./iterations/neb0_image04_iter23_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 00:10:03
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 0.310 0.757 0.539- 6 1.57 5 1.58 4 1.59 3 1.81
2 0.319 0.392 0.525- 8 1.58 7 1.58 10 1.59 11 1.83 3 2.06
3 0.377 0.590 0.523- 9 1.43 1 1.81 2 2.06
4 0.318 0.842 0.405- 1 1.59
5 0.385 0.843 0.648- 1 1.58
6 0.159 0.738 0.579- 1 1.57
7 0.193 0.446 0.605- 2 1.58
8 0.354 0.272 0.621- 2 1.58
9 0.508 0.634 0.486- 3 1.43
10 0.251 0.324 0.398- 2 1.59
11 0.465 0.408 0.416- 12 1.69 2 1.83
12 0.584 0.326 0.503- 11 1.69
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)
0.309537410 0.756845340 0.538515640
0.318964530 0.392051390 0.524902520
0.377342110 0.589887720 0.522949040
0.318396350 0.842230520 0.405144190
0.384613830 0.843362730 0.647976370
0.159162540 0.738268540 0.579019550
0.193108130 0.445749360 0.604833900
0.354301590 0.271922100 0.621090370
0.508315760 0.634299890 0.486434390
0.251246830 0.324250680 0.397546300
0.465105210 0.408058380 0.415895720
0.584309450 0.325825150 0.502962750
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)
0.30953741 0.75684534 0.53851564
0.31896453 0.39205139 0.52490252
0.37734211 0.58988772 0.52294904
0.31839635 0.84223052 0.40514419
0.38461383 0.84336273 0.64797637
0.15916254 0.73826854 0.57901955
0.19310813 0.44574936 0.60483390
0.35430159 0.27192210 0.62109037
0.50831576 0.63429989 0.48643439
0.25124683 0.32425068 0.39754630
0.46510521 0.40805838 0.41589572
0.58430945 0.32582515 0.50296275
position of ions in cartesian coordinates (Angst):
3.09537410 7.56845340 5.38515640
3.18964530 3.92051390 5.24902520
3.77342110 5.89887720 5.22949040
3.18396350 8.42230520 4.05144190
3.84613830 8.43362730 6.47976370
1.59162540 7.38268540 5.79019550
1.93108130 4.45749360 6.04833900
3.54301590 2.71922100 6.21090370
5.08315760 6.34299890 4.86434390
2.51246830 3.24250680 3.97546300
4.65105210 4.08058380 4.15895720
5.84309450 3.25825150 5.02962750
--------------------------------------------------------------------------------------------------------
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 241662. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1614. 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 2263
Maximum index for augmentation-charges 4053 (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 : 912
total energy-change (2. order) : 0.7943856E+03 (-0.2588700E+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 = 1868.84470883
-Hartree energ DENC = -7373.12642217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25173845
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00271514
eigenvalues EBANDS = -449.39558017
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.38559845 eV
energy without entropy = 794.38831359 energy(sigma->0) = 794.38650350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6889030E+03 (-0.6697843E+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 = 1868.84470883
-Hartree energ DENC = -7373.12642217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25173845
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00147570
eigenvalues EBANDS = -1138.30282068
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.48254879 eV
energy without entropy = 105.48107309 energy(sigma->0) = 105.48205689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.1642404E+03 (-0.1638258E+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 = 1868.84470883
-Hartree energ DENC = -7373.12642217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25173845
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01471955
eigenvalues EBANDS = -1302.55644778
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.75783446 eV
energy without entropy = -58.77255401 energy(sigma->0) = -58.76274098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4314076E+01 (-0.4288662E+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 = 1868.84470883
-Hartree energ DENC = -7373.12642217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25173845
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.04809147
eigenvalues EBANDS = -1306.90389548
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.07191024 eV
energy without entropy = -63.12000171 energy(sigma->0) = -63.08794073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.9876851E-01 (-0.9858533E-01)
number of electron 75.9999738 magnetization
augmentation part 11.9983500 magnetization
Broyden mixing:
rms(total) = 0.18951E+01 rms(broyden)= 0.18911E+01
rms(prec ) = 0.22434E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7373.12642217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25173845
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.04774417
eigenvalues EBANDS = -1307.00231669
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.17067875 eV
energy without entropy = -63.21842292 energy(sigma->0) = -63.18659348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) : 0.2594336E+01 (-0.4865199E+01)
number of electron 75.9999773 magnetization
augmentation part 11.0441454 magnetization
Broyden mixing:
rms(total) = 0.15084E+01 rms(broyden)= 0.15039E+01
rms(prec ) = 0.18051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
0.6994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7469.20233074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67762208
PAW double counting = 6460.74109484 -6475.35618364
entropy T*S EENTRO = 0.02580325
eigenvalues EBANDS = -1212.03956077
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.57634235 eV
energy without entropy = -60.60214560 energy(sigma->0) = -60.58494344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1399738E+01 (-0.2163783E+01)
number of electron 75.9999732 magnetization
augmentation part 11.4045148 magnetization
Broyden mixing:
rms(total) = 0.12335E+01 rms(broyden)= 0.12251E+01
rms(prec ) = 0.17457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8592
1.3814 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7467.67380133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67621873
PAW double counting = 7099.40437661 -7112.96299378
entropy T*S EENTRO = 0.01163289
eigenvalues EBANDS = -1213.20925014
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.17660441 eV
energy without entropy = -59.18823730 energy(sigma->0) = -59.18048204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1748214E+00 (-0.3315510E+01)
number of electron 75.9999770 magnetization
augmentation part 11.0078290 magnetization
Broyden mixing:
rms(total) = 0.87334E+00 rms(broyden)= 0.86361E+00
rms(prec ) = 0.11520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9437
1.6015 0.9738 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7482.33999233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64347799
PAW double counting = 8000.67524629 -8013.81975449
entropy T*S EENTRO = 0.02882209
eigenvalues EBANDS = -1200.11643797
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.35142580 eV
energy without entropy = -59.38024789 energy(sigma->0) = -59.36103317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.8006963E+00 (-0.1325214E+00)
number of electron 75.9999766 magnetization
augmentation part 11.0615030 magnetization
Broyden mixing:
rms(total) = 0.62630E+00 rms(broyden)= 0.62578E+00
rms(prec ) = 0.85252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
1.8497 1.0577 0.2728 0.6094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7481.21994852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68063806
PAW double counting = 8450.32858943 -8462.82578678
entropy T*S EENTRO = 0.01164995
eigenvalues EBANDS = -1201.10308425
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.55072950 eV
energy without entropy = -58.56237945 energy(sigma->0) = -58.55461282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1604753E+00 (-0.3576921E+00)
number of electron 75.9999745 magnetization
augmentation part 11.2316559 magnetization
Broyden mixing:
rms(total) = 0.53672E+00 rms(broyden)= 0.52858E+00
rms(prec ) = 0.76725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
2.1280 0.9524 0.9524 0.2828 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7482.55395729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77570889
PAW double counting = 8671.60660687 -8683.84877360
entropy T*S EENTRO = 0.04335515
eigenvalues EBANDS = -1199.99040681
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.39025417 eV
energy without entropy = -58.43360932 energy(sigma->0) = -58.40470589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.5081953E-01 (-0.3395301E+00)
number of electron 75.9999764 magnetization
augmentation part 11.0757934 magnetization
Broyden mixing:
rms(total) = 0.40458E+00 rms(broyden)= 0.39898E+00
rms(prec ) = 0.56871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
2.5598 1.6009 1.0736 0.6171 0.2961 0.3687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7483.85355158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85449044
PAW double counting = 8777.36273095 -8789.48868491
entropy T*S EENTRO = 0.01665930
eigenvalues EBANDS = -1198.90993051
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.44107370 eV
energy without entropy = -58.45773300 energy(sigma->0) = -58.44662680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) : 0.8213592E-01 (-0.5943797E-01)
number of electron 75.9999755 magnetization
augmentation part 11.1423809 magnetization
Broyden mixing:
rms(total) = 0.43905E-01 rms(broyden)= 0.37253E-01
rms(prec ) = 0.48886E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
2.5475 1.7412 1.0405 0.7034 0.7034 0.2962 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.37997697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88814763
PAW double counting = 8788.22501361 -8800.25900661
entropy T*S EENTRO = 0.04321382
eigenvalues EBANDS = -1198.45354189
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.35893778 eV
energy without entropy = -58.40215160 energy(sigma->0) = -58.37334239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.2083115E-01 (-0.1235064E-02)
number of electron 75.9999756 magnetization
augmentation part 11.1356183 magnetization
Broyden mixing:
rms(total) = 0.28648E-01 rms(broyden)= 0.28598E-01
rms(prec ) = 0.41940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
2.4952 2.0375 0.9982 0.9982 0.6876 0.6876 0.2967 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.57183602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88871598
PAW double counting = 8774.85579030 -8786.88264266
entropy T*S EENTRO = 0.04284543
eigenvalues EBANDS = -1198.28985460
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.37976893 eV
energy without entropy = -58.42261437 energy(sigma->0) = -58.39405074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2344248E-02 (-0.1112284E-02)
number of electron 75.9999755 magnetization
augmentation part 11.1476676 magnetization
Broyden mixing:
rms(total) = 0.39382E-01 rms(broyden)= 0.38875E-01
rms(prec ) = 0.57362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
2.2950 2.2950 1.1875 0.9957 0.9957 0.7458 0.7458 0.2967 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.53631261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88200215
PAW double counting = 8755.26943115 -8767.29040425
entropy T*S EENTRO = 0.04080076
eigenvalues EBANDS = -1198.32484298
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38211318 eV
energy without entropy = -58.42291394 energy(sigma->0) = -58.39571343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) :-0.1822805E-02 (-0.1795258E-02)
number of electron 75.9999757 magnetization
augmentation part 11.1326869 magnetization
Broyden mixing:
rms(total) = 0.46896E-01 rms(broyden)= 0.46415E-01
rms(prec ) = 0.66810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.7939 2.3881 1.3584 0.2968 0.3623 0.9259 0.9259 0.8637 0.8637 0.6621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.70155841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88971481
PAW double counting = 8748.68872468 -8760.71036210
entropy T*S EENTRO = 0.04372176
eigenvalues EBANDS = -1198.17138935
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38393599 eV
energy without entropy = -58.42765774 energy(sigma->0) = -58.39850990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) :-0.4950775E-02 (-0.6626430E-02)
number of electron 75.9999753 magnetization
augmentation part 11.1613917 magnetization
Broyden mixing:
rms(total) = 0.12347E+00 rms(broyden)= 0.12260E+00
rms(prec ) = 0.17762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
2.7428 2.2314 1.5251 1.2690 0.9686 0.9686 0.7094 0.7094 0.2968 0.3612
0.4734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.69092395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88601269
PAW double counting = 8740.22517321 -8752.24127868
entropy T*S EENTRO = 0.03824302
eigenvalues EBANDS = -1198.18332566
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38888676 eV
energy without entropy = -58.42712978 energy(sigma->0) = -58.40163443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.7113884E-02 (-0.2753864E-02)
number of electron 75.9999755 magnetization
augmentation part 11.1428596 magnetization
Broyden mixing:
rms(total) = 0.17505E-01 rms(broyden)= 0.15917E-01
rms(prec ) = 0.23595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
2.8679 2.2592 2.0046 1.1415 1.0819 1.0819 0.8796 0.7405 0.7405 0.2968
0.3613 0.4815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.73570463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88924895
PAW double counting = 8744.97028908 -8756.98579494
entropy T*S EENTRO = 0.04144608
eigenvalues EBANDS = -1198.13847003
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38177288 eV
energy without entropy = -58.42321896 energy(sigma->0) = -58.39558824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.5272305E-02 (-0.1597205E-03)
number of electron 75.9999756 magnetization
augmentation part 11.1390118 magnetization
Broyden mixing:
rms(total) = 0.89432E-02 rms(broyden)= 0.81459E-02
rms(prec ) = 0.11539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
3.7866 2.6700 2.0668 1.3775 1.3775 0.9523 0.9523 0.7949 0.7126 0.7126
0.2968 0.3614 0.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.75052546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88501482
PAW double counting = 8744.92266627 -8756.93793034
entropy T*S EENTRO = 0.04219168
eigenvalues EBANDS = -1198.12567477
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38704518 eV
energy without entropy = -58.42923687 energy(sigma->0) = -58.40110908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.1255032E-02 (-0.3751169E-04)
number of electron 75.9999756 magnetization
augmentation part 11.1408443 magnetization
Broyden mixing:
rms(total) = 0.33897E-02 rms(broyden)= 0.33754E-02
rms(prec ) = 0.52536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
4.9281 2.6626 2.3734 1.7061 1.1931 1.0561 1.0561 0.8815 0.8815 0.7332
0.7332 0.2968 0.3614 0.4970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.76349980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88284168
PAW double counting = 8745.00901908 -8757.02623200
entropy T*S EENTRO = 0.04179301
eigenvalues EBANDS = -1198.10943480
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38830021 eV
energy without entropy = -58.43009322 energy(sigma->0) = -58.40223122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.2438448E-03 (-0.4282235E-05)
number of electron 75.9999756 magnetization
augmentation part 11.1403231 magnetization
Broyden mixing:
rms(total) = 0.90062E-03 rms(broyden)= 0.87443E-03
rms(prec ) = 0.14048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
6.3011 2.8741 2.4185 2.0840 1.3333 1.3333 1.0080 1.0080 0.8988 0.8988
0.7324 0.7324 0.2968 0.3614 0.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.77538140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88242621
PAW double counting = 8746.51375183 -8758.53168289
entropy T*S EENTRO = 0.04186079
eigenvalues EBANDS = -1198.09673121
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38854406 eV
energy without entropy = -58.43040485 energy(sigma->0) = -58.40249766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1272431E-03 (-0.1001798E-05)
number of electron 75.9999756 magnetization
augmentation part 11.1401614 magnetization
Broyden mixing:
rms(total) = 0.29435E-03 rms(broyden)= 0.26540E-03
rms(prec ) = 0.46907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5718
6.9583 3.0237 2.6909 2.1309 1.6032 1.3030 1.0986 1.0986 0.2968 0.3614
0.8911 0.8911 0.7306 0.7306 0.8422 0.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.78100184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88229918
PAW double counting = 8746.29603917 -8758.31448892
entropy T*S EENTRO = 0.04189984
eigenvalues EBANDS = -1198.09063134
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38867130 eV
energy without entropy = -58.43057114 energy(sigma->0) = -58.40263791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.5970558E-04 (-0.8798845E-06)
number of electron 75.9999756 magnetization
augmentation part 11.1399377 magnetization
Broyden mixing:
rms(total) = 0.14489E-02 rms(broyden)= 0.14404E-02
rms(prec ) = 0.21104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6364
7.3911 3.4139 2.4481 2.2458 2.2458 1.2785 1.2785 1.1312 1.1312 0.2968
0.3614 0.8968 0.8968 0.8442 0.7303 0.7303 0.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.78264449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88223346
PAW double counting = 8746.18633667 -8758.20453728
entropy T*S EENTRO = 0.04195139
eigenvalues EBANDS = -1198.08928337
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38873101 eV
energy without entropy = -58.43068240 energy(sigma->0) = -58.40271480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 529
total energy-change (2. order) :-0.2306932E-04 (-0.4102489E-06)
number of electron 75.9999756 magnetization
augmentation part 11.1401164 magnetization
Broyden mixing:
rms(total) = 0.45903E-03 rms(broyden)= 0.45419E-03
rms(prec ) = 0.66549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
7.7171 3.6553 2.6801 2.4711 1.6972 1.6972 1.3016 1.2088 1.2088 0.2968
0.3614 0.9262 0.9262 0.9144 0.9144 0.7309 0.7309 0.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.78258993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88211993
PAW double counting = 8746.15608966 -8758.17418796
entropy T*S EENTRO = 0.04191634
eigenvalues EBANDS = -1198.08931474
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38875408 eV
energy without entropy = -58.43067042 energy(sigma->0) = -58.40272619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.1320740E-04 (-0.4866864E-06)
number of electron 75.9999756 magnetization
augmentation part 11.1403313 magnetization
Broyden mixing:
rms(total) = 0.86164E-03 rms(broyden)= 0.85076E-03
rms(prec ) = 0.12260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
7.9141 4.0523 2.8584 2.6399 2.1745 1.6735 1.2361 1.2361 1.2848 1.2848
0.2968 0.3614 0.9184 0.9184 0.8992 0.8992 0.7308 0.7308 0.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.78421760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88215884
PAW double counting = 8746.04460803 -8758.06268955
entropy T*S EENTRO = 0.04187193
eigenvalues EBANDS = -1198.08771156
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38876728 eV
energy without entropy = -58.43063922 energy(sigma->0) = -58.40272459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 499
total energy-change (2. order) :-0.4386005E-05 (-0.3262269E-06)
number of electron 75.9999756 magnetization
augmentation part 11.1403313 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.84470883
-Hartree energ DENC = -7484.78519875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88219303
PAW double counting = 8746.09355425 -8758.11157499
entropy T*S EENTRO = 0.04190839
eigenvalues EBANDS = -1198.08686622
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.38877167 eV
energy without entropy = -58.43068006 energy(sigma->0) = -58.40274113
--------------------------------------------------------------------------------------------------------
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 -96.2986 2 -96.1472 3 -76.6892 4 -86.0688 5 -86.1134
6 -86.1357 7 -85.3865 8 -85.3777 9 -87.4938 10 -85.1305
11 -87.2652 12 -85.3458
E-fermi : -7.2538 XC(G=0): -2.1833 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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45 1.1810 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -30.7854 2.00000
4 -30.1290 2.00000
5 -30.0842 2.00000
6 -30.0100 2.00000
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24 -10.9758 2.00000
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45 1.2627 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -31.0926 2.00000
3 -30.7850 2.00000
4 -30.1293 2.00000
5 -30.0844 2.00000
6 -30.0101 2.00000
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14 -13.2229 2.00000
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23 -11.0089 2.00000
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38 -7.4556 2.05208
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45 1.3518 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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2 -31.0923 2.00000
3 -30.7851 2.00000
4 -30.1293 2.00000
5 -30.0842 2.00000
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45 1.1506 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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2 -31.0925 2.00000
3 -30.7854 2.00000
4 -30.1292 2.00000
5 -30.0843 2.00000
6 -30.0097 2.00000
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10 -20.9314 2.00000
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14 -13.2226 2.00000
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22 -11.2743 2.00000
23 -11.0099 2.00000
24 -10.9760 2.00000
25 -10.8538 2.00000
26 -10.4729 2.00000
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29 -10.2891 2.00000
30 -10.0514 2.00000
31 -9.8994 2.00000
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33 -9.2734 2.00000
34 -9.0682 2.00000
35 -8.8968 2.00000
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38 -7.4548 2.05130
39 -7.0534 -0.05065
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -30.7853 2.00000
4 -30.1289 2.00000
5 -30.0842 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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44 1.0692 0.00000
45 1.1703 0.00000
--------------------------------------------------------------------------------------------------------
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
19.913 27.792 -0.002 -0.001 0.006 -0.004 -0.001 0.011
27.792 38.792 -0.003 -0.001 0.008 -0.006 -0.002 0.015
-0.002 -0.003 4.385 -0.000 0.001 8.183 -0.001 0.002
-0.001 -0.001 -0.000 4.388 -0.000 -0.001 8.189 -0.001
0.006 0.008 0.001 -0.000 4.390 0.002 -0.001 8.192
-0.004 -0.006 8.183 -0.001 0.002 15.281 -0.001 0.003
-0.001 -0.002 -0.001 8.189 -0.001 -0.001 15.291 -0.001
0.011 0.015 0.002 -0.001 8.192 0.003 -0.001 15.296
total augmentation occupancy for first ion, spin component: 1
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1.465 -0.979 5.406 -0.197 0.735 -1.740 0.084 -0.313
0.281 -0.179 -0.197 6.053 -0.001 0.084 -2.061 0.001
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0.411 -0.252 -0.313 0.001 -2.091 0.131 -0.001 0.748
------------------------ 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 562.93138 2703.61287 -1397.70438 -166.33096 7.05785 -365.24371
Hartree 2322.50504 4479.42514 682.85443 -149.55813 33.37025 -270.68128
E(xc) -406.95256 -407.49332 -408.01844 0.15193 -0.04072 -0.37853
Local -3944.66611 -8294.14937 -383.05720 315.47539 -53.67877 636.06294
n-local -303.43874 -308.57612 -306.48338 -2.23673 -2.47220 1.98316
augment 146.89501 153.96046 151.44774 0.95716 2.65257 -1.32718
Kinetic 1595.49069 1637.86550 1630.32901 -1.78037 13.80703 0.77196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1566523 -15.2761992 -10.5535857 -3.3217174 0.6959990 1.1873723
in kB -11.4662261 -24.4751801 -16.9087158 -5.3219803 1.1151139 1.9023811
external PRESSURE = -17.6167073 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.178E+02 -.266E+02 -.766E+01 -.205E+02 0.284E+02 0.821E+01 0.256E+01 -.149E+01 -.662E+00 -.889E-03 0.197E-02 0.147E-03
0.827E+01 -.119E+02 -.216E+02 -.178E+02 0.369E+01 0.234E+02 0.989E+01 0.853E+01 -.285E+01 0.134E-02 -.235E-02 -.873E-03
0.770E+02 -.260E+01 -.563E+02 -.918E+02 -.106E+02 0.639E+02 0.148E+02 0.133E+02 -.750E+01 0.322E-03 -.240E-02 -.536E-03
0.300E+02 -.215E+03 0.336E+03 -.275E+02 0.244E+03 -.378E+03 -.245E+01 -.285E+02 0.417E+02 -.173E-03 0.239E-02 -.108E-02
-.145E+03 -.212E+03 -.307E+03 0.168E+03 0.241E+03 0.342E+03 -.234E+02 -.291E+02 -.345E+02 0.302E-03 0.243E-02 0.101E-02
0.390E+03 -.784E+02 -.111E+03 -.440E+03 0.724E+02 0.124E+03 0.495E+02 0.593E+01 -.134E+02 -.193E-02 0.101E-02 0.462E-03
0.367E+03 -.519E+01 -.238E+03 -.406E+03 0.190E+02 0.263E+03 0.389E+02 -.129E+02 -.246E+02 -.128E-02 -.231E-02 0.271E-03
-.275E+02 0.292E+03 -.316E+03 0.373E+02 -.331E+03 0.346E+03 -.883E+01 0.390E+02 -.300E+02 0.236E-02 -.496E-03 -.138E-02
-.440E+03 -.170E+03 0.879E+02 0.482E+03 0.179E+03 -.997E+02 -.427E+02 -.100E+02 0.121E+02 0.592E-02 -.993E-03 -.201E-02
0.267E+03 0.196E+03 0.348E+03 -.288E+03 -.217E+03 -.386E+03 0.201E+02 0.219E+02 0.378E+02 0.183E-02 -.961E-03 -.464E-03
-.157E+03 0.230E+02 0.364E+03 0.171E+03 -.160E+02 -.388E+03 -.150E+02 -.708E+01 0.237E+02 0.630E-02 -.695E-02 0.204E-02
-.421E+03 0.205E+03 -.743E+02 0.432E+03 -.212E+03 0.800E+02 -.102E+02 0.667E+01 -.554E+01 -.174E-02 0.563E-03 -.209E-02
-----------------------------------------------------------------------------------------------
-.332E+02 -.627E+01 0.382E+01 0.000E+00 0.000E+00 0.568E-13 0.332E+02 0.628E+01 -.382E+01 0.123E-01 -.809E-02 -.450E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.09537 7.56845 5.38516 -0.184114 0.271058 -0.120109
3.18965 3.92051 5.24903 0.323660 0.354111 -1.049770
3.77342 5.89888 5.22949 0.044246 0.159945 0.113945
3.18396 8.42231 4.05144 0.097438 -0.471575 -0.055014
3.84614 8.43363 6.47976 0.112052 -0.470677 0.057042
1.59163 7.38269 5.79020 -0.413958 -0.096235 0.124585
1.93108 4.45749 6.04834 -0.641597 0.919986 0.285864
3.54302 2.71922 6.21090 0.963115 0.047120 0.295399
5.08316 6.34300 4.86434 -0.188467 -0.448871 0.250888
2.51247 3.24251 3.97546 -0.510064 0.217555 -0.359371
4.65105 4.08058 4.15896 -0.444199 -0.126305 0.341841
5.84309 3.25825 5.02963 0.841889 -0.356111 0.114701
-----------------------------------------------------------------------------------
total drift: 0.007896 0.007299 -0.004389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.3887716693 eV
energy without entropy= -58.4306800556 energy(sigma->0) = -58.40274113
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.626 0.939 0.497 2.062
2 0.595 0.882 0.492 1.970
3 1.034 1.901 0.021 2.955
4 1.476 3.744 0.006 5.226
5 1.476 3.743 0.006 5.226
6 1.476 3.752 0.006 5.234
7 1.475 3.757 0.006 5.239
8 1.476 3.752 0.006 5.234
9 1.497 3.625 0.011 5.133
10 1.475 3.754 0.006 5.235
11 1.504 3.605 0.006 5.115
12 1.508 3.537 0.003 5.048
--------------------------------------------------
tot 15.62 36.99 1.07 53.67
total amount of memory used by VASP MPI-rank0 241662. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1614. 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): 193.875
User time (sec): 192.892
System time (sec): 0.984
Elapsed time (sec): 194.203
Maximum memory used (kb): 913132.
Average memory used (kb): N/A
Minor page faults: 188866
Major page faults: 0
Voluntary context switches: 4081