./iterations/neb0_image02_iter98_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 04:33:10
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 0.304 0.746 0.539- 5 1.59 6 1.59 4 1.59 3 1.74
2 0.294 0.428 0.538- 8 1.59 7 1.59 10 1.59 3 1.73
3 0.367 0.584 0.529- 9 1.44 2 1.73 1 1.74
4 0.320 0.825 0.402- 1 1.59
5 0.382 0.827 0.651- 1 1.59
6 0.149 0.737 0.575- 1 1.59
7 0.157 0.464 0.610- 2 1.59
8 0.370 0.321 0.626- 2 1.59
9 0.509 0.596 0.508- 3 1.44
10 0.256 0.362 0.398- 2 1.59
11 0.500 0.354 0.397- 12 1.43
12 0.617 0.329 0.474- 11 1.43
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)
0.303751490 0.746025550 0.539200200
0.293791580 0.427761780 0.537965910
0.366802730 0.584477160 0.529452490
0.319709160 0.825470670 0.402421030
0.382011080 0.826999910 0.650933340
0.149358410 0.736521250 0.574599340
0.157342460 0.464086210 0.609991620
0.370326150 0.320737270 0.626346760
0.508545930 0.595993230 0.507860690
0.255789490 0.361715420 0.398245680
0.499698630 0.353623770 0.396608930
0.617276630 0.329339560 0.473644740
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)
0.30375149 0.74602555 0.53920020
0.29379158 0.42776178 0.53796591
0.36680273 0.58447716 0.52945249
0.31970916 0.82547067 0.40242103
0.38201108 0.82699991 0.65093334
0.14935841 0.73652125 0.57459934
0.15734246 0.46408621 0.60999162
0.37032615 0.32073727 0.62634676
0.50854593 0.59599323 0.50786069
0.25578949 0.36171542 0.39824568
0.49969863 0.35362377 0.39660893
0.61727663 0.32933956 0.47364474
position of ions in cartesian coordinates (Angst):
3.03751490 7.46025550 5.39200200
2.93791580 4.27761780 5.37965910
3.66802730 5.84477160 5.29452490
3.19709160 8.25470670 4.02421030
3.82011080 8.26999910 6.50933340
1.49358410 7.36521250 5.74599340
1.57342460 4.64086210 6.09991620
3.70326150 3.20737270 6.26346760
5.08545930 5.95993230 5.07860690
2.55789490 3.61715420 3.98245680
4.99698630 3.53623770 3.96608930
6.17276630 3.29339560 4.73644740
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2282
Maximum index for augmentation-charges 4057 (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) : 0.8042024E+03 (-0.2579233E+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 = 1773.65138210
-Hartree energ DENC = -7276.02436233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53954557
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00246990
eigenvalues EBANDS = -441.77559402
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.20237008 eV
energy without entropy = 804.20483998 energy(sigma->0) = 804.20319338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.6978871E+03 (-0.6805363E+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 = 1773.65138210
-Hartree energ DENC = -7276.02436233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53954557
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00840177
eigenvalues EBANDS = -1139.67359244
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.31524332 eV
energy without entropy = 106.30684155 energy(sigma->0) = 106.31244273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1662512E+03 (-0.1658417E+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 = 1773.65138210
-Hartree energ DENC = -7276.02436233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53954557
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1305.91779159
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.93590812 eV
energy without entropy = -59.93735759 energy(sigma->0) = -59.93639128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.4949606E+01 (-0.4936327E+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 = 1773.65138210
-Hartree energ DENC = -7276.02436233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53954557
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01306513
eigenvalues EBANDS = -1310.87901331
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.88551419 eV
energy without entropy = -64.89857932 energy(sigma->0) = -64.88986923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.5623599E-01 (-0.5614763E-01)
number of electron 75.9999945 magnetization
augmentation part 11.8823772 magnetization
Broyden mixing:
rms(total) = 0.20520E+01 rms(broyden)= 0.20425E+01
rms(prec ) = 0.23408E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7276.02436233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53954557
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01307516
eigenvalues EBANDS = -1310.93525933
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.94175018 eV
energy without entropy = -64.95482533 energy(sigma->0) = -64.94610856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5144530E+01 (-0.1773914E+01)
number of electron 75.9999947 magnetization
augmentation part 11.1995826 magnetization
Broyden mixing:
rms(total) = 0.10783E+01 rms(broyden)= 0.10775E+01
rms(prec ) = 0.11396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
1.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7362.37261668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38209583
PAW double counting = 6506.76988891 -6520.86987356
entropy T*S EENTRO = 0.01159674
eigenvalues EBANDS = -1223.10219748
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.79722036 eV
energy without entropy = -59.80881710 energy(sigma->0) = -59.80108594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2621525E+00 (-0.1219344E+00)
number of electron 75.9999946 magnetization
augmentation part 11.1524899 magnetization
Broyden mixing:
rms(total) = 0.42072E+00 rms(broyden)= 0.42066E+00
rms(prec ) = 0.45488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
1.0989 1.7476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7376.86472523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43999105
PAW double counting = 7979.02518151 -7992.08674792
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1210.44424948
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53506787 eV
energy without entropy = -59.54666418 energy(sigma->0) = -59.53893331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1802788E-01 (-0.1715722E-01)
number of electron 75.9999946 magnetization
augmentation part 11.1571969 magnetization
Broyden mixing:
rms(total) = 0.12706E+00 rms(broyden)= 0.12704E+00
rms(prec ) = 0.14330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.3101 1.1163 1.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7383.27946576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89011239
PAW double counting = 8780.38442166 -8792.81193804
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1205.09565244
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51703999 eV
energy without entropy = -59.52863631 energy(sigma->0) = -59.52090543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.6530409E-02 (-0.2255570E-02)
number of electron 75.9999947 magnetization
augmentation part 11.1553471 magnetization
Broyden mixing:
rms(total) = 0.34872E-01 rms(broyden)= 0.34790E-01
rms(prec ) = 0.41691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
2.3827 1.4532 0.9975 0.9361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7387.62461899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16371954
PAW double counting = 9064.35689122 -9076.54633518
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1201.26870921
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52357040 eV
energy without entropy = -59.53516673 energy(sigma->0) = -59.52743584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.2096646E-02 (-0.5519856E-03)
number of electron 75.9999947 magnetization
augmentation part 11.1534190 magnetization
Broyden mixing:
rms(total) = 0.17799E-01 rms(broyden)= 0.17794E-01
rms(prec ) = 0.22998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
2.4057 1.7909 1.0247 1.0247 0.9730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7388.79673876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21372969
PAW double counting = 9057.66506061 -9069.82715777
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1200.17604303
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52566705 eV
energy without entropy = -59.53726338 energy(sigma->0) = -59.52953249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) :-0.1603026E-02 (-0.1271499E-03)
number of electron 75.9999947 magnetization
augmentation part 11.1545057 magnetization
Broyden mixing:
rms(total) = 0.64743E-02 rms(broyden)= 0.64634E-02
rms(prec ) = 0.11367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
2.4107 2.1226 1.1464 0.9806 1.0176 1.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7389.38943540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22448556
PAW double counting = 9037.47124754 -9049.62175652
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1199.60729348
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52727007 eV
energy without entropy = -59.53886641 energy(sigma->0) = -59.53113552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1280553E-02 (-0.2252200E-04)
number of electron 75.9999947 magnetization
augmentation part 11.1540490 magnetization
Broyden mixing:
rms(total) = 0.28485E-02 rms(broyden)= 0.28460E-02
rms(prec ) = 0.69525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
2.7684 2.4784 1.5017 1.0953 0.9504 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7389.94615116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23952848
PAW double counting = 9028.56054202 -9040.71195414
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1199.06599806
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52855063 eV
energy without entropy = -59.54014698 energy(sigma->0) = -59.53241608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1388793E-02 (-0.1721099E-04)
number of electron 75.9999947 magnetization
augmentation part 11.1538491 magnetization
Broyden mixing:
rms(total) = 0.22249E-02 rms(broyden)= 0.22241E-02
rms(prec ) = 0.42988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.8370 2.4193 1.7680 1.0013 1.0013 1.1316 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7390.49024180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24903248
PAW double counting = 9021.32474152 -9033.47621749
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1198.53273637
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52993942 eV
energy without entropy = -59.54153578 energy(sigma->0) = -59.53380487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.7182279E-03 (-0.8053382E-05)
number of electron 75.9999947 magnetization
augmentation part 11.1538320 magnetization
Broyden mixing:
rms(total) = 0.13264E-02 rms(broyden)= 0.13256E-02
rms(prec ) = 0.28288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
2.9922 2.3669 2.2135 1.2275 0.8849 1.0607 1.0607 0.9759 0.9759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7390.71836412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25081754
PAW double counting = 9024.95084065 -9037.10108731
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1198.30834666
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53065765 eV
energy without entropy = -59.54225402 energy(sigma->0) = -59.53452310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.5544973E-03 (-0.5143260E-05)
number of electron 75.9999947 magnetization
augmentation part 11.1538213 magnetization
Broyden mixing:
rms(total) = 0.69662E-03 rms(broyden)= 0.69479E-03
rms(prec ) = 0.14312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6774
4.2256 2.6471 2.3522 1.6399 0.9749 0.9749 1.0365 1.0365 1.0303 0.8560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7390.96624516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25233791
PAW double counting = 9027.73816750 -9039.88765401
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1198.06330065
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53121215 eV
energy without entropy = -59.54280852 energy(sigma->0) = -59.53507760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1589521E-03 (-0.1540958E-05)
number of electron 75.9999947 magnetization
augmentation part 11.1538469 magnetization
Broyden mixing:
rms(total) = 0.48619E-03 rms(broyden)= 0.48599E-03
rms(prec ) = 0.91362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
5.0026 2.7530 2.3911 1.8815 0.9716 0.9716 1.1323 1.1323 1.1231 0.8813
0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7391.06958476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25246459
PAW double counting = 9027.57401230 -9039.72350729
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1197.96023820
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53137110 eV
energy without entropy = -59.54296748 energy(sigma->0) = -59.53523656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1312385E-03 (-0.9702825E-06)
number of electron 75.9999947 magnetization
augmentation part 11.1538306 magnetization
Broyden mixing:
rms(total) = 0.24579E-03 rms(broyden)= 0.24547E-03
rms(prec ) = 0.50386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8154
5.8260 2.7989 2.2736 2.2736 1.4727 0.9674 0.9674 1.2452 1.0502 1.0502
0.8832 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7391.11015206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25247421
PAW double counting = 9027.32868792 -9039.47857981
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1197.91941487
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53150234 eV
energy without entropy = -59.54309872 energy(sigma->0) = -59.53536780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.7461003E-04 (-0.4434010E-06)
number of electron 75.9999947 magnetization
augmentation part 11.1538295 magnetization
Broyden mixing:
rms(total) = 0.13378E-03 rms(broyden)= 0.13371E-03
rms(prec ) = 0.26674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9424
6.7941 3.2336 2.7274 2.4588 1.7488 0.9705 0.9705 1.2180 1.2180 1.0576
1.0576 0.8984 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7391.12534345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25242453
PAW double counting = 9026.90494996 -9039.05502897
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1197.90406128
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53157695 eV
energy without entropy = -59.54317333 energy(sigma->0) = -59.53544241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 515
total energy-change (2. order) :-0.3775495E-04 (-0.2625866E-06)
number of electron 75.9999947 magnetization
augmentation part 11.1538332 magnetization
Broyden mixing:
rms(total) = 0.10724E-03 rms(broyden)= 0.10718E-03
rms(prec ) = 0.14901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9323
7.0613 3.5947 2.5909 2.3139 1.9021 1.3267 1.3267 0.9732 0.9732 1.0855
1.0855 1.0437 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7391.13164825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25236815
PAW double counting = 9026.83810173 -9038.98811989
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1197.89779870
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53161470 eV
energy without entropy = -59.54321108 energy(sigma->0) = -59.53548016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.1051725E-04 (-0.7095176E-07)
number of electron 75.9999947 magnetization
augmentation part 11.1538269 magnetization
Broyden mixing:
rms(total) = 0.46711E-04 rms(broyden)= 0.46663E-04
rms(prec ) = 0.81778E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0412
7.6709 4.2425 2.8777 2.4763 2.2048 1.6582 1.3271 1.3271 0.9704 0.9704
1.0976 1.0976 0.9431 0.8774 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7391.13315763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25237903
PAW double counting = 9027.08588898 -9039.23586608
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1197.89635179
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53162522 eV
energy without entropy = -59.54322160 energy(sigma->0) = -59.53549068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.8965779E-05 (-0.7017435E-07)
number of electron 75.9999947 magnetization
augmentation part 11.1538269 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.65138210
-Hartree energ DENC = -7391.13417292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25235556
PAW double counting = 9027.05854872 -9039.20848395
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1197.89536386
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53163418 eV
energy without entropy = -59.54323056 energy(sigma->0) = -59.53549964
--------------------------------------------------------------------------------------------------------
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 -95.6828 2 -95.7355 3 -75.1588 4 -85.6208 5 -85.6254
6 -85.7418 7 -85.6269 8 -85.7222 9 -86.1857 10 -85.7482
11 -87.7259 12 -87.4250
E-fermi : -6.4135 XC(G=0): -2.1886 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.3509 2.00000
2 -30.6146 2.00000
3 -30.3544 2.00000
4 -30.2783 2.00000
5 -29.6969 2.00000
6 -29.6862 2.00000
7 -29.6072 2.00000
8 -29.5638 2.00000
9 -27.2782 2.00000
10 -20.6672 2.00000
11 -14.9600 2.00000
12 -14.6268 2.00000
13 -13.9795 2.00000
14 -13.0219 2.00000
15 -12.6826 2.00000
16 -12.4053 2.00000
17 -12.1783 2.00000
18 -12.0757 2.00000
19 -11.9410 2.00000
20 -11.9368 2.00000
21 -11.7821 2.00000
22 -10.9116 2.00000
23 -10.7486 2.00000
24 -10.6448 2.00000
25 -10.6100 2.00000
26 -10.5427 2.00000
27 -10.5174 2.00000
28 -10.4284 2.00000
29 -10.1269 2.00000
30 -9.9847 2.00000
31 -9.8372 2.00000
32 -9.7242 2.00000
33 -9.5440 2.00000
34 -9.5043 2.00000
35 -8.9494 2.00000
36 -8.8686 2.00000
37 -8.6981 2.00000
38 -6.5811 1.99843
39 -5.5707 -0.00000
40 -2.3336 -0.00000
41 -0.6339 0.00000
42 0.8750 0.00000
43 0.9688 0.00000
44 1.3667 0.00000
45 1.4731 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.3521 2.00000
2 -30.6158 2.00000
3 -30.3559 2.00000
4 -30.2797 2.00000
5 -29.6980 2.00000
6 -29.6874 2.00000
7 -29.6087 2.00000
8 -29.5651 2.00000
9 -27.2799 2.00000
10 -20.6675 2.00000
11 -14.9612 2.00000
12 -14.6274 2.00000
13 -13.9805 2.00000
14 -13.0228 2.00000
15 -12.6834 2.00000
16 -12.4064 2.00000
17 -12.1795 2.00000
18 -12.0768 2.00000
19 -11.9419 2.00000
20 -11.9378 2.00000
21 -11.7832 2.00000
22 -10.9125 2.00000
23 -10.7503 2.00000
24 -10.6460 2.00000
25 -10.6113 2.00000
26 -10.5440 2.00000
27 -10.5189 2.00000
28 -10.4295 2.00000
29 -10.1284 2.00000
30 -9.9860 2.00000
31 -9.8387 2.00000
32 -9.7255 2.00000
33 -9.5456 2.00000
34 -9.5059 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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27.692 38.653 0.007 -0.000 -0.001 0.012 -0.001 -0.002
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total augmentation occupancy for first ion, spin component: 1
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0.210 -0.143 -0.191 -0.041 -2.081 0.088 0.016 0.742
------------------------ 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 1070.45628 2027.74849 -1324.55833 -352.30599 175.69024 -250.53175
Hartree 2726.94004 3904.50385 759.69057 -278.40930 161.99955 -260.49625
E(xc) -407.38870 -408.40552 -408.38389 -0.06593 -0.00175 -0.00425
Local -4831.89557 -7060.88870 -543.78977 622.33810 -343.43484 533.33289
n-local -299.10074 -308.56532 -311.46868 -1.05802 -1.05623 4.32495
augment 142.35517 157.36732 152.38637 1.52965 1.17993 -4.95808
Kinetic 1569.04452 1656.23577 1644.84332 7.54359 5.91855 -21.80075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5103576 -11.9254819 -11.2017655 -0.4279093 0.2954455 -0.1332570
in kB -15.2372793 -19.1067368 -17.9472148 -0.6855866 0.4733561 -0.2135013
external PRESSURE = -17.4304103 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 -.544E+02 -.368E+01 -.178E+02 0.533E+02 0.388E+01 0.105E-01 0.111E+01 -.181E+00 -.888E-04 0.141E-04 0.592E-04
0.414E+02 0.241E+02 -.200E+02 -.431E+02 -.224E+02 0.214E+02 0.159E+01 -.160E+01 -.127E+01 0.284E-04 0.187E-04 0.895E-04
0.550E+02 -.315E+02 -.235E+02 -.681E+02 0.305E+02 0.272E+02 0.130E+02 0.122E+01 -.370E+01 0.308E-03 -.196E-04 -.361E-04
0.260E+01 -.227E+03 0.337E+03 0.228E+01 0.252E+03 -.380E+03 -.482E+01 -.248E+02 0.425E+02 0.300E-04 0.664E-04 -.577E-04
-.149E+03 -.237E+03 -.301E+03 0.174E+03 0.262E+03 0.336E+03 -.247E+02 -.253E+02 -.351E+02 0.123E-03 -.156E-04 0.847E-04
0.382E+03 -.130E+03 -.918E+02 -.431E+03 0.127E+03 0.103E+03 0.487E+02 0.281E+01 -.114E+02 -.331E-03 -.108E-04 0.523E-04
0.372E+03 0.571E+02 -.215E+03 -.415E+03 -.462E+02 0.238E+03 0.426E+02 -.110E+02 -.228E+02 -.213E-03 0.375E-04 0.139E-03
-.636E+02 0.277E+03 -.330E+03 0.873E+02 -.311E+03 0.358E+03 -.236E+02 0.340E+02 -.281E+02 0.106E-03 -.327E-04 -.624E-05
-.432E+03 -.138E+03 0.318E+02 0.477E+03 0.141E+03 -.382E+02 -.444E+02 -.282E+01 0.627E+01 0.375E-03 -.579E-04 0.439E-04
0.234E+03 0.183E+03 0.346E+03 -.246E+03 -.204E+03 -.389E+03 0.125E+02 0.204E+02 0.427E+02 -.122E-04 -.473E-04 -.128E-03
-.171E+02 0.108E+03 0.374E+03 -.972E+01 -.104E+03 -.396E+03 0.271E+02 -.403E+01 0.223E+02 0.262E-03 -.497E-04 0.728E-04
-.460E+03 0.172E+03 -.967E+02 0.491E+03 -.178E+03 0.117E+03 -.304E+02 0.643E+01 -.199E+02 -.290E-04 0.187E-03 -.580E-04
-----------------------------------------------------------------------------------------------
-.175E+02 0.363E+01 0.856E+01 0.114E-12 0.568E-13 0.199E-12 0.175E+02 -.360E+01 -.857E+01 0.558E-03 0.905E-04 0.255E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.03751 7.46026 5.39200 0.010293 0.000717 0.018216
2.93792 4.27762 5.37966 -0.077942 0.038096 0.182615
3.66803 5.84477 5.29452 -0.132037 0.206234 0.068157
3.19709 8.25471 4.02421 0.055413 -0.103329 0.103158
3.82011 8.27000 6.50933 -0.054843 0.008978 -0.058694
1.49358 7.36521 5.74599 0.148381 0.049308 -0.029844
1.57342 4.64086 6.09992 -0.247636 -0.113780 0.025694
3.70326 3.20737 6.26347 0.039469 0.154479 0.002979
5.08546 5.95993 5.07861 -0.092314 -0.100110 -0.045862
2.55789 3.61715 3.98246 -0.026995 0.039525 -0.040326
4.99699 3.53624 3.96609 0.214851 -0.157862 -0.201604
6.17277 3.29340 4.73645 0.163360 -0.022254 -0.024489
-----------------------------------------------------------------------------------
total drift: 0.001667 0.032366 -0.005178
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.5316341846 eV
energy without entropy= -59.5432305641 energy(sigma->0) = -59.53549964
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.624 0.949 0.502 2.075
2 0.623 0.950 0.504 2.078
3 0.973 2.097 0.020 3.090
4 1.475 3.747 0.006 5.228
5 1.475 3.748 0.006 5.229
6 1.475 3.747 0.006 5.228
7 1.475 3.752 0.006 5.233
8 1.475 3.749 0.006 5.230
9 1.492 3.640 0.010 5.142
10 1.476 3.747 0.006 5.228
11 1.510 3.544 0.011 5.065
12 1.511 3.533 0.010 5.055
--------------------------------------------------
tot 15.58 37.20 1.09 53.88
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 176.844
User time (sec): 175.872
System time (sec): 0.972
Elapsed time (sec): 176.974
Maximum memory used (kb): 911588.
Average memory used (kb): N/A
Minor page faults: 171917
Major page faults: 0
Voluntary context switches: 2529