./neb0_image00_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
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 2024.09.19 22:52:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.296 0.755 0.546- 5 1.58 6 1.58 4 1.59 3 1.72
2 0.279 0.431 0.543- 8 1.58 7 1.59 10 1.59 3 1.72
3 0.344 0.590 0.529- 9 1.45 2 1.72 1 1.72
4 0.312 0.834 0.410- 1 1.59
5 0.384 0.830 0.655- 1 1.58
6 0.144 0.752 0.592- 1 1.58
7 0.135 0.449 0.607- 2 1.59
8 0.370 0.340 0.637- 2 1.58
9 0.480 0.585 0.481- 3 1.45
10 0.268 0.358 0.403- 2 1.59
11 0.548 0.310 0.385- 12 1.42
12 0.665 0.340 0.460- 11 1.42
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 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 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)
0.296038660 0.754724140 0.546351670
0.279294120 0.430817720 0.543496220
0.343684040 0.590005480 0.528853320
0.311737630 0.833714940 0.409825050
0.384089680 0.829724940 0.654707830
0.144191150 0.751576070 0.591664370
0.135034060 0.449094140 0.606611680
0.370035750 0.340446260 0.636686300
0.479964220 0.584546390 0.480845160
0.267656250 0.358120480 0.402953460
0.547768570 0.309708320 0.385181460
0.664909590 0.340272900 0.460094220
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
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 1 9
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 14.00 19.00
Ionic Valenz
ZVAL = 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 76.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867
Thomas-Fermi vector in A = 1.775662
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 7
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 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 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.29603866 0.75472414 0.54635167
0.27929412 0.43081772 0.54349622
0.34368404 0.59000548 0.52885332
0.31173763 0.83371494 0.40982505
0.38408968 0.82972494 0.65470783
0.14419115 0.75157607 0.59166437
0.13503406 0.44909414 0.60661168
0.37003575 0.34044626 0.63668630
0.47996422 0.58454639 0.48084516
0.26765625 0.35812048 0.40295346
0.54776857 0.30970832 0.38518146
0.66490959 0.34027290 0.46009422
position of ions in cartesian coordinates (Angst):
2.96038660 7.54724140 5.46351670
2.79294120 4.30817720 5.43496220
3.43684040 5.90005480 5.28853320
3.11737630 8.33714940 4.09825050
3.84089680 8.29724940 6.54707830
1.44191150 7.51576070 5.91664370
1.35034060 4.49094140 6.06611680
3.70035750 3.40446260 6.36686300
4.79964220 5.84546390 4.80845160
2.67656250 3.58120480 4.02953460
5.47768570 3.09708320 3.85181460
6.64909590 3.40272900 4.60094220
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
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 241670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1622. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. 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 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2287
Maximum index for augmentation-charges 4064 (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 : 896
total energy-change (2. order) : 0.8023709E+03 (-0.2578314E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -6965.83975884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32864847
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01198085
eigenvalues EBANDS = -443.31380323
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 802.37088948 eV
energy without entropy = 802.38287033 energy(sigma->0) = 802.37488309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.6946040E+03 (-0.6784424E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -6965.83975884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32864847
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00190090
eigenvalues EBANDS = -1137.93166951
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.76690495 eV
energy without entropy = 107.76500405 energy(sigma->0) = 107.76627132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1678967E+03 (-0.1674141E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -6965.83975884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32864847
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00442143
eigenvalues EBANDS = -1305.83084374
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12974876 eV
energy without entropy = -60.13417019 energy(sigma->0) = -60.13122257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4931419E+01 (-0.4919837E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -6965.83975884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32864847
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.03356281
eigenvalues EBANDS = -1310.79140444
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.06116807 eV
energy without entropy = -65.09473088 energy(sigma->0) = -65.07235567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.5780480E-01 (-0.5770224E-01)
number of electron 76.0000112 magnetization
augmentation part 11.8950771 magnetization
Broyden mixing:
rms(total) = 0.20598E+01 rms(broyden)= 0.20505E+01
rms(prec ) = 0.23412E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -6965.83975884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32864847
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.03366542
eigenvalues EBANDS = -1310.84931184
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.11897287 eV
energy without entropy = -65.15263829 energy(sigma->0) = -65.13019467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5040825E+01 (-0.1751621E+01)
number of electron 76.0000115 magnetization
augmentation part 11.1983875 magnetization
Broyden mixing:
rms(total) = 0.11031E+01 rms(broyden)= 0.11024E+01
rms(prec ) = 0.11662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
1.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7054.31391679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27904733
PAW double counting = 6526.23903814 -6540.39293919
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1221.02739275
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.07814773 eV
energy without entropy = -60.08974420 energy(sigma->0) = -60.08201322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) : 0.3133625E+00 (-0.1047336E+00)
number of electron 76.0000114 magnetization
augmentation part 11.1555389 magnetization
Broyden mixing:
rms(total) = 0.41663E+00 rms(broyden)= 0.41656E+00
rms(prec ) = 0.45054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
1.0611 1.7635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7068.53433905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30058321
PAW double counting = 8052.40305473 -8065.49535360
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1208.57674590
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76478521 eV
energy without entropy = -59.77638154 energy(sigma->0) = -59.76865066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.7811740E-02 (-0.1830301E-01)
number of electron 76.0000113 magnetization
augmentation part 11.1533692 magnetization
Broyden mixing:
rms(total) = 0.13588E+00 rms(broyden)= 0.13585E+00
rms(prec ) = 0.15226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.3237 1.1386 1.1386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7075.73334388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78342721
PAW double counting = 8876.89528295 -8889.35717094
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1202.48318420
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.75697347 eV
energy without entropy = -59.76856980 energy(sigma->0) = -59.76083891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.7121076E-02 (-0.3101636E-02)
number of electron 76.0000114 magnetization
augmentation part 11.1572979 magnetization
Broyden mixing:
rms(total) = 0.37996E-01 rms(broyden)= 0.37904E-01
rms(prec ) = 0.45434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
2.4119 1.4498 1.0266 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7079.91000549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03337745
PAW double counting = 9155.38428234 -9167.58085420
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1198.82891004
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76409455 eV
energy without entropy = -59.77569088 energy(sigma->0) = -59.76795999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1378999E-02 (-0.5704270E-03)
number of electron 76.0000114 magnetization
augmentation part 11.1543704 magnetization
Broyden mixing:
rms(total) = 0.21906E-01 rms(broyden)= 0.21903E-01
rms(prec ) = 0.26950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
2.4166 1.7069 0.9970 0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7081.17161230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08934266
PAW double counting = 9150.79547664 -9162.97570376
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1197.64099217
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76547355 eV
energy without entropy = -59.77706989 energy(sigma->0) = -59.76933899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.1436328E-02 (-0.2397769E-03)
number of electron 76.0000114 magnetization
augmentation part 11.1534776 magnetization
Broyden mixing:
rms(total) = 0.87203E-02 rms(broyden)= 0.87003E-02
rms(prec ) = 0.12752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.3843 2.3843 1.2506 1.0122 0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7081.91237151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10722493
PAW double counting = 9121.95084463 -9134.12510673
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1196.92551659
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76690988 eV
energy without entropy = -59.77850621 energy(sigma->0) = -59.77077532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1473326E-02 (-0.5128001E-04)
number of electron 76.0000114 magnetization
augmentation part 11.1536662 magnetization
Broyden mixing:
rms(total) = 0.28488E-02 rms(broyden)= 0.28437E-02
rms(prec ) = 0.62848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4962
2.5397 2.5397 1.3342 1.1538 0.9760 0.9648 0.9648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7082.56158173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12029822
PAW double counting = 9102.64053611 -9114.81098058
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1196.29467062
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76838320 eV
energy without entropy = -59.77997954 energy(sigma->0) = -59.77224865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.7473865E-03 (-0.8163972E-05)
number of electron 76.0000114 magnetization
augmentation part 11.1533658 magnetization
Broyden mixing:
rms(total) = 0.20394E-02 rms(broyden)= 0.20381E-02
rms(prec ) = 0.45104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.7272 2.3111 1.8268 1.2106 1.0047 1.0047 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7082.92322516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12813266
PAW double counting = 9100.65969032 -9112.82959655
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1195.94214725
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76913059 eV
energy without entropy = -59.78072693 energy(sigma->0) = -59.77299603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.7587213E-03 (-0.5549839E-05)
number of electron 76.0000114 magnetization
augmentation part 11.1532840 magnetization
Broyden mixing:
rms(total) = 0.11333E-02 rms(broyden)= 0.11325E-02
rms(prec ) = 0.28677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
2.9069 2.4316 2.0177 0.9429 0.9429 1.2048 1.1024 1.1024 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7083.24109131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13225652
PAW double counting = 9102.80990312 -9114.97916689
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1195.62980614
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76988931 eV
energy without entropy = -59.78148565 energy(sigma->0) = -59.77375476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.5771333E-03 (-0.5607060E-05)
number of electron 76.0000114 magnetization
augmentation part 11.1533813 magnetization
Broyden mixing:
rms(total) = 0.85991E-03 rms(broyden)= 0.85882E-03
rms(prec ) = 0.16910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6212
3.7627 2.6266 2.2667 1.6122 0.9380 0.9380 1.1285 1.0861 0.9910 0.8622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7083.51752967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13384209
PAW double counting = 9102.82356981 -9114.99223857
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1195.35612550
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77046644 eV
energy without entropy = -59.78206278 energy(sigma->0) = -59.77433189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.2202178E-03 (-0.2288969E-05)
number of electron 76.0000114 magnetization
augmentation part 11.1533797 magnetization
Broyden mixing:
rms(total) = 0.49503E-03 rms(broyden)= 0.49435E-03
rms(prec ) = 0.93787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
4.8437 2.8247 2.4404 1.7414 0.9357 0.9357 1.1596 1.1596 1.1247 0.9647
0.7856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7083.66979545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13457449
PAW double counting = 9104.08806417 -9116.25667726
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1195.20486801
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77068666 eV
energy without entropy = -59.78228300 energy(sigma->0) = -59.77455211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.1206094E-03 (-0.7409130E-06)
number of electron 76.0000114 magnetization
augmentation part 11.1533178 magnetization
Broyden mixing:
rms(total) = 0.35622E-03 rms(broyden)= 0.35597E-03
rms(prec ) = 0.57374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
5.5795 2.7019 2.3396 2.3396 1.3183 1.3183 0.9362 0.9362 1.0801 1.0801
0.9798 0.7854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7083.71985266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13497969
PAW double counting = 9104.92702248 -9117.09594395
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1195.15502822
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77080727 eV
energy without entropy = -59.78240361 energy(sigma->0) = -59.77467272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.7726206E-04 (-0.4038972E-06)
number of electron 76.0000114 magnetization
augmentation part 11.1533048 magnetization
Broyden mixing:
rms(total) = 0.18763E-03 rms(broyden)= 0.18757E-03
rms(prec ) = 0.31554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8635
6.4054 3.0180 2.4388 2.4388 1.6680 0.9391 0.9391 1.2038 1.2038 1.1650
1.0254 0.9889 0.7906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7083.73544123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13489656
PAW double counting = 9103.93682543 -9116.10586431
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1195.13931638
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77088453 eV
energy without entropy = -59.78248087 energy(sigma->0) = -59.77474998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.3618077E-04 (-0.2153002E-06)
number of electron 76.0000114 magnetization
augmentation part 11.1533270 magnetization
Broyden mixing:
rms(total) = 0.83676E-04 rms(broyden)= 0.83578E-04
rms(prec ) = 0.14161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
7.1420 3.6067 2.6185 2.4336 1.9535 0.9395 0.9395 1.2234 1.2234 1.1052
1.1052 0.9978 0.9246 0.8078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7083.73469020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13456405
PAW double counting = 9103.94555147 -9116.11440735
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1195.13995409
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77092071 eV
energy without entropy = -59.78251705 energy(sigma->0) = -59.77478616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.1215373E-04 (-0.7120751E-07)
number of electron 76.0000114 magnetization
augmentation part 11.1533234 magnetization
Broyden mixing:
rms(total) = 0.59517E-04 rms(broyden)= 0.59472E-04
rms(prec ) = 0.90721E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
7.4987 3.9170 2.7471 2.4448 1.6945 1.4527 1.4527 0.9384 0.9384 1.2202
1.2202 1.1339 0.9714 0.9714 0.8034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7083.73623007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13457511
PAW double counting = 9103.96560436 -9116.13446366
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1195.13843400
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77093287 eV
energy without entropy = -59.78252921 energy(sigma->0) = -59.77479831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 491
total energy-change (2. order) :-0.5884340E-05 (-0.3965972E-07)
number of electron 76.0000114 magnetization
augmentation part 11.1533234 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1463.39391527
-Hartree energ DENC = -7083.73764898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13462227
PAW double counting = 9103.95715919 -9116.12602046
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1195.13706617
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77093875 eV
energy without entropy = -59.78253509 energy(sigma->0) = -59.77480420
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.7160 2 -95.7292 3 -75.1462 4 -85.6996 5 -85.6910
6 -85.8544 7 -85.8540 8 -85.7099 9 -86.2014 10 -85.7168
11 -87.1566 12 -87.1115
E-fermi : -6.4546 XC(G=0): -2.2312 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9276 2.00000
2 -30.6312 2.00000
3 -30.3976 2.00000
4 -30.3429 2.00000
5 -29.7868 2.00000
6 -29.7607 2.00000
7 -29.6639 2.00000
8 -29.6430 2.00000
9 -26.7938 2.00000
10 -20.7014 2.00000
11 -14.7594 2.00000
12 -14.4369 2.00000
13 -13.9438 2.00000
14 -12.9813 2.00000
15 -12.6226 2.00000
16 -12.1482 2.00000
17 -12.0584 2.00000
18 -12.0326 2.00000
19 -11.9855 2.00000
20 -11.7783 2.00000
21 -11.7527 2.00000
22 -10.9488 2.00000
23 -10.7766 2.00000
24 -10.6605 2.00000
25 -10.6539 2.00000
26 -10.6326 2.00000
27 -10.6143 2.00000
28 -10.5103 2.00000
29 -10.2165 2.00000
30 -9.9956 2.00000
31 -9.9525 2.00000
32 -9.8719 2.00000
33 -9.6140 2.00000
34 -9.5876 2.00000
35 -8.7842 2.00000
36 -8.4750 2.00000
37 -8.4657 2.00000
38 -6.6221 1.99807
39 -5.1365 -0.00000
40 -2.4316 -0.00000
41 -0.6680 0.00000
42 0.7428 0.00000
43 1.0376 0.00000
44 1.3324 0.00000
45 1.4146 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.9287 2.00000
2 -30.6324 2.00000
3 -30.3987 2.00000
4 -30.3444 2.00000
5 -29.7879 2.00000
6 -29.7623 2.00000
7 -29.6653 2.00000
8 -29.6443 2.00000
9 -26.7956 2.00000
10 -20.7018 2.00000
11 -14.7598 2.00000
12 -14.4382 2.00000
13 -13.9447 2.00000
14 -12.9823 2.00000
15 -12.6234 2.00000
16 -12.1490 2.00000
17 -12.0599 2.00000
18 -12.0337 2.00000
19 -11.9864 2.00000
20 -11.7790 2.00000
21 -11.7541 2.00000
22 -10.9501 2.00000
23 -10.7779 2.00000
24 -10.6619 2.00000
25 -10.6552 2.00000
26 -10.6337 2.00000
27 -10.6155 2.00000
28 -10.5117 2.00000
29 -10.2179 2.00000
30 -9.9970 2.00000
31 -9.9542 2.00000
32 -9.8733 2.00000
33 -9.6157 2.00000
34 -9.5892 2.00000
35 -8.7864 2.00000
36 -8.4772 2.00000
37 -8.4683 2.00000
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--------------------------------------------------------------------------------------------------------
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
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27.701 38.665 0.008 0.001 -0.001 0.015 0.001 -0.002
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total augmentation occupancy for first ion, spin component: 1
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0.179 -0.121 -0.204 -0.003 -2.116 0.091 0.001 0.757
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald 1065.94936 1772.31485 -1374.87526 -208.78813 251.13209 -327.16661
Hartree 2736.39438 3665.34181 682.00020 -203.15353 199.72563 -307.80811
E(xc) -407.48730 -408.38853 -408.27174 0.03256 0.07210 -0.06688
Local -4839.72457 -6567.32371 -412.40226 421.51720 -442.25009 647.71714
n-local -299.39502 -308.36306 -310.60598 1.97818 1.50444 2.26952
augment 142.61949 157.44462 152.08229 -1.94821 -1.53081 -3.77482
Kinetic 1571.26583 1657.23413 1640.60023 -9.53592 -8.47001 -10.94974
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2991974 -11.6612410 -11.3938851 0.1021425 0.1833631 0.2205001
in kB -16.5011406 -18.6833759 -18.2550243 0.1636503 0.2937802 0.3532802
external PRESSURE = -17.8131803 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
-----------------------------------------------------------------------------------------------
0.163E+02 -.486E+02 -.105E+02 -.163E+02 0.470E+02 0.104E+02 0.545E-02 0.157E+01 0.866E-01 -.911E-04 0.347E-05 -.275E-04
0.488E+02 0.247E+02 -.217E+02 -.487E+02 -.231E+02 0.218E+02 -.129E+00 -.160E+01 -.171E+00 -.890E-04 0.613E-05 -.425E-04
0.697E+02 -.351E+02 -.380E+02 -.825E+02 0.356E+02 0.436E+02 0.128E+02 -.514E+00 -.561E+01 -.764E-05 0.651E-04 0.568E-05
0.628E+01 -.223E+03 0.328E+03 -.125E+01 0.248E+03 -.371E+03 -.503E+01 -.248E+02 0.430E+02 0.312E-04 0.168E-04 0.741E-04
-.178E+03 -.212E+03 -.293E+03 0.206E+03 0.236E+03 0.327E+03 -.278E+02 -.236E+02 -.341E+02 -.788E-06 -.123E-03 -.265E-03
0.366E+03 -.120E+03 -.122E+03 -.414E+03 0.120E+03 0.136E+03 0.480E+02 0.647E+00 -.144E+02 0.882E-04 -.185E-03 -.672E-04
0.362E+03 0.658E+02 -.178E+03 -.408E+03 -.604E+02 0.198E+03 0.455E+02 -.544E+01 -.199E+02 -.158E-04 0.239E-03 0.138E-04
-.110E+03 0.236E+03 -.320E+03 0.139E+03 -.265E+03 0.350E+03 -.288E+02 0.285E+02 -.294E+02 0.125E-04 0.979E-04 -.156E-03
-.384E+03 -.946E+02 0.127E+03 0.426E+03 0.927E+02 -.141E+03 -.419E+02 0.190E+01 0.146E+02 0.237E-04 0.594E-04 0.604E-04
0.159E+03 0.192E+03 0.337E+03 -.163E+03 -.215E+03 -.381E+03 0.368E+01 0.226E+02 0.439E+02 0.744E-04 -.249E-04 -.138E-03
0.438E+02 0.191E+03 0.300E+03 -.735E+02 -.200E+03 -.320E+03 0.298E+02 0.828E+01 0.198E+02 -.124E-03 -.377E-05 -.155E-03
-.405E+03 0.238E+02 -.107E+03 0.436E+03 -.160E+02 0.127E+03 -.304E+02 -.789E+01 -.195E+02 -.448E-03 0.120E-03 -.325E-03
-----------------------------------------------------------------------------------------------
-.573E+01 0.287E+00 0.171E+01 -.114E-12 0.142E-13 0.568E-13 0.574E+01 -.306E+00 -.171E+01 -.546E-03 0.272E-03 -.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.96039 7.54724 5.46352 0.013142 -0.022635 -0.008754
2.79294 4.30818 5.43496 0.005758 0.038970 -0.002315
3.43684 5.90005 5.28853 -0.025295 0.012312 0.014089
3.11738 8.33715 4.09825 -0.007733 -0.003803 0.024645
3.84090 8.29725 6.54708 -0.013776 -0.007631 -0.014943
1.44191 7.51576 5.91664 0.016447 0.020906 -0.003470
1.35034 4.49094 6.06612 0.004377 -0.027907 -0.011321
3.70036 3.40446 6.36686 -0.030577 0.009981 0.014116
4.79964 5.84546 4.80845 -0.017564 0.022251 0.003817
2.67656 3.58120 4.02953 -0.015696 -0.004106 0.016688
5.47769 3.09708 3.85181 0.042743 -0.023037 -0.024682
6.64910 3.40273 4.60094 0.028174 -0.015300 -0.007871
-----------------------------------------------------------------------------------
total drift: 0.007232 -0.019224 -0.003297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.7709387507 eV
energy without entropy= -59.7825350910 energy(sigma->0) = -59.77480420
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.625 0.957 0.511 2.093
2 0.625 0.957 0.510 2.092
3 0.977 2.101 0.020 3.098
4 1.475 3.748 0.006 5.229
5 1.475 3.748 0.006 5.229
6 1.475 3.748 0.006 5.229
7 1.475 3.748 0.006 5.229
8 1.475 3.749 0.006 5.230
9 1.492 3.638 0.010 5.140
10 1.475 3.749 0.006 5.230
11 1.509 3.539 0.010 5.059
12 1.509 3.538 0.010 5.058
--------------------------------------------------
tot 15.59 37.22 1.11 53.92
total amount of memory used by VASP MPI-rank0 241670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1622. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 31.468
User time (sec): 29.978
System time (sec): 1.490
Elapsed time (sec): 31.607
Maximum memory used (kb): 908784.
Average memory used (kb): N/A
Minor page faults: 173597
Major page faults: 0
Voluntary context switches: 914