./iterations/neb0_image02_iter52_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 01:51:54
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 0.303 0.745 0.543- 6 1.58 5 1.58 4 1.58 3 1.73
2 0.296 0.424 0.534- 7 1.59 10 1.59 8 1.59 3 1.72
3 0.362 0.583 0.529- 9 1.45 2 1.72 1 1.73
4 0.319 0.820 0.404- 1 1.58
5 0.386 0.823 0.652- 1 1.58
6 0.150 0.739 0.584- 1 1.58
7 0.160 0.456 0.610- 2 1.59
8 0.377 0.318 0.621- 2 1.59
9 0.499 0.607 0.488- 3 1.45
10 0.255 0.355 0.396- 2 1.59
11 0.507 0.371 0.398- 12 1.43
12 0.611 0.331 0.488- 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)
0.302523200 0.744611420 0.542875070
0.295723790 0.424073700 0.533896710
0.362239900 0.583076600 0.528793160
0.318829220 0.819975370 0.404469600
0.385956810 0.823352370 0.651987670
0.149984620 0.739432620 0.584047450
0.159518810 0.455554240 0.609659400
0.376853270 0.318307570 0.620985400
0.499364230 0.606788880 0.488340570
0.254987670 0.355300710 0.396357670
0.507493910 0.371249410 0.397962920
0.610928330 0.331028910 0.487895110
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)
0.30252320 0.74461142 0.54287507
0.29572379 0.42407370 0.53389671
0.36223990 0.58307660 0.52879316
0.31882922 0.81997537 0.40446960
0.38595681 0.82335237 0.65198767
0.14998462 0.73943262 0.58404745
0.15951881 0.45555424 0.60965940
0.37685327 0.31830757 0.62098540
0.49936423 0.60678888 0.48834057
0.25498767 0.35530071 0.39635767
0.50749391 0.37124941 0.39796292
0.61092833 0.33102891 0.48789511
position of ions in cartesian coordinates (Angst):
3.02523200 7.44611420 5.42875070
2.95723790 4.24073700 5.33896710
3.62239900 5.83076600 5.28793160
3.18829220 8.19975370 4.04469600
3.85956810 8.23352370 6.51987670
1.49984620 7.39432620 5.84047450
1.59518810 4.55554240 6.09659400
3.76853270 3.18307570 6.20985400
4.99364230 6.06788880 4.88340570
2.54987670 3.55300710 3.96357670
5.07493910 3.71249410 3.97962920
6.10928330 3.31028910 4.87895110
--------------------------------------------------------------------------------------------------------
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 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. 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 2268
Maximum index for augmentation-charges 4058 (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 : 904
total energy-change (2. order) : 0.8046683E+03 (-0.2579967E+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 = 1816.65175217
-Hartree energ DENC = -7318.30211834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58860274
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00297766
eigenvalues EBANDS = -442.08078126
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.66834630 eV
energy without entropy = 804.67132396 energy(sigma->0) = 804.66933885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6964827E+03 (-0.6798997E+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 = 1816.65175217
-Hartree energ DENC = -7318.30211834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58860274
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00128345
eigenvalues EBANDS = -1138.56516635
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.18565542 eV
energy without entropy = 108.18693887 energy(sigma->0) = 108.18608324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1679447E+03 (-0.1672657E+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 = 1816.65175217
-Hartree energ DENC = -7318.30211834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58860274
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1306.51256346
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.75900876 eV
energy without entropy = -59.76045824 energy(sigma->0) = -59.75949192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5086132E+01 (-0.5070867E+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 = 1816.65175217
-Hartree energ DENC = -7318.30211834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58860274
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01622687
eigenvalues EBANDS = -1311.61347320
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.84514111 eV
energy without entropy = -64.86136798 energy(sigma->0) = -64.85055007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.6024720E-01 (-0.6013260E-01)
number of electron 76.0000178 magnetization
augmentation part 11.8795350 magnetization
Broyden mixing:
rms(total) = 0.20586E+01 rms(broyden)= 0.20500E+01
rms(prec ) = 0.23477E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7318.30211834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58860274
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01622792
eigenvalues EBANDS = -1311.67372145
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.90538831 eV
energy without entropy = -64.92161623 energy(sigma->0) = -64.91079762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5165951E+01 (-0.1780482E+01)
number of electron 76.0000180 magnetization
augmentation part 11.1986726 magnetization
Broyden mixing:
rms(total) = 0.10790E+01 rms(broyden)= 0.10783E+01
rms(prec ) = 0.11414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3564
1.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7404.43586177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42712400
PAW double counting = 6514.10237139 -6528.20162825
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1224.02729477
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73943688 eV
energy without entropy = -59.75103344 energy(sigma->0) = -59.74330240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.2730045E+00 (-0.1284229E+00)
number of electron 76.0000181 magnetization
augmentation part 11.1503876 magnetization
Broyden mixing:
rms(total) = 0.42292E+00 rms(broyden)= 0.42285E+00
rms(prec ) = 0.45733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
1.1028 1.7619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7419.20634526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50183218
PAW double counting = 7996.23179783 -8009.29292625
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1211.09664317
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46643238 eV
energy without entropy = -59.47802872 energy(sigma->0) = -59.47029783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2164279E-01 (-0.1789563E-01)
number of electron 76.0000180 magnetization
augmentation part 11.1570355 magnetization
Broyden mixing:
rms(total) = 0.12590E+00 rms(broyden)= 0.12587E+00
rms(prec ) = 0.14282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
2.3055 1.1195 1.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7425.58391782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94704179
PAW double counting = 8813.54884738 -8825.97008402
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1205.78252922
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44478959 eV
energy without entropy = -59.45638593 energy(sigma->0) = -59.44865503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) :-0.4791497E-02 (-0.2405538E-02)
number of electron 76.0000181 magnetization
augmentation part 11.1543501 magnetization
Broyden mixing:
rms(total) = 0.35883E-01 rms(broyden)= 0.35809E-01
rms(prec ) = 0.43558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
2.3855 1.4510 1.0080 0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7429.99192073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22140093
PAW double counting = 9091.31068265 -9103.50992431
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -1201.87567209
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44958108 eV
energy without entropy = -59.46117760 energy(sigma->0) = -59.45344659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1842898E-02 (-0.5983945E-03)
number of electron 76.0000180 magnetization
augmentation part 11.1526877 magnetization
Broyden mixing:
rms(total) = 0.18010E-01 rms(broyden)= 0.18004E-01
rms(prec ) = 0.24048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
2.4027 1.7534 1.0081 1.0081 0.9689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7431.17582330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27137024
PAW double counting = 9087.07693542 -9099.24806417
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -1200.77169495
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45142398 eV
energy without entropy = -59.46302080 energy(sigma->0) = -59.45528959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.1487889E-02 (-0.1356138E-03)
number of electron 76.0000180 magnetization
augmentation part 11.1537910 magnetization
Broyden mixing:
rms(total) = 0.69052E-02 rms(broyden)= 0.68960E-02
rms(prec ) = 0.12604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
2.3910 2.1255 1.1373 0.9940 1.0001 1.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7431.77523217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28193645
PAW double counting = 9068.31444127 -9080.47470620
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -1200.19520447
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45291187 eV
energy without entropy = -59.46450916 energy(sigma->0) = -59.45677763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1363023E-02 (-0.2624073E-04)
number of electron 76.0000180 magnetization
augmentation part 11.1534278 magnetization
Broyden mixing:
rms(total) = 0.30157E-02 rms(broyden)= 0.30135E-02
rms(prec ) = 0.77195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
2.6928 2.4802 1.4665 1.0875 0.9429 0.9681 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7432.37892328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29753421
PAW double counting = 9058.75050425 -9070.91142009
entropy T*S EENTRO = 0.01159810
eigenvalues EBANDS = -1199.60782404
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45427489 eV
energy without entropy = -59.46587300 energy(sigma->0) = -59.45814093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1413987E-02 (-0.1985628E-04)
number of electron 76.0000180 magnetization
augmentation part 11.1531885 magnetization
Broyden mixing:
rms(total) = 0.22667E-02 rms(broyden)= 0.22659E-02
rms(prec ) = 0.47819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
2.8447 2.3873 1.8329 0.9853 0.9853 1.1570 0.9780 0.8883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7432.94855511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30786090
PAW double counting = 9052.28802162 -9064.44947891
entropy T*S EENTRO = 0.01159910
eigenvalues EBANDS = -1199.04939245
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45568888 eV
energy without entropy = -59.46728799 energy(sigma->0) = -59.45955525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.8635283E-03 (-0.1077464E-04)
number of electron 76.0000180 magnetization
augmentation part 11.1531512 magnetization
Broyden mixing:
rms(total) = 0.13892E-02 rms(broyden)= 0.13885E-02
rms(prec ) = 0.30435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
3.0563 2.3833 2.3833 1.3025 0.9691 0.9691 1.0520 1.0520 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7433.23557559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31047350
PAW double counting = 9055.77293575 -9067.93318852
entropy T*S EENTRO = 0.01159977
eigenvalues EBANDS = -1198.76705328
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45655241 eV
energy without entropy = -59.46815218 energy(sigma->0) = -59.46041900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.6002343E-03 (-0.6041413E-05)
number of electron 76.0000180 magnetization
augmentation part 11.1531938 magnetization
Broyden mixing:
rms(total) = 0.77466E-03 rms(broyden)= 0.77267E-03
rms(prec ) = 0.15406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6989
4.4058 2.6531 2.3221 1.6798 0.9591 0.9591 1.1000 1.0366 1.0366 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7433.49749492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31164154
PAW double counting = 9058.51716419 -9070.67648241
entropy T*S EENTRO = 0.01160042
eigenvalues EBANDS = -1198.50783741
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45715264 eV
energy without entropy = -59.46875306 energy(sigma->0) = -59.46101945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.1766345E-03 (-0.1495223E-05)
number of electron 76.0000180 magnetization
augmentation part 11.1532107 magnetization
Broyden mixing:
rms(total) = 0.47214E-03 rms(broyden)= 0.47193E-03
rms(prec ) = 0.96345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6956
4.7494 2.7274 2.3683 1.8263 0.9559 0.9559 1.1217 1.1217 0.8619 0.9813
0.9813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7433.59402750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31169139
PAW double counting = 9058.10450986 -9070.26403962
entropy T*S EENTRO = 0.01160064
eigenvalues EBANDS = -1198.41132001
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45732928 eV
energy without entropy = -59.46892992 energy(sigma->0) = -59.46119616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1589462E-03 (-0.1009475E-05)
number of electron 76.0000180 magnetization
augmentation part 11.1531791 magnetization
Broyden mixing:
rms(total) = 0.28451E-03 rms(broyden)= 0.28421E-03
rms(prec ) = 0.55181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
5.9673 2.7835 2.4127 2.4127 1.6150 0.9541 0.9541 1.2026 1.0318 1.0318
0.8595 0.9743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7433.63247256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31173402
PAW double counting = 9058.31069547 -9070.47062614
entropy T*S EENTRO = 0.01160065
eigenvalues EBANDS = -1198.37267562
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45748823 eV
energy without entropy = -59.46908888 energy(sigma->0) = -59.46135511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.8782212E-04 (-0.5564546E-06)
number of electron 76.0000180 magnetization
augmentation part 11.1531752 magnetization
Broyden mixing:
rms(total) = 0.14877E-03 rms(broyden)= 0.14868E-03
rms(prec ) = 0.27893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9566
6.8782 3.2810 2.7767 2.4903 1.7348 1.2439 1.2439 0.9571 0.9571 1.0465
1.0465 0.8690 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7433.65216659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31174136
PAW double counting = 9057.89756884 -9070.05771260
entropy T*S EENTRO = 0.01160064
eigenvalues EBANDS = -1198.35286365
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45757605 eV
energy without entropy = -59.46917669 energy(sigma->0) = -59.46144293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.4044077E-04 (-0.2672428E-06)
number of electron 76.0000180 magnetization
augmentation part 11.1531845 magnetization
Broyden mixing:
rms(total) = 0.10543E-03 rms(broyden)= 0.10538E-03
rms(prec ) = 0.14827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
7.1900 3.6906 2.5883 2.2003 2.2003 1.3303 1.3303 0.9583 0.9583 1.1090
1.1090 1.0354 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7433.65635889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31159240
PAW double counting = 9057.70952148 -9069.86956683
entropy T*S EENTRO = 0.01160063
eigenvalues EBANDS = -1198.34866122
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45761649 eV
energy without entropy = -59.46921712 energy(sigma->0) = -59.46148337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.1304142E-04 (-0.8715794E-07)
number of electron 76.0000180 magnetization
augmentation part 11.1531792 magnetization
Broyden mixing:
rms(total) = 0.47409E-04 rms(broyden)= 0.47361E-04
rms(prec ) = 0.78738E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0602
7.7628 4.3863 2.7968 2.4022 2.4022 1.6702 1.3612 1.3612 0.9569 0.9569
1.0748 1.0748 0.9347 0.8812 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7433.65807355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31159937
PAW double counting = 9058.01211370 -9070.17205357
entropy T*S EENTRO = 0.01160063
eigenvalues EBANDS = -1198.34707206
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45762953 eV
energy without entropy = -59.46923016 energy(sigma->0) = -59.46149641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7779821E-05 (-0.6212580E-07)
number of electron 76.0000180 magnetization
augmentation part 11.1531792 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.65175217
-Hartree energ DENC = -7433.65924510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31160334
PAW double counting = 9057.95689252 -9070.11681737
entropy T*S EENTRO = 0.01160063
eigenvalues EBANDS = -1198.34592728
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45763731 eV
energy without entropy = -59.46923794 energy(sigma->0) = -59.46150418
--------------------------------------------------------------------------------------------------------
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 -95.6351 2 -95.7195 3 -75.1613 4 -85.6107 5 -85.6140
6 -85.7600 7 -85.5691 8 -85.6113 9 -86.1986 10 -85.7061
11 -87.8596 12 -87.5554
E-fermi : -6.4763 XC(G=0): -2.1817 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4642 2.00000
2 -30.6055 2.00000
3 -30.2901 2.00000
4 -30.2700 2.00000
5 -29.6881 2.00000
6 -29.6129 2.00000
7 -29.5741 2.00000
8 -29.5404 2.00000
9 -27.4198 2.00000
10 -20.7111 2.00000
11 -15.0741 2.00000
12 -14.6890 2.00000
13 -13.9054 2.00000
14 -13.0018 2.00000
15 -12.7763 2.00000
16 -12.4949 2.00000
17 -12.1937 2.00000
18 -12.0696 2.00000
19 -11.9486 2.00000
20 -11.9153 2.00000
21 -11.7386 2.00000
22 -10.9367 2.00000
23 -10.6982 2.00000
24 -10.5941 2.00000
25 -10.5729 2.00000
26 -10.5360 2.00000
27 -10.4911 2.00000
28 -10.3746 2.00000
29 -10.0689 2.00000
30 -9.9332 2.00000
31 -9.8113 2.00000
32 -9.7029 2.00000
33 -9.5175 2.00000
34 -9.4783 2.00000
35 -9.0865 2.00000
36 -9.0058 2.00000
37 -8.7002 2.00000
38 -6.6441 1.99860
39 -5.7545 -0.00000
40 -2.4115 -0.00000
41 -0.5988 0.00000
42 0.8783 0.00000
43 0.9875 0.00000
44 1.3739 0.00000
45 1.4798 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4655 2.00000
2 -30.6069 2.00000
3 -30.2913 2.00000
4 -30.2713 2.00000
5 -29.6894 2.00000
6 -29.6144 2.00000
7 -29.5753 2.00000
8 -29.5415 2.00000
9 -27.4214 2.00000
10 -20.7114 2.00000
11 -15.0750 2.00000
12 -14.6896 2.00000
13 -13.9062 2.00000
14 -13.0026 2.00000
15 -12.7774 2.00000
16 -12.4956 2.00000
17 -12.1948 2.00000
18 -12.0703 2.00000
19 -11.9498 2.00000
20 -11.9159 2.00000
21 -11.7397 2.00000
22 -10.9381 2.00000
23 -10.6995 2.00000
24 -10.5956 2.00000
25 -10.5744 2.00000
26 -10.5372 2.00000
27 -10.4928 2.00000
28 -10.3757 2.00000
29 -10.0706 2.00000
30 -9.9346 2.00000
31 -9.8126 2.00000
32 -9.7045 2.00000
33 -9.5189 2.00000
34 -9.4798 2.00000
35 -9.0889 2.00000
36 -9.0082 2.00000
37 -8.7021 2.00000
38 -6.6454 2.00145
39 -5.7590 -0.00000
40 -2.4196 -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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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 991.68697 2067.64107 -1242.68127 -360.73156 117.53449 -327.09389
Hartree 2686.92576 3936.67387 810.05967 -284.39787 119.72976 -306.83528
E(xc) -407.55162 -408.43779 -408.36042 -0.05908 -0.04196 -0.10753
Local -4726.56584 -7129.44067 -666.14970 635.57437 -249.27073 650.72184
n-local -301.36335 -307.72091 -309.67670 -1.10745 -1.78541 3.44141
augment 144.68248 156.68255 150.70536 1.87339 2.41347 -4.41554
Kinetic 1582.59237 1653.23755 1635.12910 8.10427 11.72246 -16.14764
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5146063 -11.2856884 -10.8953199 -0.7439228 0.3020756 -0.4366336
in kB -15.2440866 -18.0816740 -17.4562345 -1.1918962 0.4839787 -0.6995644
external PRESSURE = -16.9273317 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
-----------------------------------------------------------------------------------------------
0.290E+02 -.576E+02 -.137E+02 -.291E+02 0.562E+02 0.136E+02 0.810E-01 0.136E+01 0.981E-01 -.578E-04 0.408E-04 0.224E-04
0.437E+02 0.241E+02 -.153E+02 -.457E+02 -.227E+02 0.169E+02 0.181E+01 -.167E+01 -.121E+01 -.135E-04 -.318E-04 0.509E-04
0.615E+02 -.149E+02 -.482E+02 -.734E+02 0.129E+02 0.553E+02 0.120E+02 0.220E+01 -.718E+01 0.179E-03 0.500E-04 -.229E-04
0.161E+02 -.238E+03 0.342E+03 -.108E+02 0.261E+03 -.385E+03 -.531E+01 -.235E+02 0.436E+02 -.156E-04 0.272E-04 0.596E-04
-.160E+03 -.236E+03 -.305E+03 0.187E+03 0.261E+03 0.339E+03 -.265E+02 -.247E+02 -.345E+02 0.243E-04 -.669E-04 0.378E-05
0.382E+03 -.128E+03 -.112E+03 -.431E+03 0.126E+03 0.125E+03 0.486E+02 0.159E+01 -.133E+02 -.116E-03 -.810E-05 0.640E-05
0.371E+03 0.612E+02 -.218E+03 -.414E+03 -.522E+02 0.241E+03 0.421E+02 -.902E+01 -.236E+02 -.274E-03 0.469E-04 0.174E-03
-.636E+02 0.278E+03 -.326E+03 0.881E+02 -.311E+03 0.354E+03 -.247E+02 0.330E+02 -.274E+02 0.154E-03 -.461E-04 -.285E-04
-.420E+03 -.155E+03 0.905E+02 0.462E+03 0.161E+03 -.102E+03 -.419E+02 -.581E+01 0.119E+02 0.444E-03 -.324E-04 0.144E-04
0.229E+03 0.194E+03 0.346E+03 -.243E+03 -.216E+03 -.388E+03 0.134E+02 0.216E+02 0.420E+02 -.132E-04 -.511E-04 -.143E-03
-.567E+02 0.732E+02 0.401E+03 0.345E+02 -.649E+02 -.427E+03 0.225E+02 -.867E+01 0.259E+02 0.263E-03 -.589E-04 0.919E-04
-.449E+03 0.202E+03 -.134E+03 0.475E+03 -.212E+03 0.157E+03 -.267E+02 0.107E+02 -.233E+02 -.166E-04 0.188E-03 -.448E-04
-----------------------------------------------------------------------------------------------
-.155E+02 0.289E+01 0.680E+01 -.114E-12 0.000E+00 -.284E-13 0.155E+02 -.286E+01 -.682E+01 0.559E-03 0.581E-04 0.184E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02523 7.44611 5.42875 0.025313 -0.055508 0.004147
2.95724 4.24074 5.33897 -0.199550 -0.283388 0.425729
3.62240 5.83077 5.28793 0.100572 0.229124 -0.038714
3.18829 8.19975 4.04470 -0.024703 0.090990 -0.010902
3.85957 8.23352 6.51988 -0.017453 0.070949 0.023352
1.49985 7.39433 5.84047 -0.067574 0.032834 0.001279
1.59519 4.55554 6.09659 -0.116874 -0.006602 0.004052
3.76853 3.18308 6.20985 -0.130282 0.262444 -0.086365
4.99364 6.06789 4.88341 -0.093573 -0.177121 0.060969
2.54988 3.55301 3.96358 0.072493 0.127477 -0.064597
5.07494 3.71249 3.97963 0.334960 -0.334608 -0.169945
6.10928 3.31029 4.87895 0.116673 0.043408 -0.149006
-----------------------------------------------------------------------------------
total drift: 0.013892 0.023558 -0.015140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4576373094 eV
energy without entropy= -59.4692379350 energy(sigma->0) = -59.46150418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.626 0.959 0.513 2.098
2 0.622 0.946 0.501 2.068
3 0.978 2.094 0.020 3.092
4 1.475 3.750 0.006 5.231
5 1.475 3.750 0.006 5.231
6 1.475 3.750 0.006 5.231
7 1.475 3.750 0.006 5.231
8 1.475 3.748 0.006 5.229
9 1.492 3.639 0.010 5.141
10 1.475 3.747 0.006 5.229
11 1.510 3.545 0.010 5.065
12 1.512 3.530 0.010 5.052
--------------------------------------------------
tot 15.59 37.21 1.10 53.90
total amount of memory used by VASP MPI-rank0 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. 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): 176.807
User time (sec): 175.935
System time (sec): 0.872
Elapsed time (sec): 176.969
Maximum memory used (kb): 902420.
Average memory used (kb): N/A
Minor page faults: 157241
Major page faults: 0
Voluntary context switches: 2521