./Stage_1/O OUTCAR.out output for 45: Energy of formation TMOS (re-do job_930)
Status:
finished
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 2024.11.12 23:05:59
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Energy of formation TMOS (re-do job_930)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-07
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 800
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 2*1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = -1
SIGMA = 0.00005
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Energy of formation TMOS (re-do job_930)
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 0.500 0.500 0.438- 2 1.23
2 0.500 0.500 0.562- 1 1.23
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 16 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry D_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 16 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry D_4h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 16 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall configuration has the point symmetry D_4h.
Subroutine INISYM returns: Found 16 space group operations
(whereof 16 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.500000000 0.500000000 0.438296000
0.500000000 0.500000000 0.561704000
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: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.100000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.100000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.100000000 0.100000000 0.100000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 12
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 = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1821
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = Energy of formation TMOS (re-do job_930)
POSCAR = Energy of formation TMOS (re-do job_930)
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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 800; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-06 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 = 2 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= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00
Ionic Valenz
ZVAL = 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.73
virtual crystal weights
VCA = 1.00
NELECT = 12.0000 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 = 0.00 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 = 0.21E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 500.00 3374.17
Fermi-wavevector in a.u.,A,eV,Ry = 0.374802 0.708273 1.911299 0.140477
Thomas-Fermi vector in A = 1.305434
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
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 6
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)
Fermi-smearing in eV SIGMA = 0.00
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.50000000 0.50000000 0.43829600
0.50000000 0.50000000 0.56170400
position of ions in cartesian coordinates (Angst):
5.00000000 5.00000000 4.38296000
5.00000000 5.00000000 5.61704000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
maximum and minimum number of plane-waves per node : 18037 18037
maximum number of plane-waves: 18037
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 69426. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 236. kBytes
fftplans : 9085. kBytes
grid : 28360. kBytes
one-center: 12. kBytes
wavefun : 1733. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 12.0000000 magnetization 2.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 396 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.6797704E+02 (-0.3165438E+03)
number of electron 12.0000000 magnetization 2.0000000
augmentation part 12.0000000 magnetization 2.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -855.97699859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.64403060
PAW double counting = 692.81204765 -696.39983308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -119.77254328
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.97704277 eV
energy without entropy = 67.97704277 energy(sigma->0) = 67.97704277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6800792E+02 (-0.6631994E+02)
number of electron 12.0000000 magnetization 2.0000000
augmentation part 12.0000000 magnetization 2.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -855.97699859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.64403060
PAW double counting = 692.81204765 -696.39983308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -187.78045976
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.03087371 eV
energy without entropy = -0.03087371 energy(sigma->0) = -0.03087371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9522836E+01 (-0.8105251E+01)
number of electron 12.0000000 magnetization 2.0000000
augmentation part 12.0000000 magnetization 2.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -855.97699859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.64403060
PAW double counting = 692.81204765 -696.39983308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -197.30329626
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.55371020 eV
energy without entropy = -9.55371020 energy(sigma->0) = -9.55371020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.2348979E+00 (-0.2343614E+00)
number of electron 12.0000000 magnetization 2.0000000
augmentation part 12.0000000 magnetization 2.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -855.97699859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.64403060
PAW double counting = 692.81204765 -696.39983308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -197.53819421
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.78860815 eV
energy without entropy = -9.78860815 energy(sigma->0) = -9.78860815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.6665712E-02 (-0.6665704E-02)
number of electron 12.0000161 magnetization 2.0000037
augmentation part 1.1597321 magnetization 0.4855598
Broyden mixing:
rms(total) = 0.64058E+00 rms(broyden)= 0.63324E+00
rms(prec ) = 0.67570E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -855.97699859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.64403060
PAW double counting = 692.81204765 -696.39983308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -197.54485992
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.79527387 eV
energy without entropy = -9.79527387 energy(sigma->0) = -9.79527387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) : 0.2409883E+00 (-0.1081111E+00)
number of electron 12.0000159 magnetization 2.0000057
augmentation part 1.1459290 magnetization 0.4998932
Broyden mixing:
rms(total) = 0.30158E+00 rms(broyden)= 0.30034E+00
rms(prec ) = 0.32186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7587
0.7587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -859.15901534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.35309958
PAW double counting = 772.72404840 -776.22870439
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -194.91405327
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.55428555 eV
energy without entropy = -9.55428555 energy(sigma->0) = -9.55428555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.2841118E+00 (-0.1961934E-01)
number of electron 12.0000158 magnetization 2.0000079
augmentation part 1.1381327 magnetization 0.4904977
Broyden mixing:
rms(total) = 0.14850E+00 rms(broyden)= 0.14845E+00
rms(prec ) = 0.16033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
1.6724 0.7091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -860.63979187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.18577632
PAW double counting = 817.91637669 -821.49315175
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -193.47794625
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.83839739 eV
energy without entropy = -9.83839739 energy(sigma->0) = -9.83839739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) : 0.1443503E-02 (-0.6846697E-02)
number of electron 12.0000157 magnetization 2.0000082
augmentation part 1.1323630 magnetization 0.4918161
Broyden mixing:
rms(total) = 0.42897E-01 rms(broyden)= 0.42836E-01
rms(prec ) = 0.44864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
2.0598 0.7726 0.6585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.06905656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.31763727
PAW double counting = 877.87167182 -881.39513422
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -192.23241166
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.83695388 eV
energy without entropy = -9.83695388 energy(sigma->0) = -9.83695388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.8107924E-02 (-0.5264983E-03)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1323964 magnetization 0.4910068
Broyden mixing:
rms(total) = 0.19493E-01 rms(broyden)= 0.19485E-01
rms(prec ) = 0.21320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
2.1749 1.4573 0.7443 0.6513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.19365520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32280903
PAW double counting = 888.76666171 -892.28506308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -192.12615374
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84506181 eV
energy without entropy = -9.84506181 energy(sigma->0) = -9.84506181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.1427674E-02 (-0.7313147E-04)
number of electron 12.0000157 magnetization 2.0000084
augmentation part 1.1332725 magnetization 0.4911875
Broyden mixing:
rms(total) = 0.46208E-02 rms(broyden)= 0.46188E-02
rms(prec ) = 0.54854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.3719 1.7701 0.8008 0.6830 0.6830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.24324388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.31794267
PAW double counting = 897.74547661 -901.24117649
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -192.09582786
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84648948 eV
energy without entropy = -9.84648948 energy(sigma->0) = -9.84648948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.1083225E-03 (-0.6379460E-05)
number of electron 12.0000157 magnetization 2.0000084
augmentation part 1.1332490 magnetization 0.4911119
Broyden mixing:
rms(total) = 0.15532E-02 rms(broyden)= 0.15530E-02
rms(prec ) = 0.26414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
2.4608 1.7873 1.0050 0.7667 0.6802 0.6359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.32824497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32064879
PAW double counting = 899.34867086 -902.84361729
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -192.01439467
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84659780 eV
energy without entropy = -9.84659780 energy(sigma->0) = -9.84659780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.9538619E-04 (-0.1220155E-05)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1331541 magnetization 0.4910847
Broyden mixing:
rms(total) = 0.76220E-03 rms(broyden)= 0.76186E-03
rms(prec ) = 0.17629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
2.4976 1.8349 1.3667 0.8854 0.7395 0.6856 0.6237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.40730342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32378235
PAW double counting = 899.75177946 -903.24631062
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.93898044
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84669319 eV
energy without entropy = -9.84669319 energy(sigma->0) = -9.84669319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.1026265E-03 (-0.5510140E-06)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1331132 magnetization 0.4910631
Broyden mixing:
rms(total) = 0.45372E-03 rms(broyden)= 0.45350E-03
rms(prec ) = 0.12463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
2.5139 2.0648 1.5612 1.0717 0.7943 0.7256 0.6709 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.46174664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32521978
PAW double counting = 899.66235085 -903.15725811
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.88570117
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84679582 eV
energy without entropy = -9.84679582 energy(sigma->0) = -9.84679582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1185359E-03 (-0.5183130E-06)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1331124 magnetization 0.4910564
Broyden mixing:
rms(total) = 0.33385E-03 rms(broyden)= 0.33381E-03
rms(prec ) = 0.75210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
2.9329 2.4833 1.7221 1.4956 0.9859 0.7710 0.7148 0.6575 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.50878242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32569794
PAW double counting = 899.44433590 -902.93944508
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.83906016
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84691435 eV
energy without entropy = -9.84691435 energy(sigma->0) = -9.84691435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.8319167E-04 (-0.3028437E-06)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1330962 magnetization 0.4910600
Broyden mixing:
rms(total) = 0.19991E-03 rms(broyden)= 0.19989E-03
rms(prec ) = 0.46781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
3.3371 2.4946 1.8209 1.5848 1.0411 0.8247 0.7615 0.7168 0.6225 0.6591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.53797116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32624782
PAW double counting = 899.41394767 -902.90896807
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.81059328
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84699754 eV
energy without entropy = -9.84699754 energy(sigma->0) = -9.84699754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.8505727E-04 (-0.3270479E-06)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1330858 magnetization 0.4910613
Broyden mixing:
rms(total) = 0.12327E-03 rms(broyden)= 0.12321E-03
rms(prec ) = 0.26465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
4.4697 2.5871 2.2826 1.7657 1.3106 1.0608 0.7733 0.7410 0.6991 0.6230
0.6537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.55124701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32637829
PAW double counting = 899.44457836 -902.93951228
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.79761942
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84708260 eV
energy without entropy = -9.84708260 energy(sigma->0) = -9.84708260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 52
total energy-change (2. order) :-0.3408683E-04 (-0.1025056E-06)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1330838 magnetization 0.4910587
Broyden mixing:
rms(total) = 0.64671E-04 rms(broyden)= 0.64642E-04
rms(prec ) = 0.15306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6157
5.6040 2.7308 2.4314 1.7940 1.3903 1.0555 0.8927 0.7983 0.7340 0.6847
0.6225 0.6505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.55563176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32627628
PAW double counting = 899.45035680 -902.94515831
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.79329917
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84711669 eV
energy without entropy = -9.84711669 energy(sigma->0) = -9.84711669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1979368E-04 (-0.4716942E-07)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1330824 magnetization 0.4910570
Broyden mixing:
rms(total) = 0.45709E-04 rms(broyden)= 0.45683E-04
rms(prec ) = 0.94934E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6655
6.3037 2.8840 2.4761 1.8338 1.5724 1.2614 1.0898 0.7803 0.7803 0.7304
0.6220 0.6688 0.6483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.55390002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32615117
PAW double counting = 899.46173277 -902.95656726
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.79489261
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84713648 eV
energy without entropy = -9.84713648 energy(sigma->0) = -9.84713648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1709249E-04 (-0.3563460E-07)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1330832 magnetization 0.4910586
Broyden mixing:
rms(total) = 0.21323E-04 rms(broyden)= 0.21302E-04
rms(prec ) = 0.42259E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7959
7.2415 3.5928 2.5687 2.3741 1.7870 1.3742 1.0692 0.9308 0.8190 0.7452
0.7085 0.6671 0.6232 0.6407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.55134066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32603880
PAW double counting = 899.46121836 -902.95604990
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.79735965
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84715357 eV
energy without entropy = -9.84715357 energy(sigma->0) = -9.84715357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.4723282E-05 (-0.7122108E-08)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1330819 magnetization 0.4910579
Broyden mixing:
rms(total) = 0.13630E-04 rms(broyden)= 0.13626E-04
rms(prec ) = 0.25310E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8027
7.6996 3.9903 2.6259 2.4343 1.7881 1.3864 1.0800 1.0800 0.8019 0.8019
0.7352 0.6933 0.6638 0.6239 0.6355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.55059654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32601768
PAW double counting = 899.45590670 -902.95076158
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.79806402
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84715830 eV
energy without entropy = -9.84715830 energy(sigma->0) = -9.84715830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.2217978E-05 (-0.2109617E-08)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1330822 magnetization 0.4910577
Broyden mixing:
rms(total) = 0.83525E-05 rms(broyden)= 0.83495E-05
rms(prec ) = 0.14235E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8859
8.0914 4.5255 2.7616 2.4774 2.2082 1.7891 1.3843 1.0595 0.9908 0.8085
0.7648 0.7220 0.6881 0.6520 0.6221 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.55043146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32601096
PAW double counting = 899.45336178 -902.94820618
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.79823509
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84716051 eV
energy without entropy = -9.84716051 energy(sigma->0) = -9.84716051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1686121E-05 (-0.1242983E-08)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1330823 magnetization 0.4910576
Broyden mixing:
rms(total) = 0.29930E-05 rms(broyden)= 0.29895E-05
rms(prec ) = 0.53464E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9081
8.4066 5.0161 3.0887 2.5536 2.4135 1.7865 1.3943 1.0513 1.0513 0.8191
0.8191 0.7493 0.7026 0.6899 0.6455 0.6194 0.6315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.55050525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32601585
PAW double counting = 899.45351915 -902.94835601
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.79817541
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84716220 eV
energy without entropy = -9.84716220 energy(sigma->0) = -9.84716220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.3123185E-06 (-0.1306626E-09)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1330823 magnetization 0.4910576
Broyden mixing:
rms(total) = 0.21384E-05 rms(broyden)= 0.21383E-05
rms(prec ) = 0.36117E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8924
8.5200 5.1436 3.2070 2.5800 2.4000 1.7905 1.4059 1.3664 1.0307 1.0307
0.7944 0.7944 0.7348 0.7009 0.6723 0.6431 0.6188 0.6295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.55057545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32602012
PAW double counting = 899.45390224 -902.94874013
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.79810876
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84716251 eV
energy without entropy = -9.84716251 energy(sigma->0) = -9.84716251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.1792898E-06 (-0.5574563E-10)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1330822 magnetization 0.4910576
Broyden mixing:
rms(total) = 0.91157E-06 rms(broyden)= 0.91100E-06
rms(prec ) = 0.17182E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9384
8.6595 5.3222 3.5815 2.6933 2.4473 2.3315 1.7846 1.4061 1.0478 1.0478
0.9378 0.8250 0.7688 0.7279 0.7028 0.6592 0.6449 0.6238 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.55061111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32602205
PAW double counting = 899.45410766 -902.94894825
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.79807251
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84716269 eV
energy without entropy = -9.84716269 energy(sigma->0) = -9.84716269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.3218588E-07 (-0.1189004E-10)
number of electron 12.0000157 magnetization 2.0000083
augmentation part 1.1330822 magnetization 0.4910576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.55581782
Ewald energy TEWEN = 127.58812957
-Hartree energ DENC = -862.55060243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.32602176
PAW double counting = 899.45432375 -902.94916465
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -191.79808063
atomic energy EATOM = 864.52639207
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.84716272 eV
energy without entropy = -9.84716272 energy(sigma->0) = -9.84716272
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215
(the norm of the test charge is 1.0000)
1 -83.8337 2 -83.8337
E-fermi : -6.8102 XC(G=0): -0.5995 alpha+bet : -0.1498
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.4628 1.00000
2 -20.5943 1.00000
3 -13.3575 1.00000
4 -13.2071 1.00000
5 -13.2071 1.00000
6 -6.8879 1.00000
7 -6.8879 1.00000
8 -0.3319 0.00000
9 0.8025 0.00000
10 1.1059 0.00000
11 1.1059 0.00000
12 1.1343 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.2370 1.00000
2 -18.7979 1.00000
3 -12.4300 1.00000
4 -11.3643 1.00000
5 -11.3643 1.00000
6 -4.6155 0.00000
7 -4.6155 0.00000
8 -0.2139 0.00000
9 1.0758 0.00000
10 1.2334 0.00000
11 1.2352 0.00000
12 1.2352 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
14.555 -17.898 0.000 -0.129 0.000 -0.000 0.162 -0.000
-17.898 22.043 -0.000 0.164 -0.000 0.000 -0.207 0.000
0.000 -0.000 -11.423 0.000 0.000 14.316 -0.000 -0.000
-0.129 0.164 0.000 -11.426 0.000 -0.000 14.308 -0.000
0.000 -0.000 0.000 0.000 -11.423 -0.000 -0.000 14.316
-0.000 0.000 14.316 -0.000 -0.000 -17.903 0.000 0.000
0.162 -0.207 -0.000 14.308 -0.000 0.000 -17.875 0.000
-0.000 0.000 -0.000 -0.000 14.316 0.000 0.000 -17.903
pseudopotential strength for first ion, spin component: 2
14.029 -17.219 0.000 -0.128 0.000 -0.000 0.161 -0.000
-17.219 21.167 -0.000 0.163 -0.000 0.000 -0.205 0.000
0.000 -0.000 -10.815 0.000 0.000 13.464 -0.000 -0.000
-0.128 0.163 0.000 -11.215 0.000 -0.000 14.012 -0.000
0.000 -0.000 0.000 0.000 -10.815 -0.000 -0.000 13.464
-0.000 0.000 13.464 -0.000 -0.000 -16.702 0.000 0.000
0.161 -0.205 -0.000 14.012 -0.000 0.000 -17.459 0.000
-0.000 0.000 -0.000 -0.000 13.464 0.000 0.000 -16.702
total augmentation occupancy for first ion, spin component: 1
2.685 0.415 0.000 0.513 -0.000 -0.000 0.249 -0.000
0.415 0.189 0.000 0.539 0.000 -0.000 0.166 0.000
0.000 0.000 1.757 0.000 0.000 0.112 0.000 0.000
0.513 0.539 0.000 2.451 0.000 -0.000 0.553 -0.000
-0.000 0.000 0.000 0.000 1.757 0.000 -0.000 0.112
-0.000 -0.000 0.112 -0.000 0.000 0.030 -0.000 0.000
0.249 0.166 0.000 0.553 -0.000 -0.000 0.156 0.000
-0.000 0.000 0.000 -0.000 0.112 0.000 0.000 0.030
total augmentation occupancy for first ion, spin component: 2
-0.104 -0.060 0.000 -0.017 -0.000 -0.000 -0.015 0.000
-0.060 -0.012 -0.000 -0.010 0.000 0.000 -0.006 0.000
0.000 -0.000 0.366 0.000 0.000 -0.084 0.000 0.000
-0.017 -0.010 0.000 -0.037 -0.000 0.000 -0.019 0.000
-0.000 0.000 0.000 -0.000 0.366 0.000 -0.000 -0.084
-0.000 0.000 -0.084 0.000 0.000 0.002 0.000 0.000
-0.015 -0.006 0.000 -0.019 -0.000 0.000 -0.006 -0.000
0.000 0.000 0.000 0.000 -0.084 0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.55582 0.55582 0.55582
Ewald -98.86388 -98.86388 325.31583 0.00000 0.00000 0.00000
Hartree 221.16217 221.16217 420.22620 -0.00000 -0.00000 -0.00000
E(xc) -59.09589 -59.09589 -57.93645 0.00000 -0.00000 0.00000
Local -305.91706 -305.91706 -884.75734 -0.00000 0.00000 0.00000
n-local -44.23344 -44.23344 -47.69015 -0.00000 0.00000 -0.00000
augment 12.94004 12.94004 10.38367 -0.00000 0.00000 -0.00000
Kinetic 271.81989 271.81989 232.65508 0.00000 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6323452 -1.6323452 -1.2473476 0.0000000 0.0000000 -0.0000000
in kB -2.6153065 -2.6153065 -1.9984720 0.0000000 0.0000000 -0.0000000
external PRESSURE = -2.4096950 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.310E-12 -.702E-12 0.286E+03 -.677E-16 -.206E-16 -.338E+03 0.969E-26 -.646E-26 0.520E+02 0.600E-13 0.312E-13 0.727E-05
0.298E-12 -.330E-12 -.286E+03 0.322E-16 0.203E-16 0.338E+03 -.323E-26 0.162E-26 -.520E+02 0.530E-13 0.324E-13 -.727E-05
-----------------------------------------------------------------------------------------------
0.608E-12 -.103E-11 -.269E-12 -.355E-16 -.311E-18 0.000E+00 0.646E-26 -.485E-26 -.711E-14 0.113E-12 0.636E-13 0.466E-13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.00000 5.00000 4.38296 0.000000 0.000000 -0.005445
5.00000 5.00000 5.61704 0.000000 0.000000 0.005445
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -9.8471627247 eV
energy without entropy= -9.8471627247 energy(sigma->0) = -9.84716272
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 1.312 2.688 0.035 4.034
2 1.312 2.688 0.035 4.034
--------------------------------------------------
tot 2.62 5.38 0.07 8.07
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.014 0.706 0.002 0.723
2 0.014 0.706 0.002 0.723
--------------------------------------------------
tot 0.03 1.41 0.00 1.45
total amount of memory used by VASP MPI-rank0 69426. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 236. kBytes
fftplans : 9085. kBytes
grid : 28360. kBytes
one-center: 12. kBytes
wavefun : 1733. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 9.896
User time (sec): 7.290
System time (sec): 2.606
Elapsed time (sec): 18.867
Maximum memory used (kb): 413756.
Average memory used (kb): N/A
Minor page faults: 106904
Major page faults: 0
Voluntary context switches: 12841