0941 2.00000
2 -0.8820 2.00000
3 1.7417 2.00000
4 2.7100 2.00000
5 9.0315 -0.00000
6 9.4353 -0.00000
7 10.0150 -0.00000
8 13.3613 0.00000
9 14.0304 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
18.436 25.722 0.000 0.000 0.000 0.000 0.000 0.000
25.722 35.891 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
5.989 -2.304 0.000 0.000 -0.000 0.000 0.000 0.000
-2.304 0.987 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 3.356 -0.000 0.000 -0.820 0.000 0.000
-0.000 0.000 0.000 3.356 0.000 -0.000 -0.820 -0.000
0.000 -0.000 0.000 0.000 3.356 0.000 0.000 -0.820
0.000 -0.000 -0.820 -0.000 0.000 0.208 0.000 0.000
0.000 0.000 0.000 -0.820 0.000 0.000 0.208 0.000
-0.000 0.000 0.000 0.000 -0.820 -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 3.29254 3.29254 3.29254
Ewald -75.64343 -75.64343 -75.64343 0.00000 0.00000 0.00000
Hartree 5.10167 5.10167 5.10167 -0.00000 -0.00000 -0.00000
E(xc) -25.28911 -25.28911 -25.28911 0.00001 0.00001 0.00001
Local -29.72257 -29.72257 -29.72257 0.00005 0.00005 0.00005
n-local 79.04872 79.57926 73.76835 2.50036 -1.01805 0.78160
augment -11.54698 -11.54698 -11.54698 -0.00005 -0.00005 -0.00005
Kinetic 58.21300 56.71150 54.08877 3.75372 -1.03807 0.95241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.0046782 -0.0046782 -0.0046782 -0.0000000 -0.0000000 -0.0000000
in kB -0.1832745 -0.1832745 -0.1832745 -0.0000000 -0.0000000 -0.0000000
external PRESSURE = -0.1832745 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 2.734541143 2.734541143 -0.182846033 0.182846033 0.182846033
2.734541143 0.000000000 2.734541143 0.182846033 -0.182846033 0.182846033
2.734541143 2.734541143 0.000000000 0.182846033 0.182846033 -0.182846033
length of vectors
3.867225172 3.867225172 3.867225172 0.316698619 0.316698619 0.316698619
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.376E-05 0.376E-05 0.376E-05 -.437E-14 -.894E-14 -.320E-14 0.347E-16 0.111E-15 0.118E-15 0.678E-06 0.678E-06 0.678E-06
-.376E-05 -.376E-05 -.376E-05 0.463E-14 0.864E-14 0.309E-14 -.139E-15 -.278E-16 -.167E-15 -.678E-06 -.678E-06 -.678E-06
-----------------------------------------------------------------------------------------------
-.409E-13 -.260E-13 -.616E-13 0.253E-15 -.299E-15 -.112E-15 -.104E-15 0.833E-16 -.486E-16 0.260E-15 0.748E-15 0.490E-15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.05091 2.05091 2.05091 0.000000 0.000000 0.000000
3.41818 3.41818 3.41818 -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 = -10.7636720816 eV
energy without entropy= -10.7642045405 energy(sigma->0) = -10.76384957
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.4045086E-02-0.405E-02
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1399222E+01-0.140E+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 31602. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 272. kBytes
fftplans : 412. kBytes
grid : 731. kBytes
one-center: 6. kBytes
wavefun : 181. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2.191
User time (sec): 1.440
System time (sec): 0.751
Elapsed time (sec): 4.029
Maximum memory used (kb): 462536.
Average memory used (kb): N/A
Minor page faults: 95505
Major page faults: 0
Voluntary context switches: 15531