./iterations/neb0_image07_iter78_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 03:23:50
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 0.309 0.764 0.535- 4 1.57 5 1.58 6 1.59 3 1.90
2 0.346 0.334 0.520- 8 1.60 10 1.60 7 1.63 12 1.66 11 2.09
3 0.424 0.613 0.540- 9 1.39 11 1.61 1 1.90
4 0.318 0.833 0.395- 1 1.57
5 0.374 0.849 0.651- 1 1.58
6 0.158 0.732 0.573- 1 1.59
7 0.243 0.447 0.579- 2 1.63
8 0.343 0.235 0.644- 2 1.60
9 0.540 0.670 0.493- 3 1.39
10 0.259 0.274 0.400- 2 1.60
11 0.402 0.508 0.419- 3 1.61 2 2.09
12 0.509 0.314 0.499- 2 1.66
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)
0.308785060 0.763728550 0.535093660
0.345517870 0.334206980 0.519745890
0.423726880 0.612557840 0.539828790
0.318002850 0.833149050 0.395030490
0.374059820 0.849375380 0.651133380
0.158000930 0.731582010 0.572860870
0.242824620 0.446671880 0.578923280
0.342571440 0.234659010 0.644372630
0.540371080 0.670463480 0.492562990
0.259126480 0.274199930 0.399556030
0.402080140 0.508066860 0.419081410
0.509336600 0.314090800 0.499081350
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)
0.30878506 0.76372855 0.53509366
0.34551787 0.33420698 0.51974589
0.42372688 0.61255784 0.53982879
0.31800285 0.83314905 0.39503049
0.37405982 0.84937538 0.65113338
0.15800093 0.73158201 0.57286087
0.24282462 0.44667188 0.57892328
0.34257144 0.23465901 0.64437263
0.54037108 0.67046348 0.49256299
0.25912648 0.27419993 0.39955603
0.40208014 0.50806686 0.41908141
0.50933660 0.31409080 0.49908135
position of ions in cartesian coordinates (Angst):
3.08785060 7.63728550 5.35093660
3.45517870 3.34206980 5.19745890
4.23726880 6.12557840 5.39828790
3.18002850 8.33149050 3.95030490
3.74059820 8.49375380 6.51133380
1.58000930 7.31582010 5.72860870
2.42824620 4.46671880 5.78923280
3.42571440 2.34659010 6.44372630
5.40371080 6.70463480 4.92562990
2.59126480 2.74199930 3.99556030
4.02080140 5.08066860 4.19081410
5.09336600 3.14090800 4.99081350
--------------------------------------------------------------------------------------------------------
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 2268
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 : 920
total energy-change (2. order) : 0.7895345E+03 (-0.2598327E+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 = 1978.79122227
-Hartree energ DENC = -7479.32849168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49796363
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02070309
eigenvalues EBANDS = -458.26077613
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.53448984 eV
energy without entropy = 789.51378675 energy(sigma->0) = 789.52758881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6892887E+03 (-0.6724611E+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 = 1978.79122227
-Hartree energ DENC = -7479.32849168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49796363
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00220393
eigenvalues EBANDS = -1147.53098140
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.24578541 eV
energy without entropy = 100.24358148 energy(sigma->0) = 100.24505076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) :-0.1628783E+03 (-0.1624066E+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 = 1978.79122227
-Hartree energ DENC = -7479.32849168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49796363
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01267432
eigenvalues EBANDS = -1310.41975010
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.63251290 eV
energy without entropy = -62.64518722 energy(sigma->0) = -62.63673767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4685356E+01 (-0.4661406E+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 = 1978.79122227
-Hartree energ DENC = -7479.32849168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49796363
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159685
eigenvalues EBANDS = -1315.10402900
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.31786928 eV
energy without entropy = -67.32946612 energy(sigma->0) = -67.32173489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5430634E-01 (-0.5419382E-01)
number of electron 76.0000155 magnetization
augmentation part 12.0538287 magnetization
Broyden mixing:
rms(total) = 0.19167E+01 rms(broyden)= 0.19126E+01
rms(prec ) = 0.22355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7479.32849168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49796363
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159650
eigenvalues EBANDS = -1315.15833499
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.37217562 eV
energy without entropy = -67.38377212 energy(sigma->0) = -67.37604112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.4991753E+01 (-0.1955794E+01)
number of electron 76.0000148 magnetization
augmentation part 11.1916167 magnetization
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10375E+01
rms(prec ) = 0.10985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
1.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7576.90792145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07574771
PAW double counting = 6460.56209627 -6475.29569170
entropy T*S EENTRO = 0.01159665
eigenvalues EBANDS = -1216.34997624
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.38042271 eV
energy without entropy = -62.39201936 energy(sigma->0) = -62.38428826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1958815E+00 (-0.1335681E+00)
number of electron 76.0000152 magnetization
augmentation part 11.1778223 magnetization
Broyden mixing:
rms(total) = 0.40556E+00 rms(broyden)= 0.40550E+00
rms(prec ) = 0.45125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.0555 1.5205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7585.10041891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75087692
PAW double counting = 7718.43856509 -7731.71643754
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1210.09244939
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18454120 eV
energy without entropy = -62.19613777 energy(sigma->0) = -62.18840672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4886427E-01 (-0.1357284E-01)
number of electron 76.0000151 magnetization
augmentation part 11.1725943 magnetization
Broyden mixing:
rms(total) = 0.15690E+00 rms(broyden)= 0.15686E+00
rms(prec ) = 0.18513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
2.2123 0.9535 1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7590.59194394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16377919
PAW double counting = 8374.40875433 -8386.91299458
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1205.73859454
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13567693 eV
energy without entropy = -62.14727349 energy(sigma->0) = -62.13954245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1063569E-01 (-0.3557564E-02)
number of electron 76.0000151 magnetization
augmentation part 11.1730140 magnetization
Broyden mixing:
rms(total) = 0.38026E-01 rms(broyden)= 0.37983E-01
rms(prec ) = 0.63026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
2.3885 1.2966 0.8600 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7594.10014494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.43495434
PAW double counting = 8721.73783521 -8733.81485553
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1202.91815294
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12504124 eV
energy without entropy = -62.13663780 energy(sigma->0) = -62.12890676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3344884E-02 (-0.1147708E-02)
number of electron 76.0000151 magnetization
augmentation part 11.1678971 magnetization
Broyden mixing:
rms(total) = 0.22856E-01 rms(broyden)= 0.22841E-01
rms(prec ) = 0.40946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
2.4523 1.8078 0.9614 0.9614 0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7595.61564661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52794991
PAW double counting = 8752.48562055 -8764.50275863
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.55218420
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12169636 eV
energy without entropy = -62.13329292 energy(sigma->0) = -62.12556188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.4580342E-03 (-0.2664405E-03)
number of electron 76.0000151 magnetization
augmentation part 11.1690898 magnetization
Broyden mixing:
rms(total) = 0.95647E-02 rms(broyden)= 0.95480E-02
rms(prec ) = 0.25148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
2.5373 2.1062 0.9011 1.0937 1.0561 1.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7595.92627827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53650680
PAW double counting = 8716.50883433 -8728.51086970
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.26475410
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12123832 eV
energy without entropy = -62.13283488 energy(sigma->0) = -62.12510384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 995
total energy-change (2. order) :-0.1462516E-02 (-0.1827891E-03)
number of electron 76.0000151 magnetization
augmentation part 11.1689471 magnetization
Broyden mixing:
rms(total) = 0.72462E-02 rms(broyden)= 0.72406E-02
rms(prec ) = 0.16174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
2.8372 2.3256 1.4595 0.9474 0.9474 0.9164 0.9164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7596.07950722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53985667
PAW double counting = 8695.75170893 -8707.75968415
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.11039769
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12270084 eV
energy without entropy = -62.13429740 energy(sigma->0) = -62.12656636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2166067E-02 (-0.9724842E-04)
number of electron 76.0000151 magnetization
augmentation part 11.1688971 magnetization
Broyden mixing:
rms(total) = 0.69928E-02 rms(broyden)= 0.69812E-02
rms(prec ) = 0.10865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6089
3.6449 2.4532 1.8681 1.0869 1.0869 0.9469 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7596.03549988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53320040
PAW double counting = 8690.74907376 -8702.76119210
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.14577171
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12486690 eV
energy without entropy = -62.13646347 energy(sigma->0) = -62.12873243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1982239E-02 (-0.5587436E-04)
number of electron 76.0000152 magnetization
augmentation part 11.1682686 magnetization
Broyden mixing:
rms(total) = 0.35597E-02 rms(broyden)= 0.35577E-02
rms(prec ) = 0.61160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
4.0361 2.4611 2.1615 1.0714 1.0714 0.9882 0.8471 0.8990 0.8990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7595.99655264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53013179
PAW double counting = 8699.24534471 -8711.25995927
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.18113636
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12684914 eV
energy without entropy = -62.13844571 energy(sigma->0) = -62.13071467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1251379E-02 (-0.1408750E-04)
number of electron 76.0000152 magnetization
augmentation part 11.1686131 magnetization
Broyden mixing:
rms(total) = 0.16266E-02 rms(broyden)= 0.16255E-02
rms(prec ) = 0.35277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
4.9156 2.6086 2.2582 1.2295 1.2295 1.0545 1.0545 0.9155 0.8888 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7595.90863367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52455109
PAW double counting = 8708.30933361 -8720.32103779
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.26763638
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12810052 eV
energy without entropy = -62.13969709 energy(sigma->0) = -62.13196605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6308229E-03 (-0.3494211E-05)
number of electron 76.0000152 magnetization
augmentation part 11.1686421 magnetization
Broyden mixing:
rms(total) = 0.11981E-02 rms(broyden)= 0.11978E-02
rms(prec ) = 0.23331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
6.1556 2.9597 2.3607 2.0801 1.0586 1.0586 0.9361 1.0040 1.0040 0.9099
0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7595.89474573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52302521
PAW double counting = 8709.75203664 -8721.76459581
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.27977428
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12873135 eV
energy without entropy = -62.14032791 energy(sigma->0) = -62.13259687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5527429E-03 (-0.4329390E-05)
number of electron 76.0000152 magnetization
augmentation part 11.1687053 magnetization
Broyden mixing:
rms(total) = 0.80895E-03 rms(broyden)= 0.80868E-03
rms(prec ) = 0.11806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9187
6.9051 3.1964 2.4626 2.2096 1.2295 1.2295 1.1006 0.9222 0.9431 0.9431
0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7595.88267868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52220679
PAW double counting = 8710.20067900 -8722.21363571
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.29117812
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12928409 eV
energy without entropy = -62.14088066 energy(sigma->0) = -62.13314961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1735913E-03 (-0.9226877E-06)
number of electron 76.0000152 magnetization
augmentation part 11.1686212 magnetization
Broyden mixing:
rms(total) = 0.35436E-03 rms(broyden)= 0.35418E-03
rms(prec ) = 0.53647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9532
7.1863 3.6242 2.6036 2.1968 1.9376 1.1296 1.0355 1.0355 0.9145 0.9145
0.9262 0.9434 0.9434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7595.88556629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52289296
PAW double counting = 8708.75173108 -8720.76548704
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.28835102
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12945768 eV
energy without entropy = -62.14105425 energy(sigma->0) = -62.13332320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.6033398E-04 (-0.3449668E-06)
number of electron 76.0000152 magnetization
augmentation part 11.1686333 magnetization
Broyden mixing:
rms(total) = 0.16649E-03 rms(broyden)= 0.16643E-03
rms(prec ) = 0.26068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0366
7.8744 4.2164 2.6394 2.3981 1.9848 1.2932 1.2932 1.0676 1.0676 0.9194
0.9414 0.9414 0.9374 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7595.88077194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52283993
PAW double counting = 8708.13193988 -8720.14560420
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.29324430
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12951801 eV
energy without entropy = -62.14111458 energy(sigma->0) = -62.13338354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.2801296E-04 (-0.1781346E-06)
number of electron 76.0000152 magnetization
augmentation part 11.1686590 magnetization
Broyden mixing:
rms(total) = 0.13698E-03 rms(broyden)= 0.13685E-03
rms(prec ) = 0.18096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0472
8.1524 4.5008 2.9070 2.4820 1.9787 1.7786 1.1075 1.1075 1.1044 0.9237
0.9237 1.0117 0.9039 0.9133 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7595.87752209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52268658
PAW double counting = 8707.96166056 -8719.97520206
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.29649164
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12954603 eV
energy without entropy = -62.14114260 energy(sigma->0) = -62.13341155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) :-0.1067035E-04 (-0.4778419E-07)
number of electron 76.0000152 magnetization
augmentation part 11.1686511 magnetization
Broyden mixing:
rms(total) = 0.57241E-04 rms(broyden)= 0.57202E-04
rms(prec ) = 0.79404E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0441
8.2028 4.7326 3.0216 2.4889 2.2612 1.7955 1.1753 1.1753 0.9394 0.9394
1.1341 0.9290 0.9290 0.9167 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7595.87774477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52274408
PAW double counting = 8708.00408674 -8720.01761447
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.29635090
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12955670 eV
energy without entropy = -62.14115327 energy(sigma->0) = -62.13342222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.6378080E-05 (-0.3317009E-07)
number of electron 76.0000152 magnetization
augmentation part 11.1686511 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.79122227
-Hartree energ DENC = -7595.87710777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52276146
PAW double counting = 8708.11235218 -8720.12585266
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.29703891
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12956308 eV
energy without entropy = -62.14115964 energy(sigma->0) = -62.13342860
--------------------------------------------------------------------------------------------------------
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 -96.7318 2 -95.5707 3 -77.7922 4 -86.6211 5 -86.5298
6 -86.4280 7 -84.9852 8 -84.5507 9 -87.6101 10 -85.1939
11 -86.8834 12 -84.5921
E-fermi : -7.2377 XC(G=0): -2.1628 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6279 2.00000
2 -31.1709 2.00000
3 -30.5726 2.00000
4 -30.4320 2.00000
5 -30.3799 2.00000
6 -29.6206 2.00000
7 -28.9783 2.00000
8 -28.8005 2.00000
9 -28.2572 2.00000
10 -20.8183 2.00000
11 -15.1045 2.00000
12 -14.4552 2.00000
13 -13.8116 2.00000
14 -13.5971 2.00000
15 -12.9638 2.00000
16 -12.7315 2.00000
17 -12.6108 2.00000
18 -11.6843 2.00000
19 -11.6246 2.00000
20 -11.5146 2.00000
21 -11.4972 2.00000
22 -11.3308 2.00000
23 -11.3205 2.00000
24 -10.9600 2.00000
25 -10.8170 2.00000
26 -10.7528 2.00000
27 -10.5478 2.00000
28 -10.3242 2.00000
29 -10.2236 2.00000
30 -10.0996 2.00000
31 -9.8528 2.00000
32 -9.6000 2.00000
33 -9.4728 2.00000
34 -8.9991 2.00000
35 -8.8794 2.00000
36 -8.6552 2.00000
37 -8.1191 2.00000
38 -7.4041 1.99566
39 -4.5831 -0.00000
40 -1.6985 0.00000
41 -1.1740 0.00000
42 0.0630 0.00000
43 0.7661 0.00000
44 1.1097 0.00000
45 1.2853 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.860 38.888 -0.001 0.001 0.001 -0.001 0.001 0.003
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0.002 0.003 0.003 0.001 8.201 0.006 0.002 15.314
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 -103.62693 3273.48186 -1191.06852 127.26424 36.66526 -256.03242
Hartree 1758.26393 4993.90895 843.69909 53.07540 24.97389 -190.84758
E(xc) -407.85826 -407.99300 -408.35439 0.31563 -0.06385 -0.28281
Local -2733.17870 -9366.49214 -742.37023 -158.50916 -47.78943 438.38550
n-local -304.55637 -309.79625 -304.18208 1.23645 4.71944 -0.40462
augment 149.93126 152.78574 150.83314 -2.37756 -2.07096 1.00150
Kinetic 1606.52600 1632.20456 1620.64162 -18.45354 -19.35804 7.76385
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.4204301 -11.8216413 -10.7227306 2.5514429 -2.9237036 -0.4165747
in kB -23.1040862 -18.9403657 -17.1797159 4.0878639 -4.6842916 -0.6674265
external PRESSURE = -19.7413893 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
-----------------------------------------------------------------------------------------------
0.385E+02 -.290E+02 -.140E+02 -.391E+02 0.308E+02 0.135E+02 0.264E+00 -.243E+01 0.767E+00 -.546E-04 0.124E-03 0.718E-04
-.753E+01 0.554E+02 0.451E+01 0.413E+01 -.624E+02 -.110E+01 0.408E+01 0.659E+01 -.297E+01 -.902E-06 0.528E-04 -.795E-05
-.117E+02 -.582E+01 -.195E+03 0.328E+01 -.114E+02 0.227E+03 0.850E+01 0.168E+02 -.322E+02 -.289E-03 -.152E-03 0.111E-03
0.477E+02 -.203E+03 0.352E+03 -.448E+02 0.227E+03 -.399E+03 -.287E+01 -.235E+02 0.468E+02 0.584E-04 0.741E-05 -.944E-04
-.103E+03 -.209E+03 -.319E+03 0.123E+03 0.237E+03 0.357E+03 -.206E+02 -.286E+02 -.379E+02 0.819E-04 0.175E-03 0.247E-03
0.400E+03 -.406E+02 -.105E+03 -.449E+03 0.302E+02 0.117E+03 0.490E+02 0.103E+02 -.125E+02 0.635E-04 -.808E-04 0.314E-05
0.343E+03 -.337E+02 -.220E+03 -.373E+03 0.606E+02 0.237E+03 0.301E+02 -.271E+02 -.164E+02 -.913E-04 0.194E-03 0.953E-05
0.260E+02 0.236E+03 -.344E+03 -.261E+02 -.265E+03 0.381E+03 -.391E+00 0.289E+02 -.370E+02 0.986E-05 -.505E-04 0.724E-04
-.503E+03 -.169E+03 0.792E+02 0.547E+03 0.186E+03 -.952E+02 -.442E+02 -.168E+02 0.161E+02 -.131E-03 0.456E-04 -.878E-04
0.235E+03 0.199E+03 0.325E+03 -.262E+03 -.217E+03 -.361E+03 0.276E+02 0.182E+02 0.355E+02 -.115E-04 0.475E-04 -.101E-03
-.555E+02 0.347E+02 0.402E+03 0.585E+02 -.409E+02 -.428E+03 -.338E+01 0.774E+01 0.264E+02 -.309E-04 0.121E-03 -.469E-05
-.416E+03 0.168E+03 0.450E+02 0.458E+03 -.175E+03 -.492E+02 -.431E+02 0.706E+01 0.404E+01 0.815E-04 0.375E-04 -.405E-04
-----------------------------------------------------------------------------------------------
-.497E+01 0.270E+01 0.935E+01 -.114E-12 0.114E-12 0.711E-14 0.496E+01 -.272E+01 -.935E+01 -.315E-03 0.523E-03 0.178E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.08785 7.63729 5.35094 -0.370104 -0.564889 0.300558
3.45518 3.34207 5.19746 0.688943 -0.454954 0.435074
4.23727 6.12558 5.39829 0.112610 -0.436453 -0.640424
3.18003 8.33149 3.95030 0.046570 0.160858 -0.312170
3.74060 8.49375 6.51133 0.000513 -0.186470 -0.223208
1.58001 7.31582 5.72861 0.576155 -0.094022 -0.184399
2.42825 4.46672 5.78923 0.391827 -0.225104 0.166376
3.42571 2.34659 6.44373 -0.470714 -0.415986 0.296701
5.40371 6.70463 4.92563 0.265088 0.257050 0.111442
2.59126 2.74200 3.99556 0.599470 0.019379 -0.093545
4.02080 5.08067 4.19081 -0.393586 1.499437 0.324000
5.09337 3.14091 4.99081 -1.446771 0.441154 -0.180404
-----------------------------------------------------------------------------------
total drift: -0.010963 -0.026673 0.002209
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.1295630752 eV
energy without entropy= -62.1411596442 energy(sigma->0) = -62.13342860
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.631 0.922 0.476 2.029
2 0.594 0.881 0.489 1.965
3 1.089 1.762 0.032 2.882
4 1.477 3.747 0.007 5.230
5 1.478 3.739 0.006 5.223
6 1.478 3.736 0.006 5.220
7 1.474 3.749 0.005 5.228
8 1.473 3.758 0.006 5.237
9 1.496 3.644 0.013 5.153
10 1.474 3.747 0.006 5.227
11 1.496 3.629 0.005 5.131
12 1.476 3.728 0.005 5.209
--------------------------------------------------
tot 15.63 37.04 1.06 53.73
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): 183.925
User time (sec): 183.077
System time (sec): 0.848
Elapsed time (sec): 184.042
Maximum memory used (kb): 914516.
Average memory used (kb): N/A
Minor page faults: 165693
Major page faults: 0
Voluntary context switches: 2854