Stage_1/H 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 23:05:41
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 = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = -1
SIGMA = 0.00005
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.32
NPAR = 4
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
-----------------------------------------------------------------------------
| |
| ----> 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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE H 15Jun2001 :
energy of atom 1 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.000 0.000 0.463- 2 0.75
2 0.000 0.000 0.537- 1 0.75
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.
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)
0.000000000 0.000000000 0.462516770
0.000000000 0.000000000 0.537483230
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= 8
number of dos NEDOS = 301 number of ions NIONS = 2
non local maximal LDIM = 3 non local SUM 2l+1 LMDIM = 5
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1105 max aug-charges IRDMAX= 807
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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 400.0 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 = 1.00
Ionic Valenz
ZVAL = 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.32
virtual crystal weights
VCA = 1.00
NELECT = 2.0000 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 = 0.31E-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 = 0.206261 0.389778 0.578844 0.042544
Thomas-Fermi vector in A = 0.968418
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 7
real space projection scheme for non local part
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)
0.00000000 0.00000000 0.46251677
0.00000000 0.00000000 0.53748323
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 4.62516770
0.00000000 0.00000000 5.37483230
--------------------------------------------------------------------------------------------------------
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 56988. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 124. kBytes
fftplans : 9085. kBytes
grid : 17200. kBytes
one-center: 2. kBytes
wavefun : 577. 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 2.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1013
Maximum index for augmentation-charges 156 (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 : 16
total energy-change (2. order) : 0.1558923E+01 (-0.5461854E+02)
number of electron 2.0000000 magnetization
augmentation part 2.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -20.62691102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.35001904
PAW double counting = 4.26805487 -4.28581044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -18.16754074
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.55892250 eV
energy without entropy = 1.55892250 energy(sigma->0) = 1.55892250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.8877558E+01 (-0.8877558E+01)
number of electron 2.0000000 magnetization
augmentation part 2.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -20.62691102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.35001904
PAW double counting = 4.26805487 -4.28581044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -27.04509871
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.31863548 eV
energy without entropy = -7.31863548 energy(sigma->0) = -7.31863548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1197026E+00 (-0.1197026E+00)
number of electron 2.0000000 magnetization
augmentation part 2.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -20.62691102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.35001904
PAW double counting = 4.26805487 -4.28581044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -27.16480130
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.43833806 eV
energy without entropy = -7.43833806 energy(sigma->0) = -7.43833806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.9059515E-04 (-0.9059515E-04)
number of electron 2.0000000 magnetization
augmentation part 2.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -20.62691102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.35001904
PAW double counting = 4.26805487 -4.28581044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -27.16489190
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.43842866 eV
energy without entropy = -7.43842866 energy(sigma->0) = -7.43842866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.4585094E-06 (-0.4585094E-06)
number of electron 2.0000023 magnetization
augmentation part 0.0460904 magnetization
Broyden mixing:
rms(total) = 0.44596E+00 rms(broyden)= 0.44583E+00
rms(prec ) = 0.57237E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -20.62691102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.35001904
PAW double counting = 4.26805487 -4.28581044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -27.16489236
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.43842912 eV
energy without entropy = -7.43842912 energy(sigma->0) = -7.43842912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) : 0.4410916E+00 (-0.2226044E-01)
number of electron 2.0000022 magnetization
augmentation part 0.0442606 magnetization
Broyden mixing:
rms(total) = 0.24397E+00 rms(broyden)= 0.24397E+00
rms(prec ) = 0.31883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1834
2.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -23.10691348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.70522900
PAW double counting = 11.02554445 -11.05672161
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.58558662
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.99733749 eV
energy without entropy = -6.99733749 energy(sigma->0) = -6.99733749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) : 0.2428876E+00 (-0.5363243E-01)
number of electron 2.0000021 magnetization
augmentation part 0.0413775 magnetization
Broyden mixing:
rms(total) = 0.30573E-01 rms(broyden)= 0.30499E-01
rms(prec ) = 0.41786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5715
2.5715 2.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -26.92615218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.25972659
PAW double counting = 24.59650850 -24.64918818
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.05645539
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75444986 eV
energy without entropy = -6.75444986 energy(sigma->0) = -6.75444986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.3299476E-02 (-0.6811724E-03)
number of electron 2.0000021 magnetization
augmentation part 0.0415570 magnetization
Broyden mixing:
rms(total) = 0.25372E-01 rms(broyden)= 0.25370E-01
rms(prec ) = 0.34822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9886
0.8754 2.7301 2.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -26.81362841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.22979680
PAW double counting = 23.30058807 -23.34713146
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.14848513
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75774934 eV
energy without entropy = -6.75774934 energy(sigma->0) = -6.75774934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) : 0.4362778E-02 (-0.5397606E-03)
number of electron 2.0000021 magnetization
augmentation part 0.0412899 magnetization
Broyden mixing:
rms(total) = 0.43639E-02 rms(broyden)= 0.43566E-02
rms(prec ) = 0.93048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5002
0.9716 3.3813 3.3813 2.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -27.26681177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.29165759
PAW double counting = 24.81389694 -24.86242420
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.75081591
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75338656 eV
energy without entropy = -6.75338656 energy(sigma->0) = -6.75338656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.2746845E-02 (-0.1224410E-03)
number of electron 2.0000021 magnetization
augmentation part 0.0412119 magnetization
Broyden mixing:
rms(total) = 0.33591E-02 rms(broyden)= 0.33574E-02
rms(prec ) = 0.46117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2288
4.3546 2.5932 2.3442 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -27.43392763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.30546594
PAW double counting = 24.64475398 -24.69408438
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.59945210
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75613341 eV
energy without entropy = -6.75613341 energy(sigma->0) = -6.75613341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.2597164E-03 (-0.1391338E-05)
number of electron 2.0000021 magnetization
augmentation part 0.0411955 magnetization
Broyden mixing:
rms(total) = 0.21122E-02 rms(broyden)= 0.21119E-02
rms(prec ) = 0.36063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7192
5.5270 3.9204 2.6496 2.2183 1.0000 1.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -27.45294147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.30736030
PAW double counting = 24.73326655 -24.78238366
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.58280564
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75639312 eV
energy without entropy = -6.75639312 energy(sigma->0) = -6.75639312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.1962021E-02 (-0.5209692E-04)
number of electron 2.0000021 magnetization
augmentation part 0.0412222 magnetization
Broyden mixing:
rms(total) = 0.12201E-02 rms(broyden)= 0.12200E-02
rms(prec ) = 0.16680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5647
5.5514 3.8827 1.0382 0.9838 2.1661 2.1661 2.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -27.40409097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.29806454
PAW double counting = 24.67149904 -24.72020884
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.62472970
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75835514 eV
energy without entropy = -6.75835514 energy(sigma->0) = -6.75835514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.2154024E-03 (-0.2501993E-05)
number of electron 2.0000021 magnetization
augmentation part 0.0412081 magnetization
Broyden mixing:
rms(total) = 0.10254E-02 rms(broyden)= 0.10254E-02
rms(prec ) = 0.12234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.8106
7.1454 4.2967 3.3591 2.5640 2.1846 1.0179 1.0179 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -27.42456741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.30058714
PAW double counting = 24.67797791 -24.72696919
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.60670978
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75857055 eV
energy without entropy = -6.75857055 energy(sigma->0) = -6.75857055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.1127902E-03 (-0.9636115E-06)
number of electron 2.0000021 magnetization
augmentation part 0.0412080 magnetization
Broyden mixing:
rms(total) = 0.24776E-03 rms(broyden)= 0.24776E-03
rms(prec ) = 0.34624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.0462
8.1833 4.8881 3.8609 2.6522 2.6522 2.1589 1.0434 1.0090 0.9682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -27.42500660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.30043053
PAW double counting = 24.68529382 -24.73418055
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.60633133
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75868334 eV
energy without entropy = -6.75868334 energy(sigma->0) = -6.75868334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.3341532E-04 (-0.1734074E-06)
number of electron 2.0000021 magnetization
augmentation part 0.0412098 magnetization
Broyden mixing:
rms(total) = 0.61616E-04 rms(broyden)= 0.61603E-04
rms(prec ) = 0.81524E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9310
8.4521 5.2101 3.7864 3.0963 2.4604 2.1473 0.9833 0.9833 1.0958 1.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -27.42274546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.29999350
PAW double counting = 24.68218252 -24.73104886
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.60820924
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75871675 eV
energy without entropy = -6.75871675 energy(sigma->0) = -6.75871675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.4454350E-05 (-0.1992414E-07)
number of electron 2.0000021 magnetization
augmentation part 0.0412111 magnetization
Broyden mixing:
rms(total) = 0.43371E-04 rms(broyden)= 0.43350E-04
rms(prec ) = 0.58970E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.0063
8.6736 5.2895 4.2014 3.2506 2.9285 2.5266 2.1510 1.0487 1.0287 0.9855
0.9855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -27.42159432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.29982182
PAW double counting = 24.68208415 -24.73093957
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.60920408
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75872121 eV
energy without entropy = -6.75872121 energy(sigma->0) = -6.75872121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.2095079E-05 (-0.1003354E-07)
number of electron 2.0000021 magnetization
augmentation part 0.0412104 magnetization
Broyden mixing:
rms(total) = 0.35084E-04 rms(broyden)= 0.35082E-04
rms(prec ) = 0.43428E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.8585
8.6650 5.3691 4.2667 3.3903 2.9307 2.4546 2.1307 1.1006 1.0544 0.9928
0.9928 0.9540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -27.42269911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.29998433
PAW double counting = 24.68364522 -24.73250847
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.60825606
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75872330 eV
energy without entropy = -6.75872330 energy(sigma->0) = -6.75872330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.1541478E-06 (-0.1099721E-08)
number of electron 2.0000021 magnetization
augmentation part 0.0412107 magnetization
Broyden mixing:
rms(total) = 0.67694E-05 rms(broyden)= 0.67679E-05
rms(prec ) = 0.80662E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9231
8.6840 5.4903 4.4841 3.8172 3.1827 2.7034 2.4881 2.1298 1.0775 1.0110
0.9901 0.9901 0.9519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -27.42220190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.29991400
PAW double counting = 24.68256092 -24.73141923
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.60868804
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75872346 eV
energy without entropy = -6.75872346 energy(sigma->0) = -6.75872346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.1885004E-06 (-0.1965432E-09)
number of electron 2.0000021 magnetization
augmentation part 0.0412107 magnetization
Broyden mixing:
rms(total) = 0.21484E-05 rms(broyden)= 0.21481E-05
rms(prec ) = 0.25751E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.8784
8.6781 5.5788 4.2336 4.2336 3.0126 3.0126 2.4497 2.1469 1.9103 1.0841
1.0021 1.0021 0.9763 0.9763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -27.42223643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.29991801
PAW double counting = 24.68277463 -24.73163379
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.60865686
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75872364 eV
energy without entropy = -6.75872364 energy(sigma->0) = -6.75872364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.1432137E-07 (-0.1302780E-10)
number of electron 2.0000021 magnetization
augmentation part 0.0412107 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.00974467
Ewald energy TEWEN = 11.05410079
-Hartree energ DENC = -27.42223461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.29991761
PAW double counting = 24.68274671 -24.73160617
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -20.60865798
atomic energy EATOM = 24.95726533
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.75872366 eV
energy without entropy = -6.75872366 energy(sigma->0) = -6.75872366
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.5201
(the norm of the test charge is 1.0000)
1 -41.5856 2 -41.5856
E-fermi : -10.2780 XC(G=0): -0.3790 alpha+bet : -0.0552
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -10.3043 2.00000
2 -0.1665 0.00000
3 0.3832 0.00000
4 0.9558 0.00000
5 0.9558 0.00000
6 1.3518 0.00000
7 1.3758 0.00000
8 1.3862 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
-2.344 -4.038 -0.000 -0.002 0.000
-4.038 -6.873 -0.000 -0.005 0.000
-0.000 -0.000 -0.341 0.000 0.000
-0.002 -0.005 0.000 -0.335 0.000
0.000 0.000 0.000 0.000 -0.341
total augmentation occupancy for first ion, spin component: 1
3.139 -0.500 -0.000 0.379 -0.000
-0.500 0.080 0.000 -0.060 -0.000
-0.000 0.000 0.000 -0.000 0.000
0.379 -0.060 -0.000 0.046 0.000
-0.000 -0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.00974 0.00974 0.00974
Ewald -2.73233 -2.73233 16.51875 -0.00000 -0.00000 -0.00000
Hartree 8.38985 8.38985 10.64254 -0.00000 -0.00000 -0.00000
E(xc) -5.97390 -5.97390 -5.75346 -0.00000 -0.00000 -0.00000
Local -15.54901 -15.54901 -29.14917 -0.00000 -0.00000 0.00000
n-local -5.39840 -5.39840 -6.34830 -0.00000 -0.00000 -0.00000
augment 0.27062 0.27062 0.20046 0.00000 -0.00000 0.00000
Kinetic 20.86203 20.86203 13.75465 -0.00000 -0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.1213859 -0.1213859 -0.1247908 0.0000000 0.0000000 0.0000000
in kB -0.1944818 -0.1944818 -0.1999370 0.0000000 0.0000000 0.0000000
external PRESSURE = -0.1963002 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
-----------------------------------------------------------------------------------------------
-.185E-15 0.475E-14 0.205E+02 0.727E-18 -.989E-18 -.256E+02 0.160E-28 -.101E-27 0.506E+01 0.219E-15 0.548E-15 -.157E-05
-.193E-15 -.493E-14 -.205E+02 -.270E-18 0.182E-18 0.256E+02 0.101E-27 -.252E-28 -.506E+01 0.508E-15 0.582E-15 0.157E-05
-----------------------------------------------------------------------------------------------
-.377E-15 -.178E-15 0.142E-13 0.456E-18 -.807E-18 0.000E+00 0.117E-27 -.126E-27 0.000E+00 0.727E-15 0.113E-14 0.309E-14
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 4.62517 -0.000000 0.000000 -0.041517
0.00000 0.00000 5.37483 0.000000 -0.000000 0.041517
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -6.7587236579 eV
energy without entropy= -6.7587236579 energy(sigma->0) = -6.75872366
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) : 0.8389284E-04 (-0.4779628E-03)
number of electron 2.0000022 magnetization
augmentation part 0.0409702 magnetization
free energy = -0.675863975070E+01 energy without entropy= -0.675863975070E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) : 0.1761493E-04 (-0.2370883E-05)
number of electron 2.0000022 magnetization
augmentation part 0.0409807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2151
2.2151
free energy = -0.675862213576E+01 energy without entropy= -0.675862213576E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.6779329E-05 (-0.2088737E-05)
number of electron 2.0000022 magnetization
augmentation part 0.0409985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6884
1.2881 2.0887
free energy = -0.675861535644E+01 energy without entropy= -0.675861535644E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.4222304E-06 (-0.5944592E-08)
number of electron 2.0000022 magnetization
augmentation part 0.0409981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9635
1.0148 2.1296 2.7461
free energy = -0.675861577867E+01 energy without entropy= -0.675861577867E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.4140907E-06 (-0.4453998E-08)
number of electron 2.0000022 magnetization
augmentation part 0.0409982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4694
1.0219 2.1200 3.3678 3.3678
free energy = -0.675861619276E+01 energy without entropy= -0.675861619276E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.5342390E-06 (-0.5054531E-08)
number of electron 2.0000022 magnetization
augmentation part 0.0409984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1243
3.9534 2.7034 2.1104 1.0185 0.8359
free energy = -0.675861672700E+01 energy without entropy= -0.675861672700E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.3377019E-07 (-0.3144862E-10)
number of electron 2.0000022 magnetization
augmentation part 0.0409984 magnetization
free energy = -0.675861676077E+01 energy without entropy= -0.675861676077E+01
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.5201
(the norm of the test charge is 1.0001)
1 -41.5608 2 -41.5608
E-fermi : -10.2588 XC(G=0): -0.3676 alpha+bet : -0.0552
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -10.2851 2.00000
2 -0.1573 0.00000
3 0.3706 0.00000
4 0.9576 0.00000
5 0.9576 0.00000
6 1.3557 0.00000
7 1.3949 0.00000
8 1.4011 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
-2.343 -4.038 -0.000 -0.002 -0.000
-4.038 -6.872 -0.000 -0.005 -0.000
-0.000 -0.000 -0.341 0.000 0.000
-0.002 -0.005 0.000 -0.335 -0.000
-0.000 -0.000 0.000 -0.000 -0.341
total augmentation occupancy for first ion, spin component: 1
3.131 -0.500 -0.000 0.374 -0.000
-0.500 0.080 0.000 -0.060 -0.000
-0.000 0.000 0.000 0.000 0.000
0.374 -0.060 0.000 0.045 0.000
-0.000 -0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.00974 0.00974 0.00974
Ewald -2.73242 -2.73242 16.41702 0.00000 -0.00000 -0.00000
Hartree 8.36177 8.36177 10.62600 -0.00000 -0.00000 -0.00000
E(xc) -5.96301 -5.96301 -5.74220 -0.00000 -0.00000 -0.00000
Local -15.49922 -15.49922 -29.11683 -0.00000 -0.00000 -0.00000
n-local -5.37445 -5.37445 -6.31104 -0.00000 0.00000 0.00000
augment 0.26900 0.26900 0.20061 0.00000 0.00000 0.00000
Kinetic 20.80750 20.80750 13.68984 -0.00000 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.1210720 -0.1210720 -0.2268566 0.0000000 0.0000000 -0.0000000
in kB -0.1939788 -0.1939788 -0.3634644 0.0000000 0.0000000 -0.0000000
external PRESSURE = -0.2504740 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
-----------------------------------------------------------------------------------------------
0.603E-16 -.338E-14 0.204E+02 -.209E-17 -.202E-17 -.253E+02 0.000E+00 -.493E-29 0.501E+01 0.190E-15 0.414E-15 -.111E-04
-.106E-15 0.200E-14 -.204E+02 0.255E-17 0.121E-17 0.253E+02 0.789E-30 0.424E-29 -.501E+01 0.349E-15 0.481E-15 0.111E-04
-----------------------------------------------------------------------------------------------
-.457E-16 -.138E-14 -.107E-13 0.456E-18 -.807E-18 0.000E+00 0.789E-30 -.690E-30 0.888E-15 0.539E-15 0.895E-15 0.302E-14
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-0.00000 0.00000 4.62316 -0.000000 -0.000000 0.094057
0.00000 -0.00000 5.37684 0.000000 0.000000 -0.094057
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -6.7586167608 eV
energy without entropy= -6.7586167608 energy(sigma->0) = -6.75861676
d Force =-0.1052315E-03[-0.377E-03, 0.166E-03] d Energy =-0.1068971E-03 0.167E-05
d Force = 0.1019095E+00[ 0.101E+00, 0.102E+00] d Ewald = 0.1019080E+00 0.144E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.000107 1 .order 0.000105 -0.000166 0.000377
(g-gl).g = 0.166E-03 g.g = 0.166E-03 gl.gl = 0.000E+00
g(Force) = 0.166E-03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.30235 (harmonic = 0.30623) maximal distance =0.00060557
next E = -6.758749 (d E = -0.00003)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.1427551E-03 (-0.2322244E-03)
number of electron 2.0000021 magnetization
augmentation part 0.0411671 magnetization
free energy = -0.675875948213E+01 energy without entropy= -0.675875948213E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) : 0.8736347E-05 (-0.1231293E-05)
number of electron 2.0000021 magnetization
augmentation part 0.0411587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1918
2.1918
free energy = -0.675875074578E+01 energy without entropy= -0.675875074578E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) : 0.2918504E-05 (-0.9880696E-06)
number of electron 2.0000021 magnetization
augmentation part 0.0411464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7514
1.4255 2.0774
free energy = -0.675874782728E+01 energy without entropy= -0.675874782728E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.1401038E-06 (-0.3527013E-08)
number of electron 2.0000021 magnetization
augmentation part 0.0411464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9721
1.0395 2.1479 2.7289
free energy = -0.675874796738E+01 energy without entropy= -0.675874796738E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.1059153E-06 (-0.1786926E-08)
number of electron 2.0000021 magnetization
augmentation part 0.0411463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8372
1.0370 2.6322 2.1101 1.5693
free energy = -0.675874807330E+01 energy without entropy= -0.675874807330E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.2429793E-06 (-0.7849437E-09)
number of electron 2.0000021 magnetization
augmentation part 0.0411462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1276
3.8909 2.1041 2.5765 1.0216 1.0446
free energy = -0.675874831628E+01 energy without entropy= -0.675874831628E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.1252147E-06 (-0.2248903E-09)
number of electron 2.0000021 magnetization
augmentation part 0.0411461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5805
5.4729 1.0086 1.0322 3.3053 2.5271 2.1371
free energy = -0.675874844149E+01 energy without entropy= -0.675874844149E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.2617422E-06 (-0.4601333E-09)
number of electron 2.0000021 magnetization
augmentation part 0.0411462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5765
5.9885 3.5854 2.6822 1.0112 1.0342 2.0603 1.6734
free energy = -0.675874870323E+01 energy without entropy= -0.675874870323E+01
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 16
total energy-change (2. order) :-0.6271264E-07 (-0.4877521E-10)
number of electron 2.0000021 magnetization
augmentation part 0.0411462 magnetization
free energy = -0.675874876594E+01 energy without entropy= -0.675874876594E+01
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.5201
(the norm of the test charge is 1.0001)
1 -41.5780 2 -41.5780
E-fermi : -10.2722 XC(G=0): -0.3823 alpha+bet : -0.0552
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -10.2985 2.00000
2 -0.1684 0.00000
3 0.3794 0.00000
4 0.9547 0.00000
5 0.9547 0.00000
6 1.3412 0.00000
7 1.3816 0.00000
8 1.3818 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
-2.344 -4.038 0.000 -0.002 0.000
-4.038 -6.873 0.000 -0.005 0.000
0.000 0.000 -0.341 -0.000 -0.000
-0.002 -0.005 -0.000 -0.335 -0.000
0.000 0.000 -0.000 -0.000 -0.341
total augmentation occupancy for first ion, spin component: 1
3.137 -0.500 0.000 0.377 -0.000
-0.500 0.080 0.000 -0.060 0.000
0.000 0.000 0.000 0.000 0.000
0.377 -0.060 0.000 0.045 0.000
-0.000 0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.00974 0.00974 0.00974
Ewald -2.73235 -2.73235 16.48788 -0.00000 0.00000 -0.00000
Hartree 8.38135 8.38135 10.63753 -0.00000 -0.00000 -0.00000
E(xc) -5.97060 -5.97060 -5.75005 -0.00000 -0.00000 -0.00000
Local -15.53393 -15.53393 -29.13941 0.00000 0.00000 -0.00000
n-local -5.39113 -5.39113 -6.33699 -0.00000 -0.00000 -0.00000
augment 0.27013 0.27013 0.20051 0.00000 0.00000 0.00000
Kinetic 20.84550 20.84550 13.73497 0.00000 -0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.1212995 -0.1212995 -0.1558293 0.0000000 -0.0000000 0.0000000
in kB -0.1943433 -0.1943433 -0.2496661 0.0000000 -0.0000000 0.0000000
external PRESSURE = -0.2127842 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
-----------------------------------------------------------------------------------------------
0.166E-16 0.106E-13 0.204E+02 0.240E-18 -.104E-17 -.255E+02 -.370E-31 0.173E-29 0.505E+01 0.264E-15 0.503E-15 0.505E-05
-.162E-16 -.995E-14 -.204E+02 0.217E-18 0.236E-18 0.255E+02 0.177E-29 0.000E+00 -.505E+01 0.373E-15 0.633E-15 -.505E-05
-----------------------------------------------------------------------------------------------
0.390E-18 0.666E-15 0.142E-13 0.456E-18 -.807E-18 0.000E+00 0.174E-29 0.173E-29 0.000E+00 0.638E-15 0.114E-14 0.299E-14
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-0.00000 0.00000 4.62456 0.000000 -0.000000 -0.000158
0.00000 -0.00000 5.37544 0.000000 0.000000 0.000158
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -6.7587487659 eV
energy without entropy= -6.7587487659 energy(sigma->0) = -6.75874877
d Force = 0.1312068E-03[-0.441E-06, 0.263E-03] d Energy = 0.1320052E-03-0.798E-06
d Force =-0.7098163E-01[-0.712E-01,-0.707E-01] d Ewald =-0.7098114E-01-0.488E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.157 0.001 0.000 0.158
2 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 0.31 0.00 0.00 0.32
total amount of memory used by VASP MPI-rank0 56988. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 124. kBytes
fftplans : 9085. kBytes
grid : 17200. kBytes
one-center: 2. kBytes
wavefun : 577. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6.617
User time (sec): 4.376
System time (sec): 2.241
Elapsed time (sec): 15.635
Maximum memory used (kb): 387320.
Average memory used (kb): N/A
Minor page faults: 96290
Major page faults: 0
Voluntary context switches: 12603