./iterations/neb0_image07_iter68_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 02:48:46
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 0.308 0.762 0.533- 4 1.57 6 1.58 5 1.58 3 1.91
2 0.347 0.335 0.520- 8 1.59 10 1.60 7 1.64 12 1.65 11 2.04
3 0.423 0.610 0.537- 9 1.38 11 1.61 1 1.91
4 0.316 0.838 0.396- 1 1.57
5 0.376 0.845 0.650- 1 1.58
6 0.157 0.735 0.573- 1 1.58
7 0.246 0.448 0.582- 2 1.64
8 0.342 0.234 0.643- 2 1.59
9 0.540 0.668 0.492- 3 1.38
10 0.259 0.278 0.399- 2 1.60
11 0.400 0.504 0.418- 3 1.61 2 2.04
12 0.511 0.315 0.504- 2 1.65
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)
0.307855710 0.762400490 0.533379630
0.347253880 0.335001790 0.520285010
0.422652070 0.610379150 0.536959400
0.315920920 0.837585490 0.395673310
0.375721800 0.845485710 0.649743620
0.157043590 0.735133040 0.572528180
0.245919580 0.447904410 0.582441120
0.341723560 0.233981100 0.643219590
0.540219880 0.668204540 0.492454310
0.259380100 0.278112900 0.398876600
0.400124480 0.503598920 0.417921720
0.510588170 0.314964240 0.503788280
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)
0.30785571 0.76240049 0.53337963
0.34725388 0.33500179 0.52028501
0.42265207 0.61037915 0.53695940
0.31592092 0.83758549 0.39567331
0.37572180 0.84548571 0.64974362
0.15704359 0.73513304 0.57252818
0.24591958 0.44790441 0.58244112
0.34172356 0.23398110 0.64321959
0.54021988 0.66820454 0.49245431
0.25938010 0.27811290 0.39887660
0.40012448 0.50359892 0.41792172
0.51058817 0.31496424 0.50378828
position of ions in cartesian coordinates (Angst):
3.07855710 7.62400490 5.33379630
3.47253880 3.35001790 5.20285010
4.22652070 6.10379150 5.36959400
3.15920920 8.37585490 3.95673310
3.75721800 8.45485710 6.49743620
1.57043590 7.35133040 5.72528180
2.45919580 4.47904410 5.82441120
3.41723560 2.33981100 6.43219590
5.40219880 6.68204540 4.92454310
2.59380100 2.78112900 3.98876600
4.00124480 5.03598920 4.17921720
5.10588170 3.14964240 5.03788280
--------------------------------------------------------------------------------------------------------
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 2264
Maximum index for augmentation-charges 4062 (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 : 920
total energy-change (2. order) : 0.7902803E+03 (-0.2598312E+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 = 1992.53065068
-Hartree energ DENC = -7492.39021733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55798622
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02342938
eigenvalues EBANDS = -458.25536956
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.28034803 eV
energy without entropy = 790.25691866 energy(sigma->0) = 790.27253824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6896405E+03 (-0.6724645E+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 = 1992.53065068
-Hartree energ DENC = -7492.39021733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55798622
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00150114
eigenvalues EBANDS = -1147.87398585
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.63980350 eV
energy without entropy = 100.63830237 energy(sigma->0) = 100.63930313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) :-0.1632873E+03 (-0.1628349E+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 = 1992.53065068
-Hartree energ DENC = -7492.39021733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55798622
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01005751
eigenvalues EBANDS = -1311.16981221
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.64746649 eV
energy without entropy = -62.65752400 energy(sigma->0) = -62.65081899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4671414E+01 (-0.4649346E+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 = 1992.53065068
-Hartree energ DENC = -7492.39021733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55798622
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159700
eigenvalues EBANDS = -1315.84276542
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.31888020 eV
energy without entropy = -67.33047720 energy(sigma->0) = -67.32274586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5339116E-01 (-0.5329435E-01)
number of electron 75.9999908 magnetization
augmentation part 12.0553793 magnetization
Broyden mixing:
rms(total) = 0.19191E+01 rms(broyden)= 0.19151E+01
rms(prec ) = 0.22391E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7492.39021733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55798622
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1315.89615602
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.37227136 eV
energy without entropy = -67.38386781 energy(sigma->0) = -67.37613684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5026657E+01 (-0.1959884E+01)
number of electron 75.9999919 magnetization
augmentation part 11.1949293 magnetization
Broyden mixing:
rms(total) = 0.10362E+01 rms(broyden)= 0.10353E+01
rms(prec ) = 0.10972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
1.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7589.91341867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13251041
PAW double counting = 6462.96137156 -6477.70157339
entropy T*S EENTRO = 0.01159661
eigenvalues EBANDS = -1217.09925549
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.34561451 eV
energy without entropy = -62.35721112 energy(sigma->0) = -62.34948004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1983458E+00 (-0.1405044E+00)
number of electron 75.9999921 magnetization
augmentation part 11.1793047 magnetization
Broyden mixing:
rms(total) = 0.40554E+00 rms(broyden)= 0.40548E+00
rms(prec ) = 0.45170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.0611 1.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7598.29710441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81876514
PAW double counting = 7722.28142819 -7735.56933839
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1210.65577023
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.14726868 eV
energy without entropy = -62.15886523 energy(sigma->0) = -62.15113420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.5124514E-01 (-0.1419334E-01)
number of electron 75.9999920 magnetization
augmentation part 11.1747642 magnetization
Broyden mixing:
rms(total) = 0.15834E+00 rms(broyden)= 0.15829E+00
rms(prec ) = 0.18713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
2.2164 0.9532 1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7603.62194046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22104930
PAW double counting = 8373.73908435 -8386.25636786
entropy T*S EENTRO = 0.01159653
eigenvalues EBANDS = -1206.45259987
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.09602355 eV
energy without entropy = -62.10762008 energy(sigma->0) = -62.09988906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1229754E-01 (-0.3697687E-02)
number of electron 75.9999920 magnetization
augmentation part 11.1752509 magnetization
Broyden mixing:
rms(total) = 0.37639E-01 rms(broyden)= 0.37596E-01
rms(prec ) = 0.63532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
2.3849 1.2782 1.0990 0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7607.12239828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49418962
PAW double counting = 8728.82781851 -8740.91325718
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1203.64482968
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08372601 eV
energy without entropy = -62.09532255 energy(sigma->0) = -62.08759152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.3627043E-02 (-0.1203971E-02)
number of electron 75.9999920 magnetization
augmentation part 11.1699834 magnetization
Broyden mixing:
rms(total) = 0.23091E-01 rms(broyden)= 0.23075E-01
rms(prec ) = 0.41738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
2.4480 1.7939 0.9597 0.9597 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7608.62511995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58764183
PAW double counting = 8760.22306187 -8772.25132791
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1202.28910581
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08009897 eV
energy without entropy = -62.09169551 energy(sigma->0) = -62.08396448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5554665E-03 (-0.2941290E-03)
number of electron 75.9999920 magnetization
augmentation part 11.1709807 magnetization
Broyden mixing:
rms(total) = 0.96861E-02 rms(broyden)= 0.96688E-02
rms(prec ) = 0.25668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
2.5558 2.1236 0.9104 1.0696 1.0401 1.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7608.93336347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59687110
PAW double counting = 8725.40712819 -8737.41987723
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1202.00505310
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.07954350 eV
energy without entropy = -62.09114005 energy(sigma->0) = -62.08340902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.1455358E-02 (-0.1735761E-03)
number of electron 75.9999920 magnetization
augmentation part 11.1712029 magnetization
Broyden mixing:
rms(total) = 0.72326E-02 rms(broyden)= 0.72276E-02
rms(prec ) = 0.16485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
2.8534 2.3161 1.4845 0.9479 0.9479 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7609.05577664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59863450
PAW double counting = 8704.23471686 -8716.25154238
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.88178223
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08099886 eV
energy without entropy = -62.09259541 energy(sigma->0) = -62.08486438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2473514E-02 (-0.1007396E-03)
number of electron 75.9999920 magnetization
augmentation part 11.1709256 magnetization
Broyden mixing:
rms(total) = 0.67252E-02 rms(broyden)= 0.67122E-02
rms(prec ) = 0.10657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6173
3.6976 2.4591 1.9007 1.0722 1.0722 0.9556 0.8904 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7609.01303951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59215394
PAW double counting = 8699.81162738 -8711.83525746
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.91370777
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08347237 eV
energy without entropy = -62.09506896 energy(sigma->0) = -62.08733790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1980116E-02 (-0.5966098E-04)
number of electron 75.9999920 magnetization
augmentation part 11.1703519 magnetization
Broyden mixing:
rms(total) = 0.37000E-02 rms(broyden)= 0.36980E-02
rms(prec ) = 0.62270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
4.0026 2.4604 2.0926 1.0740 1.0740 0.9665 0.8965 0.8965 0.6666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7608.97263397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58886199
PAW double counting = 8707.24280202 -8719.26909796
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1201.95013566
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08545249 eV
energy without entropy = -62.09704911 energy(sigma->0) = -62.08931803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1174452E-02 (-0.1244549E-04)
number of electron 75.9999920 magnetization
augmentation part 11.1706690 magnetization
Broyden mixing:
rms(total) = 0.17690E-02 rms(broyden)= 0.17682E-02
rms(prec ) = 0.37661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6933
4.8261 2.5962 2.2657 1.2270 1.2270 1.0512 1.0512 0.9188 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7608.89892522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58413652
PAW double counting = 8715.71305127 -8727.73640392
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1202.02323668
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08662694 eV
energy without entropy = -62.09822357 energy(sigma->0) = -62.09049248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.7666503E-03 (-0.4907302E-05)
number of electron 75.9999920 magnetization
augmentation part 11.1707218 magnetization
Broyden mixing:
rms(total) = 0.12140E-02 rms(broyden)= 0.12135E-02
rms(prec ) = 0.23381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8527
6.1521 2.9458 2.3702 2.0943 1.0768 1.0768 0.9301 0.9955 0.9955 0.8713
0.8713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7608.87338603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58189001
PAW double counting = 8718.36916253 -8730.39302846
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1202.04678272
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08739359 eV
energy without entropy = -62.09899022 energy(sigma->0) = -62.09125913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5408650E-03 (-0.3871894E-05)
number of electron 75.9999920 magnetization
augmentation part 11.1708209 magnetization
Broyden mixing:
rms(total) = 0.85580E-03 rms(broyden)= 0.85563E-03
rms(prec ) = 0.12339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9169
6.8288 3.1670 2.4463 2.2545 1.4009 1.1305 1.1305 0.9155 0.9797 0.9797
0.8845 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7608.85883750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58079669
PAW double counting = 8718.74237764 -8730.76629425
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1202.06072812
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08793446 eV
energy without entropy = -62.09953108 energy(sigma->0) = -62.09180000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1926523E-03 (-0.1098622E-05)
number of electron 75.9999920 magnetization
augmentation part 11.1706939 magnetization
Broyden mixing:
rms(total) = 0.37835E-03 rms(broyden)= 0.37813E-03
rms(prec ) = 0.55534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9491
7.1896 3.5725 2.5709 2.0621 2.0621 1.1745 1.0489 1.0489 0.9286 0.9640
0.9640 0.8761 0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7608.86910206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58191131
PAW double counting = 8717.08854057 -8729.11345918
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1202.05076883
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08812711 eV
energy without entropy = -62.09972373 energy(sigma->0) = -62.09199265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.5282048E-04 (-0.3104528E-06)
number of electron 75.9999920 magnetization
augmentation part 11.1707154 magnetization
Broyden mixing:
rms(total) = 0.16449E-03 rms(broyden)= 0.16441E-03
rms(prec ) = 0.26223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
7.8199 4.1864 2.5797 2.4258 1.9901 1.4984 1.1336 1.0741 1.0741 0.9187
0.9726 0.9726 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7608.86298257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58173515
PAW double counting = 8716.75389255 -8728.77853204
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1202.05704410
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08817993 eV
energy without entropy = -62.09977655 energy(sigma->0) = -62.09204547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.2813359E-04 (-0.2018717E-06)
number of electron 75.9999920 magnetization
augmentation part 11.1707475 magnetization
Broyden mixing:
rms(total) = 0.15008E-03 rms(broyden)= 0.14993E-03
rms(prec ) = 0.19605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0111
8.0589 4.3826 2.8211 2.4390 1.9782 1.5718 1.1211 1.1211 1.0630 1.0630
0.8774 0.8774 0.9010 0.9455 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7608.85896391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58152092
PAW double counting = 8716.44006301 -8728.46461334
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1202.06096582
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08820806 eV
energy without entropy = -62.09980468 energy(sigma->0) = -62.09207360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8011995E-05 (-0.4379395E-07)
number of electron 75.9999920 magnetization
augmentation part 11.1707475 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1992.53065068
-Hartree energ DENC = -7608.85980519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58161339
PAW double counting = 8716.46363515 -8728.48822168
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1202.06018883
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08821608 eV
energy without entropy = -62.09981269 energy(sigma->0) = -62.09208162
--------------------------------------------------------------------------------------------------------
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 -96.7422 2 -95.5325 3 -77.8708 4 -86.5792 5 -86.4823
6 -86.4649 7 -84.9075 8 -84.5026 9 -87.7019 10 -85.1473
11 -87.0144 12 -84.6323
E-fermi : -7.2768 XC(G=0): -2.1553 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7035 2.00000
2 -31.1571 2.00000
3 -30.5722 2.00000
4 -30.5245 2.00000
5 -30.4084 2.00000
6 -29.5725 2.00000
7 -28.9379 2.00000
8 -28.7869 2.00000
9 -28.2610 2.00000
10 -20.8812 2.00000
11 -15.1305 2.00000
12 -14.5779 2.00000
13 -13.8647 2.00000
14 -13.6268 2.00000
15 -12.9594 2.00000
16 -12.7157 2.00000
17 -12.6217 2.00000
18 -11.7315 2.00000
19 -11.6691 2.00000
20 -11.4975 2.00000
21 -11.4830 2.00000
22 -11.3276 2.00000
23 -11.3249 2.00000
24 -11.0019 2.00000
25 -10.8479 2.00000
26 -10.7287 2.00000
27 -10.5848 2.00000
28 -10.3019 2.00000
29 -10.2401 2.00000
30 -10.0440 2.00000
31 -9.8208 2.00000
32 -9.5916 2.00000
33 -9.4649 2.00000
34 -8.9855 2.00000
35 -8.8946 2.00000
36 -8.6122 2.00000
37 -8.0962 2.00000
38 -7.4433 1.99576
39 -4.6884 -0.00000
40 -1.7515 0.00000
41 -1.2273 0.00000
42 0.1321 0.00000
43 0.7455 0.00000
44 1.1336 0.00000
45 1.3021 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.7046 2.00000
2 -31.1586 2.00000
3 -30.5735 2.00000
4 -30.5258 2.00000
5 -30.4096 2.00000
6 -29.5736 2.00000
7 -28.9396 2.00000
8 -28.7880 2.00000
9 -28.2626 2.00000
10 -20.8817 2.00000
11 -15.1313 2.00000
12 -14.5788 2.00000
13 -13.8657 2.00000
14 -13.6276 2.00000
15 -12.9603 2.00000
16 -12.7166 2.00000
17 -12.6228 2.00000
18 -11.7323 2.00000
19 -11.6702 2.00000
20 -11.4989 2.00000
21 -11.4839 2.00000
22 -11.3292 2.00000
23 -11.3264 2.00000
24 -11.0033 2.00000
25 -10.8493 2.00000
26 -10.7302 2.00000
27 -10.5862 2.00000
28 -10.3034 2.00000
29 -10.2411 2.00000
30 -10.0454 2.00000
31 -9.8219 2.00000
32 -9.5933 2.00000
33 -9.4659 2.00000
34 -8.9867 2.00000
35 -8.8961 2.00000
36 -8.6137 2.00000
37 -8.0977 2.00000
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band No. band energies occupation
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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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27.861 38.890 -0.005 0.000 0.002 -0.008 0.000 0.003
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0.002 0.003 0.003 0.001 8.201 0.006 0.002 15.315
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 -93.80964 3278.61626 -1192.28081 129.74989 10.72190 -242.81370
Hartree 1762.47171 4995.74709 850.63621 55.84992 10.74347 -181.90683
E(xc) -407.90604 -408.02110 -408.41542 0.32294 -0.07929 -0.27086
Local -2746.21221 -9372.60603 -749.80360 -164.00340 -8.14819 417.10888
n-local -304.30467 -309.71141 -304.59048 1.13987 4.52815 -0.28055
augment 149.86411 152.67249 151.09724 -2.35117 -2.01888 0.82794
Kinetic 1605.97003 1631.32440 1622.73568 -17.93933 -18.80386 6.39355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.8480809 -11.8996614 -10.5425425 2.7687188 -3.0567077 -0.9415810
in kB -22.1870812 -19.0653677 -16.8910227 4.4359785 -4.8973879 -1.5085798
external PRESSURE = -19.3811572 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
-----------------------------------------------------------------------------------------------
0.371E+02 -.218E+02 -.609E+01 -.380E+02 0.246E+02 0.605E+01 0.659E+00 -.307E+01 0.209E+00 0.709E-04 -.593E-04 -.508E-04
-.601E+01 0.606E+02 0.515E+01 0.282E+01 -.674E+02 -.141E+01 0.351E+01 0.654E+01 -.331E+01 -.403E-04 0.139E-03 0.474E-04
-.914E+01 -.123E+02 -.180E+03 0.131E+00 -.483E+01 0.212E+03 0.907E+01 0.168E+02 -.320E+02 -.247E-03 0.301E-04 0.227E-03
0.466E+02 -.203E+03 0.347E+03 -.442E+02 0.229E+03 -.393E+03 -.232E+01 -.255E+02 0.454E+02 0.155E-03 0.133E-03 0.183E-03
-.109E+03 -.208E+03 -.322E+03 0.130E+03 0.236E+03 0.359E+03 -.213E+02 -.279E+02 -.379E+02 -.174E-03 -.134E-03 -.241E-03
0.401E+03 -.419E+02 -.105E+03 -.450E+03 0.332E+02 0.118E+03 0.495E+02 0.844E+01 -.131E+02 0.710E-03 -.194E-03 0.381E-04
0.341E+03 -.355E+02 -.234E+03 -.370E+03 0.617E+02 0.251E+03 0.292E+02 -.265E+02 -.172E+02 0.197E-03 0.313E-03 -.413E-04
0.324E+02 0.244E+03 -.341E+03 -.333E+02 -.274E+03 0.378E+03 0.351E+00 0.293E+02 -.367E+02 0.302E-04 -.363E-04 0.221E-03
-.501E+03 -.169E+03 0.799E+02 0.546E+03 0.186E+03 -.947E+02 -.448E+02 -.171E+02 0.147E+02 0.111E-03 0.199E-03 0.339E-04
0.239E+03 0.199E+03 0.327E+03 -.266E+03 -.216E+03 -.363E+03 0.279E+02 0.170E+02 0.355E+02 0.120E-03 0.118E-03 -.418E-04
-.550E+02 0.263E+02 0.409E+03 0.577E+02 -.316E+02 -.435E+03 -.290E+01 0.695E+01 0.267E+02 -.261E-03 -.123E-04 0.152E-03
-.422E+03 0.170E+03 0.345E+02 0.465E+03 -.176E+03 -.376E+02 -.437E+02 0.723E+01 0.283E+01 -.224E-03 0.188E-03 0.188E-05
-----------------------------------------------------------------------------------------------
-.522E+01 0.779E+01 0.150E+02 -.568E-13 -.853E-13 -.142E-13 0.524E+01 -.779E+01 -.150E+02 0.447E-03 0.686E-03 0.530E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07856 7.62400 5.33380 -0.203180 -0.272818 0.171664
3.47254 3.35002 5.20285 0.312310 -0.314998 0.430198
4.22652 6.10379 5.36959 0.050912 -0.304442 -0.415892
3.15921 8.37585 3.95673 0.082367 -0.020698 -0.211344
3.75722 8.45486 6.49744 0.047357 -0.194561 -0.151274
1.57044 7.35133 5.72528 0.390387 -0.256334 -0.165949
2.45920 4.47904 5.82441 0.354488 -0.292340 0.149461
3.41724 2.33981 6.43220 -0.521891 -0.574179 0.368978
5.40220 6.68205 4.92454 0.189452 0.157478 -0.059114
2.59380 2.78113 3.98877 0.712682 0.020048 0.042023
4.00124 5.03599 4.17922 -0.216661 1.636365 0.137455
5.10588 3.14964 5.03788 -1.198223 0.416477 -0.296206
-----------------------------------------------------------------------------------
total drift: 0.016881 0.004923 -0.000400
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.0882160753 eV
energy without entropy= -62.0998126945 energy(sigma->0) = -62.09208162
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.921 0.475 2.026
2 0.593 0.884 0.493 1.970
3 1.090 1.758 0.032 2.881
4 1.477 3.745 0.006 5.228
5 1.477 3.740 0.006 5.224
6 1.478 3.738 0.006 5.222
7 1.474 3.750 0.005 5.228
8 1.473 3.761 0.006 5.239
9 1.496 3.643 0.013 5.152
10 1.474 3.745 0.006 5.225
11 1.496 3.632 0.005 5.133
12 1.476 3.732 0.005 5.213
--------------------------------------------------
tot 15.63 37.05 1.06 53.74
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): 180.830
User time (sec): 180.002
System time (sec): 0.828
Elapsed time (sec): 181.009
Maximum memory used (kb): 906100.
Average memory used (kb): N/A
Minor page faults: 157203
Major page faults: 0
Voluntary context switches: 2851