./iterations/neb0_image02_iter33_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 00:44:58
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 0.747 0.543- 6 1.58 5 1.59 4 1.59 3 1.75
2 0.296 0.419 0.537- 8 1.58 7 1.59 10 1.59 3 1.75
3 0.360 0.582 0.530- 9 1.46 1 1.75 2 1.75
4 0.319 0.827 0.407- 1 1.59
5 0.387 0.829 0.650- 1 1.59
6 0.150 0.740 0.584- 1 1.58
7 0.159 0.454 0.609- 2 1.59
8 0.370 0.310 0.625- 2 1.58
9 0.496 0.609 0.482- 3 1.46
10 0.263 0.350 0.398- 2 1.59
11 0.510 0.375 0.396- 12 1.42
12 0.611 0.332 0.486- 11 1.42
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.302846320 0.746765470 0.543165820
0.295819510 0.418976680 0.537322920
0.360401390 0.581858210 0.529788650
0.319087810 0.826524500 0.406515690
0.387170290 0.828759130 0.650239610
0.150050560 0.739893590 0.584395680
0.158673990 0.453643150 0.609285150
0.370375400 0.310156510 0.625030430
0.495816420 0.608973970 0.482412360
0.263178910 0.350014260 0.397731890
0.510189540 0.374977440 0.395717650
0.610793590 0.332208890 0.485664880
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)
0.30284632 0.74676547 0.54316582
0.29581951 0.41897668 0.53732292
0.36040139 0.58185821 0.52978865
0.31908781 0.82652450 0.40651569
0.38717029 0.82875913 0.65023961
0.15005056 0.73989359 0.58439568
0.15867399 0.45364315 0.60928515
0.37037540 0.31015651 0.62503043
0.49581642 0.60897397 0.48241236
0.26317891 0.35001426 0.39773189
0.51018954 0.37497744 0.39571765
0.61079359 0.33220889 0.48566488
position of ions in cartesian coordinates (Angst):
3.02846320 7.46765470 5.43165820
2.95819510 4.18976680 5.37322920
3.60401390 5.81858210 5.29788650
3.19087810 8.26524500 4.06515690
3.87170290 8.28759130 6.50239610
1.50050560 7.39893590 5.84395680
1.58673990 4.53643150 6.09285150
3.70375400 3.10156510 6.25030430
4.95816420 6.08973970 4.82412360
2.63178910 3.50014260 3.97731890
5.10189540 3.74977440 3.95717650
6.10793590 3.32208890 4.85664880
--------------------------------------------------------------------------------------------------------
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 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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 2280
Maximum index for augmentation-charges 4068 (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) : 0.8029849E+03 (-0.2578491E+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 = 1772.39453433
-Hartree energ DENC = -7276.30446499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45881126
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00279688
eigenvalues EBANDS = -441.37504559
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 802.98490679 eV
energy without entropy = 802.98770367 energy(sigma->0) = 802.98583909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6949483E+03 (-0.6779613E+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 = 1772.39453433
-Hartree energ DENC = -7276.30446499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45881126
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00570201
eigenvalues EBANDS = -1136.33188671
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.03656456 eV
energy without entropy = 108.03086254 energy(sigma->0) = 108.03466389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1676709E+03 (-0.1671597E+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 = 1772.39453433
-Hartree energ DENC = -7276.30446499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45881126
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1303.99857014
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.63437141 eV
energy without entropy = -59.63582089 energy(sigma->0) = -59.63485457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.5103461E+01 (-0.5089768E+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 = 1772.39453433
-Hartree energ DENC = -7276.30446499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45881126
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01302256
eigenvalues EBANDS = -1309.11360459
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.73783277 eV
energy without entropy = -64.75085533 energy(sigma->0) = -64.74217363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.5896732E-01 (-0.5884546E-01)
number of electron 76.0000160 magnetization
augmentation part 11.8822884 magnetization
Broyden mixing:
rms(total) = 0.20372E+01 rms(broyden)= 0.20290E+01
rms(prec ) = 0.23282E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7276.30446499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45881126
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01302722
eigenvalues EBANDS = -1309.17257657
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.79680010 eV
energy without entropy = -64.80982731 energy(sigma->0) = -64.80114250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5130030E+01 (-0.1768247E+01)
number of electron 76.0000139 magnetization
augmentation part 11.1941447 magnetization
Broyden mixing:
rms(total) = 0.10607E+01 rms(broyden)= 0.10599E+01
rms(prec ) = 0.11233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
1.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7362.49419244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30624962
PAW double counting = 6485.92498261 -6500.02516457
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1221.51727996
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66677025 eV
energy without entropy = -59.67836662 energy(sigma->0) = -59.67063571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.2570635E+00 (-0.1315707E+00)
number of electron 76.0000138 magnetization
augmentation part 11.1460366 magnetization
Broyden mixing:
rms(total) = 0.42355E+00 rms(broyden)= 0.42348E+00
rms(prec ) = 0.45794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
1.1057 1.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7376.75997274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35578984
PAW double counting = 7903.88874163 -7916.92211567
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1209.11078424
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40970673 eV
energy without entropy = -59.42130306 energy(sigma->0) = -59.41357218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1938234E-01 (-0.1819948E-01)
number of electron 76.0000139 magnetization
augmentation part 11.1552720 magnetization
Broyden mixing:
rms(total) = 0.12040E+00 rms(broyden)= 0.12037E+00
rms(prec ) = 0.13735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
2.2901 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7382.89860340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79095684
PAW double counting = 8714.27758456 -8726.63948100
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1204.05941580
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39032440 eV
energy without entropy = -59.40192068 energy(sigma->0) = -59.39418983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 955
total energy-change (2. order) :-0.5102430E-02 (-0.2469753E-02)
number of electron 76.0000138 magnetization
augmentation part 11.1506840 magnetization
Broyden mixing:
rms(total) = 0.35832E-01 rms(broyden)= 0.35773E-01
rms(prec ) = 0.43672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
2.3694 1.4843 0.9675 0.9675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7387.23264920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06387269
PAW double counting = 8966.36702706 -8978.52668853
entropy T*S EENTRO = 0.01159629
eigenvalues EBANDS = -1200.20562325
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39542683 eV
energy without entropy = -59.40702312 energy(sigma->0) = -59.39929226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1822677E-02 (-0.5514802E-03)
number of electron 76.0000138 magnetization
augmentation part 11.1494143 magnetization
Broyden mixing:
rms(total) = 0.17297E-01 rms(broyden)= 0.17293E-01
rms(prec ) = 0.23628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
2.4224 1.8171 1.0276 1.0276 0.9915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7388.38198127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11153625
PAW double counting = 8959.54803597 -8971.67882604
entropy T*S EENTRO = 0.01159629
eigenvalues EBANDS = -1199.13464882
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39724951 eV
energy without entropy = -59.40884580 energy(sigma->0) = -59.40111494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1523614E-02 (-0.1272214E-03)
number of electron 76.0000138 magnetization
augmentation part 11.1507487 magnetization
Broyden mixing:
rms(total) = 0.63930E-02 rms(broyden)= 0.63861E-02
rms(prec ) = 0.12355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.3910 2.2058 1.1871 1.0019 1.0268 1.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7389.00201227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12399879
PAW double counting = 8942.68851507 -8954.80704650
entropy T*S EENTRO = 0.01159629
eigenvalues EBANDS = -1198.54086261
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39877312 eV
energy without entropy = -59.41036941 energy(sigma->0) = -59.40263855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) :-0.1500888E-02 (-0.2955530E-04)
number of electron 76.0000138 magnetization
augmentation part 11.1501620 magnetization
Broyden mixing:
rms(total) = 0.27453E-02 rms(broyden)= 0.27415E-02
rms(prec ) = 0.74761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
2.7775 2.4044 1.5210 1.1438 0.9924 0.9876 0.9876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7389.63625487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14010908
PAW double counting = 8931.13362047 -8943.25591934
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -1197.92046376
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40027401 eV
energy without entropy = -59.41187031 energy(sigma->0) = -59.40413944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.1415349E-02 (-0.1959270E-04)
number of electron 76.0000138 magnetization
augmentation part 11.1500537 magnetization
Broyden mixing:
rms(total) = 0.22951E-02 rms(broyden)= 0.22942E-02
rms(prec ) = 0.47286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
2.8945 2.3892 1.8333 0.9922 0.9922 1.1319 0.9713 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7390.13878033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14808900
PAW double counting = 8926.78790825 -8938.90956696
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -1197.42797373
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40168936 eV
energy without entropy = -59.41328566 energy(sigma->0) = -59.40555479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.8696959E-03 (-0.1072067E-04)
number of electron 76.0000138 magnetization
augmentation part 11.1499666 magnetization
Broyden mixing:
rms(total) = 0.13758E-02 rms(broyden)= 0.13736E-02
rms(prec ) = 0.29309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
3.0520 2.3466 2.3466 1.2540 0.9803 0.9803 1.0262 1.0262 0.7849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7390.40509860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15003582
PAW double counting = 8929.94377707 -8942.06463859
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1197.16526918
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40255905 eV
energy without entropy = -59.41415536 energy(sigma->0) = -59.40642449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 721
total energy-change (2. order) :-0.4972678E-03 (-0.4160266E-05)
number of electron 76.0000138 magnetization
augmentation part 11.1500390 magnetization
Broyden mixing:
rms(total) = 0.76344E-03 rms(broyden)= 0.76265E-03
rms(prec ) = 0.16365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
4.5423 2.6892 2.3639 1.6604 0.9773 0.9773 1.0742 1.0085 1.0085 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7390.58886698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15028117
PAW double counting = 8932.72657404 -8944.84622406
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.98345492
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40305632 eV
energy without entropy = -59.41465263 energy(sigma->0) = -59.40692176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.2156080E-03 (-0.1852965E-05)
number of electron 76.0000138 magnetization
augmentation part 11.1500697 magnetization
Broyden mixing:
rms(total) = 0.46787E-03 rms(broyden)= 0.46765E-03
rms(prec ) = 0.97329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7595
5.1592 2.8312 2.3819 1.9229 0.9789 0.9789 1.1637 1.1637 0.9855 0.9855
0.8027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7390.69703053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15028039
PAW double counting = 8932.66141805 -8944.78122003
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.87535424
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40327193 eV
energy without entropy = -59.41486824 energy(sigma->0) = -59.40713737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.1642899E-03 (-0.1098722E-05)
number of electron 76.0000138 magnetization
augmentation part 11.1500404 magnetization
Broyden mixing:
rms(total) = 0.25648E-03 rms(broyden)= 0.25623E-03
rms(prec ) = 0.54221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8517
6.0803 2.8335 2.4015 2.3747 1.5657 0.9752 0.9752 1.1686 1.0276 1.0276
0.9392 0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7390.73321449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15035753
PAW double counting = 8932.44577979 -8944.56615074
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.83884274
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40343622 eV
energy without entropy = -59.41503253 energy(sigma->0) = -59.40730166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.9012035E-04 (-0.5788009E-06)
number of electron 76.0000138 magnetization
augmentation part 11.1500364 magnetization
Broyden mixing:
rms(total) = 0.14771E-03 rms(broyden)= 0.14749E-03
rms(prec ) = 0.27851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9857
7.1531 3.5937 2.6552 2.4494 1.7548 1.2112 1.2112 0.9760 0.9760 1.1165
0.9687 0.8740 0.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7390.74883931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15036939
PAW double counting = 8932.10776712 -8944.22835984
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.82309813
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40352634 eV
energy without entropy = -59.41512265 energy(sigma->0) = -59.40739178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 551
total energy-change (2. order) :-0.4048990E-04 (-0.2760969E-06)
number of electron 76.0000138 magnetization
augmentation part 11.1500419 magnetization
Broyden mixing:
rms(total) = 0.99888E-04 rms(broyden)= 0.99808E-04
rms(prec ) = 0.14795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9352
7.1458 3.6597 2.6283 2.3935 1.8966 1.2984 1.2984 0.9807 0.9807 1.0520
1.0520 1.0048 0.8511 0.8511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7390.75203159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15020430
PAW double counting = 8932.05526583 -8944.17576472
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.81987507
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40356683 eV
energy without entropy = -59.41516314 energy(sigma->0) = -59.40743227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.1356519E-04 (-0.8357930E-07)
number of electron 76.0000138 magnetization
augmentation part 11.1500341 magnetization
Broyden mixing:
rms(total) = 0.45635E-04 rms(broyden)= 0.45597E-04
rms(prec ) = 0.80061E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0667
7.9064 4.4987 2.7279 2.4333 2.4333 1.7384 1.2661 1.2661 0.9751 0.9751
1.0599 1.0599 0.9162 0.8719 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7390.75388214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15024018
PAW double counting = 8932.23722925 -8944.35761582
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.81818629
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40358039 eV
energy without entropy = -59.41517671 energy(sigma->0) = -59.40744583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.8888709E-05 (-0.6941511E-07)
number of electron 76.0000138 magnetization
augmentation part 11.1500341 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1772.39453433
-Hartree energ DENC = -7390.75481425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15021506
PAW double counting = 8932.23842444 -8944.35874402
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.81730493
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40358928 eV
energy without entropy = -59.41518560 energy(sigma->0) = -59.40745472
--------------------------------------------------------------------------------------------------------
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 -95.6792 2 -95.7986 3 -75.1225 4 -85.5553 5 -85.5532
6 -85.7178 7 -85.6429 8 -85.7570 9 -86.1049 10 -85.6867
11 -87.8392 12 -87.5634
E-fermi : -6.4060 XC(G=0): -2.1881 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.6188 2.00000
2 -30.4846 2.00000
3 -30.3473 2.00000
4 -30.1872 2.00000
5 -29.6795 2.00000
6 -29.6508 2.00000
7 -29.6093 2.00000
8 -29.4747 2.00000
9 -27.3230 2.00000
10 -20.5334 2.00000
11 -15.0931 2.00000
12 -14.6507 2.00000
13 -13.8200 2.00000
14 -12.9681 2.00000
15 -12.7861 2.00000
16 -12.4913 2.00000
17 -12.1712 2.00000
18 -12.0666 2.00000
19 -11.9328 2.00000
20 -11.8866 2.00000
21 -11.8029 2.00000
22 -10.8257 2.00000
23 -10.7365 2.00000
24 -10.6168 2.00000
25 -10.5560 2.00000
26 -10.4877 2.00000
27 -10.4757 2.00000
28 -10.4030 2.00000
29 -10.0659 2.00000
30 -9.9678 2.00000
31 -9.7698 2.00000
32 -9.7301 2.00000
33 -9.5540 2.00000
34 -9.4366 2.00000
35 -9.0279 2.00000
36 -8.9446 2.00000
37 -8.6221 2.00000
38 -6.5737 1.99836
39 -5.5317 -0.00000
40 -2.3929 -0.00000
41 -0.7198 0.00000
42 0.8035 0.00000
43 0.8965 0.00000
44 1.3613 0.00000
45 1.4729 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.6201 2.00000
2 -30.4860 2.00000
3 -30.3488 2.00000
4 -30.1884 2.00000
5 -29.6806 2.00000
6 -29.6520 2.00000
7 -29.6108 2.00000
8 -29.4760 2.00000
9 -27.3246 2.00000
10 -20.5337 2.00000
11 -15.0940 2.00000
12 -14.6513 2.00000
13 -13.8208 2.00000
14 -12.9689 2.00000
15 -12.7875 2.00000
16 -12.4921 2.00000
17 -12.1722 2.00000
18 -12.0674 2.00000
19 -11.9337 2.00000
20 -11.8876 2.00000
21 -11.8040 2.00000
22 -10.8270 2.00000
23 -10.7379 2.00000
24 -10.6180 2.00000
25 -10.5577 2.00000
26 -10.4894 2.00000
27 -10.4771 2.00000
28 -10.4040 2.00000
29 -10.0675 2.00000
30 -9.9690 2.00000
31 -9.7713 2.00000
32 -9.7316 2.00000
33 -9.5556 2.00000
34 -9.4381 2.00000
35 -9.0300 2.00000
36 -8.9468 2.00000
37 -8.6239 2.00000
38 -6.5748 2.00091
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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
19.838 27.686 0.004 0.000 0.000 0.008 0.000 0.001
27.686 38.645 0.006 0.000 0.001 0.011 0.000 0.001
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0.001 0.001 0.001 -0.001 8.169 0.002 -0.002 15.252
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 895.47651 2134.99707 -1258.08395 -343.48318 78.23699 -369.18463
Hartree 2613.52827 3986.08822 791.13793 -267.09013 95.02929 -334.75309
E(xc) -407.39883 -408.17701 -408.15736 -0.04969 -0.06255 -0.11614
Local -4560.35749 -7243.85585 -630.09194 600.49563 -187.54678 718.07627
n-local -302.44978 -307.54406 -309.67322 -1.25819 -2.38319 2.63107
augment 145.30525 156.24243 150.61584 1.91510 2.73905 -4.00499
Kinetic 1586.60742 1648.03099 1633.30395 8.05654 14.23772 -12.37616
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2100097 -14.1395732 -10.8701220 -1.4139113 0.2505340 0.2723262
in kB -14.7560688 -22.6541036 -17.4158630 -2.2653367 0.4013998 0.4363149
external PRESSURE = -18.2753451 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
-----------------------------------------------------------------------------------------------
0.267E+02 -.477E+02 -.151E+02 -.274E+02 0.470E+02 0.151E+02 0.788E+00 0.345E+00 -.564E-01 -.683E-04 0.368E-04 0.439E-04
0.382E+02 0.174E+02 -.229E+02 -.408E+02 -.168E+02 0.240E+02 0.248E+01 -.142E+00 -.109E+01 -.261E-04 -.175E-04 0.177E-04
0.619E+02 -.105E+02 -.591E+02 -.738E+02 0.844E+01 0.666E+02 0.119E+02 0.243E+01 -.749E+01 0.218E-03 0.755E-04 -.128E-04
0.178E+02 -.233E+03 0.336E+03 -.125E+02 0.258E+03 -.378E+03 -.535E+01 -.252E+02 0.423E+02 0.100E-04 0.585E-04 -.215E-04
-.162E+03 -.228E+03 -.300E+03 0.188E+03 0.253E+03 0.333E+03 -.265E+02 -.258E+02 -.330E+02 0.113E-03 -.217E-04 0.884E-04
0.379E+03 -.120E+03 -.112E+03 -.427E+03 0.118E+03 0.125E+03 0.483E+02 0.226E+01 -.130E+02 -.208E-03 -.310E-04 0.495E-04
0.372E+03 0.536E+02 -.208E+03 -.415E+03 -.433E+02 0.231E+03 0.427E+02 -.103E+02 -.225E+02 -.226E-03 0.141E-04 0.166E-03
-.641E+02 0.273E+03 -.322E+03 0.870E+02 -.308E+03 0.349E+03 -.227E+02 0.350E+02 -.278E+02 0.784E-04 -.594E-04 -.390E-04
-.405E+03 -.156E+03 0.105E+03 0.445E+03 0.162E+03 -.118E+03 -.401E+02 -.633E+01 0.137E+02 0.451E-03 -.172E-04 0.319E-04
0.223E+03 0.194E+03 0.346E+03 -.233E+03 -.216E+03 -.388E+03 0.104E+02 0.218E+02 0.428E+02 -.156E-04 -.854E-04 -.112E-03
-.598E+02 0.580E+02 0.398E+03 0.367E+02 -.481E+02 -.426E+03 0.232E+02 -.101E+02 0.267E+02 0.186E-03 -.520E-04 0.106E-03
-.445E+03 0.203E+03 -.142E+03 0.473E+03 -.215E+03 0.166E+03 -.271E+02 0.118E+02 -.240E+02 0.122E-04 0.154E-03 0.899E-04
-----------------------------------------------------------------------------------------------
-.181E+02 0.428E+01 0.357E+01 0.000E+00 0.284E-13 0.171E-12 0.181E+02 -.426E+01 -.358E+01 0.525E-03 0.551E-04 0.408E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02846 7.46765 5.43166 0.159983 -0.305985 -0.004331
2.95820 4.18977 5.37323 -0.144532 0.483007 -0.043636
3.60401 5.81858 5.29789 0.022329 0.369391 -0.009980
3.19088 8.26524 4.06516 -0.080284 -0.209857 0.087349
3.87170 8.28759 6.50240 -0.153981 -0.207952 -0.033917
1.50051 7.39894 5.84396 0.030808 0.088612 0.018735
1.58674 4.53643 6.09285 -0.188561 -0.062298 0.019811
3.70375 3.10157 6.25030 0.182542 0.250064 0.047414
4.95816 6.08974 4.82412 -0.167409 -0.241981 0.128725
2.63179 3.50014 3.97732 -0.130044 0.169759 -0.018703
5.10190 3.74977 3.95718 0.014330 -0.233524 -0.354150
6.10794 3.32209 4.85665 0.454818 -0.099237 0.162682
-----------------------------------------------------------------------------------
total drift: 0.003966 0.019686 -0.014353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4035892827 eV
energy without entropy= -59.4151855951 energy(sigma->0) = -59.40745472
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.621 0.940 0.497 2.058
2 0.620 0.939 0.497 2.056
3 0.980 2.067 0.019 3.065
4 1.475 3.747 0.006 5.228
5 1.475 3.747 0.006 5.227
6 1.475 3.748 0.006 5.230
7 1.475 3.751 0.006 5.231
8 1.475 3.749 0.006 5.230
9 1.492 3.638 0.010 5.140
10 1.475 3.748 0.006 5.229
11 1.510 3.548 0.011 5.069
12 1.511 3.536 0.011 5.058
--------------------------------------------------
tot 15.58 37.16 1.08 53.82
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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): 176.309
User time (sec): 175.477
System time (sec): 0.832
Elapsed time (sec): 176.833
Maximum memory used (kb): 913772.
Average memory used (kb): N/A
Minor page faults: 167976
Major page faults: 0
Voluntary context switches: 4879