./neb0_image01_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 2024.09.20 04:36:40
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 0.300 0.751 0.544- 5 1.59 6 1.59 4 1.59 3 1.73
2 0.285 0.430 0.540- 8 1.58 7 1.59 10 1.59 3 1.72
3 0.354 0.587 0.531- 9 1.44 2 1.72 1 1.73
4 0.316 0.830 0.407- 1 1.59
5 0.384 0.830 0.653- 1 1.59
6 0.147 0.744 0.584- 1 1.59
7 0.146 0.452 0.614- 2 1.59
8 0.376 0.330 0.622- 2 1.58
9 0.493 0.589 0.495- 3 1.44
10 0.257 0.364 0.398- 2 1.59
11 0.533 0.336 0.380- 12 1.42
12 0.634 0.329 0.480- 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)
0.300061250 0.751108580 0.543532740
0.284588030 0.429769660 0.539912650
0.353610190 0.587461630 0.531334870
0.316445750 0.829722520 0.406672000
0.383509190 0.830109950 0.652752830
0.146858900 0.744335000 0.583882790
0.146268220 0.452027120 0.614072860
0.376347130 0.330127620 0.621794700
0.493253600 0.588892830 0.495134700
0.256622760 0.363963040 0.398233020
0.533320770 0.336410120 0.379593790
0.633517980 0.328823700 0.480353730
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)
0.30006125 0.75110858 0.54353274
0.28458803 0.42976966 0.53991265
0.35361019 0.58746163 0.53133487
0.31644575 0.82972252 0.40667200
0.38350919 0.83010995 0.65275283
0.14685890 0.74433500 0.58388279
0.14626822 0.45202712 0.61407286
0.37634713 0.33012762 0.62179470
0.49325360 0.58889283 0.49513470
0.25662276 0.36396304 0.39823302
0.53332077 0.33641012 0.37959379
0.63351798 0.32882370 0.48035373
position of ions in cartesian coordinates (Angst):
3.00061250 7.51108580 5.43532740
2.84588030 4.29769660 5.39912650
3.53610190 5.87461630 5.31334870
3.16445750 8.29722520 4.06672000
3.83509190 8.30109950 6.52752830
1.46858900 7.44335000 5.83882790
1.46268220 4.52027120 6.14072860
3.76347130 3.30127620 6.21794700
4.93253600 5.88892830 4.95134700
2.56622760 3.63963040 3.98233020
5.33320770 3.36410120 3.79593790
6.33517980 3.28823700 4.80353730
--------------------------------------------------------------------------------------------------------
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 241671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1623. 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 2295
Maximum index for augmentation-charges 4071 (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) : 0.8028224E+03 (-0.2579023E+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 = 1597.05770735
-Hartree energ DENC = -7099.34986788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39332269
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00970892
eigenvalues EBANDS = -443.10237552
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 802.82236422 eV
energy without entropy = 802.81265530 energy(sigma->0) = 802.81912791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6956931E+03 (-0.6797226E+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 = 1597.05770735
-Hartree energ DENC = -7099.34986788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39332269
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00222818
eigenvalues EBANDS = -1138.78355437
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.12924827 eV
energy without entropy = 107.13147644 energy(sigma->0) = 107.12999099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1670071E+03 (-0.1661127E+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 = 1597.05770735
-Hartree energ DENC = -7099.34986788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39332269
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00521515
eigenvalues EBANDS = -1305.79806255
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.87781658 eV
energy without entropy = -59.88303173 energy(sigma->0) = -59.87955496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5143458E+01 (-0.5125326E+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 = 1597.05770735
-Hartree energ DENC = -7099.34986788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39332269
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02622498
eigenvalues EBANDS = -1310.96253038
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.02127459 eV
energy without entropy = -65.04749957 energy(sigma->0) = -65.03001625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.6080539E-01 (-0.6069273E-01)
number of electron 75.9999833 magnetization
augmentation part 11.8913315 magnetization
Broyden mixing:
rms(total) = 0.20600E+01 rms(broyden)= 0.20507E+01
rms(prec ) = 0.23433E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7099.34986788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.39332269
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02624705
eigenvalues EBANDS = -1311.02335784
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.08207998 eV
energy without entropy = -65.10832702 energy(sigma->0) = -65.09082899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5081453E+01 (-0.1761236E+01)
number of electron 75.9999843 magnetization
augmentation part 11.2005455 magnetization
Broyden mixing:
rms(total) = 0.10986E+01 rms(broyden)= 0.10979E+01
rms(prec ) = 0.11607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3576
1.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7187.34872604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31205816
PAW double counting = 6523.89893724 -6538.03688374
entropy T*S EENTRO = 0.01159663
eigenvalues EBANDS = -1221.62781995
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.00062657 eV
energy without entropy = -60.01222320 energy(sigma->0) = -60.00449212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.2895946E+00 (-0.1081763E+00)
number of electron 75.9999843 magnetization
augmentation part 11.1552803 magnetization
Broyden mixing:
rms(total) = 0.41732E+00 rms(broyden)= 0.41725E+00
rms(prec ) = 0.45114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
1.0724 1.7548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7201.85045155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35211527
PAW double counting = 8047.55869758 -8060.64976778
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1208.92343309
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71103201 eV
energy without entropy = -59.72262842 energy(sigma->0) = -59.71489748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1120486E-01 (-0.1595050E-01)
number of electron 75.9999843 magnetization
augmentation part 11.1563249 magnetization
Broyden mixing:
rms(total) = 0.13200E+00 rms(broyden)= 0.13198E+00
rms(prec ) = 0.14806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.3345 1.1332 1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7208.89610424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82301423
PAW double counting = 8860.50470388 -8872.96833565
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1202.96491293
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69982715 eV
energy without entropy = -59.71142357 energy(sigma->0) = -59.70369263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.8431559E-02 (-0.2389253E-02)
number of electron 75.9999843 magnetization
augmentation part 11.1571385 magnetization
Broyden mixing:
rms(total) = 0.35292E-01 rms(broyden)= 0.35212E-01
rms(prec ) = 0.42050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
2.4035 1.4451 1.0189 0.8528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7213.41182613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09493613
PAW double counting = 9150.17328964 -9162.37764805
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1198.98881787
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70825871 eV
energy without entropy = -59.71985514 energy(sigma->0) = -59.71212419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1652785E-02 (-0.4751497E-03)
number of electron 75.9999843 magnetization
augmentation part 11.1550691 magnetization
Broyden mixing:
rms(total) = 0.19860E-01 rms(broyden)= 0.19857E-01
rms(prec ) = 0.24605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
2.4145 1.7900 1.0131 1.0131 0.9923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7214.57085913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14200668
PAW double counting = 9139.61726172 -9151.80399808
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1197.89613027
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70991150 eV
energy without entropy = -59.72150793 energy(sigma->0) = -59.71377697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1731913E-02 (-0.1782554E-03)
number of electron 75.9999843 magnetization
augmentation part 11.1549610 magnetization
Broyden mixing:
rms(total) = 0.74028E-02 rms(broyden)= 0.73866E-02
rms(prec ) = 0.11601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
2.3268 2.3268 1.1776 1.0218 1.0093 1.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7215.34351523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15897588
PAW double counting = 9110.95196035 -9123.13084258
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1197.15002940
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71164341 eV
energy without entropy = -59.72323984 energy(sigma->0) = -59.71550889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1342744E-02 (-0.3561267E-04)
number of electron 75.9999843 magnetization
augmentation part 11.1549240 magnetization
Broyden mixing:
rms(total) = 0.27865E-02 rms(broyden)= 0.27815E-02
rms(prec ) = 0.63277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.8414 2.4598 1.4802 1.1234 0.9986 0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7215.92741531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17169795
PAW double counting = 9097.95827576 -9110.13543803
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1196.58191409
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71298615 eV
energy without entropy = -59.72458259 energy(sigma->0) = -59.71685163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1183263E-02 (-0.1276225E-04)
number of electron 75.9999843 magnetization
augmentation part 11.1546899 magnetization
Broyden mixing:
rms(total) = 0.22217E-02 rms(broyden)= 0.22210E-02
rms(prec ) = 0.41274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
2.7263 2.3490 1.8845 1.1400 1.0227 1.0227 0.9759 0.9759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7216.45772401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18138881
PAW double counting = 9091.73132671 -9103.90786073
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1196.06310777
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71416942 eV
energy without entropy = -59.72576585 energy(sigma->0) = -59.71803490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.6679545E-03 (-0.4881440E-05)
number of electron 75.9999843 magnetization
augmentation part 11.1546013 magnetization
Broyden mixing:
rms(total) = 0.94810E-03 rms(broyden)= 0.94761E-03
rms(prec ) = 0.25864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5718
3.0894 2.4205 2.2451 1.3512 0.9676 0.9676 1.0860 1.0860 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7216.70322035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18384142
PAW double counting = 9096.40021045 -9108.57604992
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.82142654
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71483737 eV
energy without entropy = -59.72643381 energy(sigma->0) = -59.71870285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.5609449E-03 (-0.5418069E-05)
number of electron 75.9999843 magnetization
augmentation part 11.1546801 magnetization
Broyden mixing:
rms(total) = 0.64805E-03 rms(broyden)= 0.64690E-03
rms(prec ) = 0.13533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
3.8984 2.6050 2.2643 1.7415 0.9626 0.9626 1.0848 1.0848 1.0339 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7217.01248249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18577539
PAW double counting = 9096.83887248 -9109.01393910
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.51543218
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71539832 eV
energy without entropy = -59.72699475 energy(sigma->0) = -59.71926380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1509567E-03 (-0.1255001E-05)
number of electron 75.9999843 magnetization
augmentation part 11.1546730 magnetization
Broyden mixing:
rms(total) = 0.36742E-03 rms(broyden)= 0.36704E-03
rms(prec ) = 0.81979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7557
5.0202 2.8705 2.4304 1.8548 0.9616 0.9616 1.1781 1.1781 1.1060 0.9544
0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7217.12253770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18621631
PAW double counting = 9097.03020241 -9109.20546046
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.40577741
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71554927 eV
energy without entropy = -59.72714571 energy(sigma->0) = -59.71941475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1066498E-03 (-0.7813572E-06)
number of electron 75.9999843 magnetization
augmentation part 11.1546342 magnetization
Broyden mixing:
rms(total) = 0.30700E-03 rms(broyden)= 0.30684E-03
rms(prec ) = 0.52580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7665
5.5846 2.7710 2.4006 1.9877 1.3329 1.3329 0.9610 0.9610 1.0186 1.0186
0.9903 0.8385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7217.17618673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18649568
PAW double counting = 9097.65933689 -9109.83481956
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.35228979
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71565592 eV
energy without entropy = -59.72725236 energy(sigma->0) = -59.71952140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.6293501E-04 (-0.2853337E-06)
number of electron 75.9999843 magnetization
augmentation part 11.1546316 magnetization
Broyden mixing:
rms(total) = 0.10406E-03 rms(broyden)= 0.10401E-03
rms(prec ) = 0.27537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9517
6.8437 3.4867 2.6799 2.4556 1.7462 0.9608 0.9608 1.1928 1.1928 1.0584
0.9994 0.9994 0.7951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7217.19132808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18649336
PAW double counting = 9096.91079045 -9109.08633864
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.33714353
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71571886 eV
energy without entropy = -59.72731530 energy(sigma->0) = -59.71958434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 563
total energy-change (2. order) :-0.4341150E-04 (-0.2958777E-06)
number of electron 75.9999843 magnetization
augmentation part 11.1546372 magnetization
Broyden mixing:
rms(total) = 0.11658E-03 rms(broyden)= 0.11654E-03
rms(prec ) = 0.15698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9131
6.9190 3.5110 2.5876 2.2672 1.9776 1.3089 1.3089 0.9629 0.9629 1.1069
1.1069 1.0350 0.9271 0.8019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7217.20020676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18632079
PAW double counting = 9096.69857577 -9108.87406816
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.32819148
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71576227 eV
energy without entropy = -59.72735871 energy(sigma->0) = -59.71962775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1115176E-04 (-0.7177770E-07)
number of electron 75.9999843 magnetization
augmentation part 11.1546290 magnetization
Broyden mixing:
rms(total) = 0.60815E-04 rms(broyden)= 0.60748E-04
rms(prec ) = 0.91194E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9966
7.5787 4.1084 2.5748 2.5224 2.5224 1.6012 0.9606 0.9606 1.2030 1.2030
1.0898 1.0898 0.9173 0.8082 0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7217.20244175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18637846
PAW double counting = 9097.03844132 -9109.21387501
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.32608402
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71577342 eV
energy without entropy = -59.72736986 energy(sigma->0) = -59.71963890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.6597791E-05 (-0.5277630E-07)
number of electron 75.9999843 magnetization
augmentation part 11.1546290 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1597.05770735
-Hartree energ DENC = -7217.20325454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18634272
PAW double counting = 9097.01962653 -9109.19501748
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.32528483
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71578002 eV
energy without entropy = -59.72737646 energy(sigma->0) = -59.71964550
--------------------------------------------------------------------------------------------------------
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 -95.6989 2 -95.7136 3 -75.1539 4 -85.6684 5 -85.6696
6 -85.8203 7 -85.7897 8 -85.7161 9 -86.1935 10 -85.6959
11 -87.2782 12 -87.1873
E-fermi : -6.4494 XC(G=0): -2.2119 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0401 2.00000
2 -30.6264 2.00000
3 -30.3735 2.00000
4 -30.3268 2.00000
5 -29.7572 2.00000
6 -29.7211 2.00000
7 -29.6572 2.00000
8 -29.6120 2.00000
9 -26.8920 2.00000
10 -20.7049 2.00000
11 -14.7192 2.00000
12 -14.5390 2.00000
13 -13.9608 2.00000
14 -12.9923 2.00000
15 -12.6117 2.00000
16 -12.1614 2.00000
17 -12.0704 2.00000
18 -12.0120 2.00000
19 -11.9678 2.00000
20 -11.8680 2.00000
21 -11.8209 2.00000
22 -10.9335 2.00000
23 -10.7589 2.00000
24 -10.6484 2.00000
25 -10.6353 2.00000
26 -10.5997 2.00000
27 -10.5754 2.00000
28 -10.4808 2.00000
29 -10.1849 2.00000
30 -9.9744 2.00000
31 -9.8929 2.00000
32 -9.8614 2.00000
33 -9.5905 2.00000
34 -9.5586 2.00000
35 -8.7527 2.00000
36 -8.5761 2.00000
37 -8.5502 2.00000
38 -6.6173 1.99890
39 -5.2218 -0.00000
40 -2.4042 -0.00000
41 -0.6463 0.00000
42 0.7965 0.00000
43 1.0389 0.00000
44 1.3417 0.00000
45 1.4401 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0419 2.00000
2 -30.6279 2.00000
3 -30.3746 2.00000
4 -30.3281 2.00000
5 -29.7585 2.00000
6 -29.7225 2.00000
7 -29.6586 2.00000
8 -29.6132 2.00000
9 -26.8932 2.00000
10 -20.7053 2.00000
11 -14.7195 2.00000
12 -14.5398 2.00000
13 -13.9618 2.00000
14 -12.9933 2.00000
15 -12.6127 2.00000
16 -12.1623 2.00000
17 -12.0717 2.00000
18 -12.0130 2.00000
19 -11.9687 2.00000
20 -11.8694 2.00000
21 -11.8228 2.00000
22 -10.9348 2.00000
23 -10.7602 2.00000
24 -10.6503 2.00000
25 -10.6369 2.00000
26 -10.6008 2.00000
27 -10.5764 2.00000
28 -10.4818 2.00000
29 -10.1866 2.00000
30 -9.9756 2.00000
31 -9.8943 2.00000
32 -9.8630 2.00000
33 -9.5921 2.00000
34 -9.5601 2.00000
35 -8.7547 2.00000
36 -8.5776 2.00000
37 -8.5518 2.00000
38 -6.6186 2.00181
39 -5.2265 -0.00000
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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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27.697 38.660 0.008 0.000 -0.001 0.015 0.000 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 993.82438 1857.08369 -1253.85526 -317.75651 190.18667 -275.36547
Hartree 2691.85328 3753.01280 772.33677 -266.08690 167.36395 -281.70936
E(xc) -407.55234 -408.43958 -408.25162 -0.04155 0.01020 -0.00297
Local -4733.12608 -6741.94684 -611.38292 580.39300 -359.48363 578.28773
n-local -301.00915 -308.76122 -308.71157 -0.14378 -0.20775 3.84184
augment 144.72954 157.89686 149.53996 0.54484 0.45993 -5.07040
Kinetic 1581.03428 1659.42328 1629.23066 2.77925 1.81672 -19.79584
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1674506 -11.6523685 -11.0153426 -0.3116368 0.1460927 0.1855175
in kB -16.2900589 -18.6691607 -17.6485322 -0.4992975 0.2340664 0.2972319
external PRESSURE = -17.5359173 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
-----------------------------------------------------------------------------------------------
0.178E+02 -.516E+02 -.815E+01 -.178E+02 0.501E+02 0.815E+01 0.138E-01 0.155E+01 0.886E-02 0.410E-04 0.987E-04 0.667E-04
0.506E+02 0.236E+02 -.188E+02 -.507E+02 -.221E+02 0.193E+02 0.499E-01 -.149E+01 -.474E+00 -.309E-04 0.647E-04 0.820E-04
0.664E+02 -.327E+02 -.364E+02 -.792E+02 0.327E+02 0.420E+02 0.127E+02 0.201E+00 -.560E+01 0.356E-03 0.370E-04 -.518E-04
0.423E+01 -.224E+03 0.333E+03 0.954E+00 0.248E+03 -.376E+03 -.517E+01 -.247E+02 0.429E+02 0.126E-03 0.115E-03 -.118E-03
-.164E+03 -.224E+03 -.295E+03 0.190E+03 0.249E+03 0.330E+03 -.264E+02 -.248E+02 -.344E+02 0.253E-03 0.456E-04 0.121E-03
0.374E+03 -.122E+03 -.107E+03 -.423E+03 0.120E+03 0.120E+03 0.483E+02 0.183E+01 -.129E+02 -.294E-03 -.322E-04 0.873E-04
0.360E+03 0.665E+02 -.209E+03 -.403E+03 -.599E+02 0.232E+03 0.435E+02 -.670E+01 -.235E+02 -.383E-03 0.175E-04 0.235E-03
-.885E+02 0.261E+03 -.308E+03 0.118E+03 -.292E+03 0.334E+03 -.291E+02 0.316E+02 -.259E+02 0.119E-03 0.761E-04 -.152E-03
-.404E+03 -.118E+03 0.801E+02 0.448E+03 0.118E+03 -.909E+02 -.434E+02 0.173E+00 0.108E+02 0.705E-03 0.194E-04 -.646E-04
0.196E+03 0.179E+03 0.345E+03 -.204E+03 -.199E+03 -.389E+03 0.880E+01 0.206E+02 0.441E+02 0.114E-03 -.141E-04 -.629E-04
-.856E+01 0.119E+03 0.391E+03 -.163E+02 -.118E+03 -.418E+03 0.249E+02 -.128E+01 0.269E+02 0.877E-04 -.235E-05 -.352E-04
-.411E+03 0.124E+03 -.162E+03 0.438E+03 -.127E+03 0.188E+03 -.261E+02 0.207E+01 -.264E+02 -.765E-05 0.221E-03 -.204E-04
-----------------------------------------------------------------------------------------------
-.835E+01 0.957E+00 0.450E+01 0.000E+00 0.568E-13 0.853E-13 0.836E+01 -.949E+00 -.448E+01 0.109E-02 0.647E-03 0.865E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.00061 7.51109 5.43533 0.003809 0.012428 0.013037
2.84588 4.29770 5.39913 -0.018823 -0.046246 0.056253
3.53610 5.87462 5.31335 -0.019771 0.181571 0.033284
3.16446 8.29723 4.06672 0.009959 -0.055101 0.039360
3.83509 8.30110 6.52753 -0.040657 -0.024370 -0.019770
1.46859 7.44335 5.83883 0.049288 0.031793 -0.015883
1.46268 4.52027 6.14073 -0.054051 -0.037720 -0.018385
3.76347 3.30128 6.21795 -0.006283 0.044342 0.028494
4.93254 5.88893 4.95135 -0.056884 -0.041150 -0.008640
2.56623 3.63963 3.98233 -0.016314 0.028773 -0.012409
5.33321 3.36410 3.79594 0.073456 -0.066546 -0.065391
6.33518 3.28824 4.80354 0.076270 -0.027773 -0.029950
-----------------------------------------------------------------------------------
total drift: 0.012417 0.008324 0.016256
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.7157800186 eV
energy without entropy= -59.7273764581 energy(sigma->0) = -59.71964550
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.955 0.508 2.089
2 0.625 0.957 0.510 2.093
3 0.976 2.102 0.020 3.097
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 3.749 0.006 5.230
8 1.475 3.750 0.006 5.231
9 1.492 3.639 0.010 5.141
10 1.475 3.749 0.006 5.230
11 1.509 3.541 0.011 5.061
12 1.510 3.537 0.010 5.057
--------------------------------------------------
tot 15.59 37.22 1.11 53.92
total amount of memory used by VASP MPI-rank0 241671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1623. 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): 177.115
User time (sec): 176.219
System time (sec): 0.896
Elapsed time (sec): 177.482
Maximum memory used (kb): 908520.
Average memory used (kb): N/A
Minor page faults: 169813
Major page faults: 0
Voluntary context switches: 5276