./iterations/neb0_image08_iter27_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 00:23:56
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 0.316 0.760 0.523- 4 1.57 6 1.57 5 1.57 3 1.84
2 0.337 0.323 0.537- 12 1.60 8 1.60 10 1.63 7 1.66
3 0.424 0.612 0.520- 9 1.39 11 1.48 1 1.84
4 0.317 0.852 0.396- 1 1.57
5 0.386 0.838 0.641- 1 1.57
6 0.169 0.729 0.570- 1 1.57
7 0.242 0.441 0.605- 2 1.66
8 0.318 0.199 0.638- 2 1.60
9 0.544 0.671 0.481- 3 1.39
10 0.271 0.300 0.390- 2 1.63
11 0.403 0.516 0.409- 3 1.48
12 0.497 0.332 0.536- 2 1.60
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)
0.315834940 0.759964490 0.523462620
0.336940400 0.323061060 0.537274580
0.424238790 0.611605200 0.520461840
0.316874620 0.851783230 0.396063550
0.386383000 0.837596870 0.640866990
0.168862630 0.728851160 0.570102030
0.241943170 0.440697900 0.604878470
0.317925740 0.199420260 0.637815530
0.543926250 0.670881030 0.480916790
0.271019670 0.300452880 0.390209990
0.403482560 0.516271150 0.409301770
0.496971950 0.332166570 0.535916560
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)
0.31583494 0.75996449 0.52346262
0.33694040 0.32306106 0.53727458
0.42423879 0.61160520 0.52046184
0.31687462 0.85178323 0.39606355
0.38638300 0.83759687 0.64086699
0.16886263 0.72885116 0.57010203
0.24194317 0.44069790 0.60487847
0.31792574 0.19942026 0.63781553
0.54392625 0.67088103 0.48091679
0.27101967 0.30045288 0.39020999
0.40348256 0.51627115 0.40930177
0.49697195 0.33216657 0.53591656
position of ions in cartesian coordinates (Angst):
3.15834940 7.59964490 5.23462620
3.36940400 3.23061060 5.37274580
4.24238790 6.11605200 5.20461840
3.16874620 8.51783230 3.96063550
3.86383000 8.37596870 6.40866990
1.68862630 7.28851160 5.70102030
2.41943170 4.40697900 6.04878470
3.17925740 1.99420260 6.37815530
5.43926250 6.70881030 4.80916790
2.71019670 3.00452880 3.90209990
4.03482560 5.16271150 4.09301770
4.96971950 3.32166570 5.35916560
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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 2269
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7943010E+03 (-0.2596093E+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 = 1981.46339586
-Hartree energ DENC = -7479.82317847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62925199
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01695747
eigenvalues EBANDS = -455.79926402
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.30103149 eV
energy without entropy = 794.28407401 energy(sigma->0) = 794.29537900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6915639E+03 (-0.6734864E+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 = 1981.46339586
-Hartree energ DENC = -7479.82317847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62925199
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00715416
eigenvalues EBANDS = -1147.35333771
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.73715449 eV
energy without entropy = 102.73000032 energy(sigma->0) = 102.73476976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.1654765E+03 (-0.1650912E+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 = 1981.46339586
-Hartree energ DENC = -7479.82317847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62925199
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00643910
eigenvalues EBANDS = -1312.82914488
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.73936775 eV
energy without entropy = -62.74580685 energy(sigma->0) = -62.74151412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.4862437E+01 (-0.4845927E+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 = 1981.46339586
-Hartree energ DENC = -7479.82317847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62925199
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01163954
eigenvalues EBANDS = -1317.69678261
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.60180504 eV
energy without entropy = -67.61344458 energy(sigma->0) = -67.60568489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.6192642E-01 (-0.6169429E-01)
number of electron 76.0000366 magnetization
augmentation part 12.0601452 magnetization
Broyden mixing:
rms(total) = 0.19259E+01 rms(broyden)= 0.19215E+01
rms(prec ) = 0.22284E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7479.82317847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62925199
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1317.75866588
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.66373146 eV
energy without entropy = -67.67532785 energy(sigma->0) = -67.66759692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.4755223E+01 (-0.1894559E+01)
number of electron 76.0000339 magnetization
augmentation part 11.2144619 magnetization
Broyden mixing:
rms(total) = 0.10448E+01 rms(broyden)= 0.10440E+01
rms(prec ) = 0.10983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
1.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7577.49787005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18803074
PAW double counting = 6488.23427233 -6502.93073250
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1219.10970542
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.90850887 eV
energy without entropy = -62.92010524 energy(sigma->0) = -62.91237433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1558804E+00 (-0.1048693E+00)
number of electron 76.0000338 magnetization
augmentation part 11.1889831 magnetization
Broyden mixing:
rms(total) = 0.39850E+00 rms(broyden)= 0.39846E+00
rms(prec ) = 0.43393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
1.0689 1.5753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7587.29311334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94351886
PAW double counting = 7809.99832228 -7823.29079014
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1211.31806212
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75262844 eV
energy without entropy = -62.76422480 energy(sigma->0) = -62.75649389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.9331233E-02 (-0.9446047E-02)
number of electron 76.0000338 magnetization
augmentation part 11.1926317 magnetization
Broyden mixing:
rms(total) = 0.13939E+00 rms(broyden)= 0.13938E+00
rms(prec ) = 0.15726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
2.3573 1.0701 1.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7592.76224624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34583491
PAW double counting = 8513.00542777 -8525.48355931
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1207.05625034
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.74329720 eV
energy without entropy = -62.75489356 energy(sigma->0) = -62.74716266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7690319E-02 (-0.2143099E-02)
number of electron 76.0000338 magnetization
augmentation part 11.1867723 magnetization
Broyden mixing:
rms(total) = 0.32210E-01 rms(broyden)= 0.32196E-01
rms(prec ) = 0.41421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
2.4084 1.6067 1.0036 1.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7597.65396343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68336593
PAW double counting = 8891.13905036 -8903.21590403
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1202.91103235
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75098752 eV
energy without entropy = -62.76258389 energy(sigma->0) = -62.75485298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1224711E-02 (-0.6878148E-03)
number of electron 76.0000338 magnetization
augmentation part 11.1845671 magnetization
Broyden mixing:
rms(total) = 0.16695E-01 rms(broyden)= 0.16677E-01
rms(prec ) = 0.23399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
2.4486 1.8161 0.9649 0.9649 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7598.82631032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73180078
PAW double counting = 8863.65141695 -8875.70441439
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1201.81220127
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75221223 eV
energy without entropy = -62.76380860 energy(sigma->0) = -62.75607769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.7382952E-03 (-0.1026276E-03)
number of electron 76.0000338 magnetization
augmentation part 11.1859968 magnetization
Broyden mixing:
rms(total) = 0.76673E-02 rms(broyden)= 0.76623E-02
rms(prec ) = 0.14514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
2.5082 1.9894 0.9591 0.9591 1.0589 1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7599.01794418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73261499
PAW double counting = 8846.40699764 -8858.45215853
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1201.62995647
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75295053 eV
energy without entropy = -62.76454689 energy(sigma->0) = -62.75681598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1028722E-02 (-0.4001294E-04)
number of electron 76.0000338 magnetization
augmentation part 11.1862052 magnetization
Broyden mixing:
rms(total) = 0.31320E-02 rms(broyden)= 0.31288E-02
rms(prec ) = 0.92131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
2.7165 2.3832 1.4462 0.9943 0.9943 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7599.34561878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73941614
PAW double counting = 8830.86513542 -8842.91257046
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1201.30783758
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75397925 eV
energy without entropy = -62.76557561 energy(sigma->0) = -62.75784471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) :-0.1193769E-02 (-0.2392330E-04)
number of electron 76.0000338 magnetization
augmentation part 11.1861291 magnetization
Broyden mixing:
rms(total) = 0.41352E-02 rms(broyden)= 0.41339E-02
rms(prec ) = 0.67027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
3.0660 2.4316 1.9186 1.0782 1.0782 1.0055 0.9632 0.9632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7599.63902682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74329045
PAW double counting = 8820.05632137 -8832.10823157
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1201.01502246
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75517302 eV
energy without entropy = -62.76676938 energy(sigma->0) = -62.75903847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.1198273E-02 (-0.3774253E-04)
number of electron 76.0000338 magnetization
augmentation part 11.1852546 magnetization
Broyden mixing:
rms(total) = 0.18961E-02 rms(broyden)= 0.18933E-02
rms(prec ) = 0.33718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6082
3.4566 2.3801 2.3801 1.3345 1.0341 1.0341 0.8921 0.9813 0.9813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7599.84753530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74621665
PAW double counting = 8827.10916112 -8839.16220512
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1200.80950466
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75637129 eV
energy without entropy = -62.76796766 energy(sigma->0) = -62.76023675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4864645E-03 (-0.7054391E-05)
number of electron 76.0000338 magnetization
augmentation part 11.1856712 magnetization
Broyden mixing:
rms(total) = 0.11344E-02 rms(broyden)= 0.11334E-02
rms(prec ) = 0.20136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
4.1338 2.5980 2.2211 1.3143 1.3143 1.0546 1.0546 0.9785 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7599.86807782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74295411
PAW double counting = 8830.64207829 -8842.69119398
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1200.79011437
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75685776 eV
energy without entropy = -62.76845412 energy(sigma->0) = -62.76072321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 782
total energy-change (2. order) :-0.2425833E-03 (-0.3187583E-05)
number of electron 76.0000338 magnetization
augmentation part 11.1857281 magnetization
Broyden mixing:
rms(total) = 0.75221E-03 rms(broyden)= 0.75129E-03
rms(prec ) = 0.13184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7903
5.4956 2.7539 2.3249 1.7982 1.1642 1.1642 1.0706 1.0706 0.9452 0.9531
0.9531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7599.90407725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74242435
PAW double counting = 8830.58875629 -8842.63846247
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1200.75323728
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75710034 eV
energy without entropy = -62.76869670 energy(sigma->0) = -62.76096580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1681391E-03 (-0.9835480E-06)
number of electron 76.0000338 magnetization
augmentation part 11.1857823 magnetization
Broyden mixing:
rms(total) = 0.38193E-03 rms(broyden)= 0.38167E-03
rms(prec ) = 0.72014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8334
6.2734 2.8506 2.2404 2.2404 1.1733 1.1733 1.2207 0.9440 0.9440 1.0294
1.0294 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7599.90562921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74160687
PAW double counting = 8831.17179309 -8843.22093870
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1200.75159653
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75726848 eV
energy without entropy = -62.76886484 energy(sigma->0) = -62.76113393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) :-0.1131977E-03 (-0.8902739E-06)
number of electron 76.0000338 magnetization
augmentation part 11.1857104 magnetization
Broyden mixing:
rms(total) = 0.34466E-03 rms(broyden)= 0.34444E-03
rms(prec ) = 0.50820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
6.5839 3.0465 2.4511 2.2674 1.6882 1.1477 1.1477 0.9491 0.9491 1.0402
1.0402 1.0399 0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7599.92382448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74227602
PAW double counting = 8830.80641041 -8842.85635327
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1200.73338637
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75738168 eV
energy without entropy = -62.76897804 energy(sigma->0) = -62.76124713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4863304E-04 (-0.3328816E-06)
number of electron 76.0000338 magnetization
augmentation part 11.1856863 magnetization
Broyden mixing:
rms(total) = 0.12288E-03 rms(broyden)= 0.12265E-03
rms(prec ) = 0.21175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9212
7.3425 3.4354 2.6142 2.1975 1.7900 1.4396 1.1557 1.1557 0.9521 0.9521
1.0138 1.0138 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7599.92642510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74250396
PAW double counting = 8830.79662404 -8842.84684702
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1200.73078219
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75743031 eV
energy without entropy = -62.76902667 energy(sigma->0) = -62.76129577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2193374E-04 (-0.1629347E-06)
number of electron 76.0000338 magnetization
augmentation part 11.1857008 magnetization
Broyden mixing:
rms(total) = 0.15060E-03 rms(broyden)= 0.15054E-03
rms(prec ) = 0.19577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
7.4570 3.8222 2.6702 2.3159 1.8543 1.1417 1.1417 1.2704 1.2704 0.9523
0.9523 1.0567 1.0567 0.9406 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7599.92200665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74225108
PAW double counting = 8830.67014012 -8842.72023193
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1200.73510088
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75745224 eV
energy without entropy = -62.76904861 energy(sigma->0) = -62.76131770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 579
total energy-change (2. order) :-0.1010708E-04 (-0.6135479E-07)
number of electron 76.0000338 magnetization
augmentation part 11.1857098 magnetization
Broyden mixing:
rms(total) = 0.42006E-04 rms(broyden)= 0.41913E-04
rms(prec ) = 0.68355E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0035
8.0679 4.2913 2.7842 2.4965 2.0068 1.6310 1.6310 1.1635 1.1635 1.0401
1.0401 0.9531 0.9531 0.9352 0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7599.92018771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74215431
PAW double counting = 8830.50894094 -8842.55899658
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1200.73686933
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75746235 eV
energy without entropy = -62.76905872 energy(sigma->0) = -62.76132781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 563
total energy-change (2. order) :-0.9023849E-05 (-0.4895569E-07)
number of electron 76.0000338 magnetization
augmentation part 11.1857098 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1981.46339586
-Hartree energ DENC = -7599.91930328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74212829
PAW double counting = 8830.48511318 -8842.53516170
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1200.73774388
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.75747138 eV
energy without entropy = -62.76906774 energy(sigma->0) = -62.76133683
--------------------------------------------------------------------------------------------------------
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 -96.1951 2 -96.0026 3 -77.2136 4 -86.2664 5 -85.9580
6 -86.1740 7 -85.3092 8 -85.2920 9 -86.8801 10 -85.4314
11 -86.6485 12 -85.4868
E-fermi : -6.5523 XC(G=0): -2.1607 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.2475 2.00000
2 -30.8500 2.00000
3 -30.3291 2.00000
4 -30.2130 2.00000
5 -30.0115 2.00000
6 -29.9465 2.00000
7 -29.4166 2.00000
8 -29.2440 2.00000
9 -29.0748 2.00000
10 -20.3575 2.00000
11 -14.8563 2.00000
12 -14.2412 2.00000
13 -13.9038 2.00000
14 -13.3798 2.00000
15 -12.7454 2.00000
16 -12.4001 2.00000
17 -12.3241 2.00000
18 -11.9631 2.00000
19 -11.8216 2.00000
20 -11.5757 2.00000
21 -11.2447 2.00000
22 -11.0559 2.00000
23 -10.9973 2.00000
24 -10.7237 2.00000
25 -10.5290 2.00000
26 -10.4900 2.00000
27 -10.2936 2.00000
28 -10.2458 2.00000
29 -10.2378 2.00000
30 -10.1262 2.00000
31 -10.0794 2.00000
32 -9.8964 2.00000
33 -9.8278 2.00000
34 -9.4068 2.00000
35 -9.3363 2.00000
36 -9.2010 2.00000
37 -9.0203 2.00000
38 -6.7192 1.99675
39 -2.5918 -0.00000
40 -1.3403 -0.00000
41 -0.9606 0.00000
42 -0.1156 0.00000
43 0.9526 0.00000
44 1.2729 0.00000
45 1.3852 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-0.003 -0.004 0.003 0.001 8.192 0.006 0.002 15.296
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 -260.79807 3368.81578 -1126.55899 204.84749 -51.96056 -226.31767
Hartree 1625.40025 5061.93312 912.58524 115.92535 -41.86179 -179.24304
E(xc) -408.26806 -408.26043 -408.53965 0.33653 0.04735 -0.14981
Local -2442.27093 -9528.86823 -878.32281 -299.33852 107.90427 398.80482
n-local -304.05350 -309.18482 -306.73378 1.21455 3.03314 -0.95994
augment 149.98044 152.65036 151.02651 -2.37654 -1.85457 0.90248
Kinetic 1608.20537 1631.74762 1623.42758 -17.10015 -16.80714 6.90674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7258631 -11.0879643 -13.0372604 3.5087015 -1.4993019 -0.0564324
in kB -18.7869120 -17.7648851 -20.8880030 5.6215621 -2.4021475 -0.0904146
external PRESSURE = -19.1466001 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
-----------------------------------------------------------------------------------------------
0.411E+02 -.209E+02 0.155E+02 -.410E+02 0.230E+02 -.142E+02 -.519E-01 -.199E+01 -.952E+00 -.144E-04 -.768E-04 0.319E-03
0.222E+02 0.709E+02 -.190E+02 -.225E+02 -.741E+02 0.206E+02 -.794E+00 0.359E+01 -.149E+01 0.162E-03 -.109E-03 0.151E-03
-.850E+01 -.124E+02 -.167E+03 0.518E+00 -.139E+01 0.201E+03 0.779E+01 0.134E+02 -.344E+02 -.162E-03 -.774E-04 0.171E-03
0.578E+02 -.219E+03 0.339E+03 -.575E+02 0.249E+03 -.380E+03 -.374E+00 -.309E+02 0.410E+02 0.284E-04 -.167E-03 0.311E-03
-.128E+03 -.206E+03 -.333E+03 0.150E+03 0.232E+03 0.371E+03 -.224E+02 -.257E+02 -.381E+02 0.183E-04 0.690E-04 0.127E-03
0.407E+03 -.362E+02 -.111E+03 -.455E+03 0.263E+02 0.127E+03 0.481E+02 0.957E+01 -.163E+02 0.535E-04 0.132E-04 0.587E-04
0.302E+03 -.348E+02 -.257E+03 -.329E+03 0.638E+02 0.275E+03 0.274E+02 -.302E+02 -.188E+02 0.102E-03 0.858E-04 -.736E-04
0.710E+02 0.241E+03 -.266E+03 -.760E+02 -.277E+03 0.297E+03 0.467E+01 0.365E+02 -.312E+02 0.129E-04 -.155E-03 0.172E-03
-.514E+03 -.166E+03 0.885E+02 0.558E+03 0.183E+03 -.101E+03 -.437E+02 -.167E+02 0.125E+02 -.525E-04 0.856E-05 0.115E-03
0.205E+03 0.170E+03 0.354E+03 -.224E+03 -.176E+03 -.395E+03 0.199E+02 0.545E+01 0.431E+02 0.660E-04 0.886E-04 0.157E-03
-.357E+02 0.828E+02 0.422E+03 0.341E+02 -.104E+03 -.453E+03 0.102E+01 0.225E+02 0.308E+02 -.319E-04 0.460E-04 0.157E-03
-.413E+03 0.147E+03 -.520E+02 0.462E+03 -.145E+03 0.518E+02 -.490E+02 -.196E+01 0.174E+00 -.817E-05 0.108E-03 0.172E-04
-----------------------------------------------------------------------------------------------
0.741E+01 0.165E+02 0.138E+02 0.000E+00 0.568E-13 0.142E-12 -.740E+01 -.165E+02 -.138E+02 0.175E-03 -.165E-03 0.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.15835 7.59964 5.23463 -0.006616 0.067668 0.410603
3.36940 3.23061 5.37275 -1.094372 0.376926 0.167476
4.24239 6.11605 5.20462 -0.199228 -0.426770 -0.348706
3.16875 8.51783 3.96064 -0.005533 -0.072137 -0.496761
3.86383 8.37597 6.40867 0.225849 0.124437 0.257691
1.68863 7.28851 5.70102 -0.141362 -0.329329 -0.243323
2.41943 4.40698 6.04878 1.255754 -1.187518 -0.567448
3.17926 1.99420 6.37816 -0.312159 0.174692 -0.584949
5.43926 6.70881 4.80917 0.808237 0.389186 -0.089417
2.71020 3.00453 3.90210 0.679305 -0.331593 1.275680
4.03483 5.16271 4.09302 -0.586802 1.187396 0.163198
4.96972 3.32167 5.35917 -0.623074 0.027041 0.055955
-----------------------------------------------------------------------------------
total drift: 0.014088 -0.010141 -0.004765
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.7574713756 eV
energy without entropy= -62.7690677396 energy(sigma->0) = -62.76133683
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.637 0.948 0.498 2.083
2 0.597 0.879 0.477 1.953
3 1.061 1.835 0.038 2.934
4 1.476 3.748 0.006 5.231
5 1.476 3.752 0.006 5.234
6 1.476 3.747 0.006 5.230
7 1.475 3.728 0.005 5.208
8 1.475 3.744 0.006 5.224
9 1.494 3.654 0.013 5.161
10 1.476 3.732 0.005 5.213
11 1.496 3.639 0.009 5.143
12 1.476 3.742 0.006 5.224
--------------------------------------------------
tot 15.62 37.15 1.08 53.84
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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): 186.731
User time (sec): 185.795
System time (sec): 0.936
Elapsed time (sec): 186.862
Maximum memory used (kb): 905628.
Average memory used (kb): N/A
Minor page faults: 174008
Major page faults: 0
Voluntary context switches: 2551