./iterations/neb0_image02_iter46_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 01:30:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.303 0.745 0.543- 6 1.58 5 1.58 4 1.58 3 1.72
2 0.296 0.422 0.535- 8 1.58 7 1.58 10 1.60 3 1.74
3 0.362 0.584 0.529- 9 1.44 1 1.72 2 1.74
4 0.319 0.821 0.405- 1 1.58
5 0.386 0.824 0.651- 1 1.58
6 0.150 0.739 0.584- 1 1.58
7 0.160 0.455 0.609- 2 1.58
8 0.375 0.316 0.622- 2 1.58
9 0.497 0.607 0.486- 3 1.44
10 0.258 0.353 0.397- 2 1.60
11 0.509 0.373 0.397- 12 1.42
12 0.610 0.331 0.487- 11 1.42
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.302607620 0.744957060 0.543110150
0.295953780 0.422235570 0.535469960
0.361694550 0.583752860 0.529445080
0.319177930 0.821225510 0.405489530
0.386493280 0.824410570 0.651083320
0.150335900 0.739239170 0.584160730
0.159636270 0.455085400 0.609325730
0.374839700 0.316269720 0.621698680
0.497250120 0.607493000 0.486153330
0.257769580 0.353201460 0.396559150
0.508530950 0.373391200 0.397397490
0.610114060 0.331490290 0.487377590
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)
0.30260762 0.74495706 0.54311015
0.29595378 0.42223557 0.53546996
0.36169455 0.58375286 0.52944508
0.31917793 0.82122551 0.40548953
0.38649328 0.82441057 0.65108332
0.15033590 0.73923917 0.58416073
0.15963627 0.45508540 0.60932573
0.37483970 0.31626972 0.62169868
0.49725012 0.60749300 0.48615333
0.25776958 0.35320146 0.39655915
0.50853095 0.37339120 0.39739749
0.61011406 0.33149029 0.48737759
position of ions in cartesian coordinates (Angst):
3.02607620 7.44957060 5.43110150
2.95953780 4.22235570 5.35469960
3.61694550 5.83752860 5.29445080
3.19177930 8.21225510 4.05489530
3.86493280 8.24410570 6.51083320
1.50335900 7.39239170 5.84160730
1.59636270 4.55085400 6.09325730
3.74839700 3.16269720 6.21698680
4.97250120 6.07493000 4.86153330
2.57769580 3.53201460 3.96559150
5.08530950 3.73391200 3.97397490
6.10114060 3.31490290 4.87377590
--------------------------------------------------------------------------------------------------------
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 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.8052054E+03 (-0.2580541E+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 = 1824.05020483
-Hartree energ DENC = -7324.55563090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.65192978
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00485704
eigenvalues EBANDS = -442.75009626
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 805.20541907 eV
energy without entropy = 805.21027611 energy(sigma->0) = 805.20703808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6966941E+03 (-0.6800645E+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 = 1824.05020483
-Hartree energ DENC = -7324.55563090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.65192978
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00115976
eigenvalues EBANDS = -1139.45025837
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.51127376 eV
energy without entropy = 108.51011400 energy(sigma->0) = 108.51088717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1681997E+03 (-0.1675925E+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 = 1824.05020483
-Hartree energ DENC = -7324.55563090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.65192978
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144952
eigenvalues EBANDS = -1307.65025038
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68842849 eV
energy without entropy = -59.68987801 energy(sigma->0) = -59.68891167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5142651E+01 (-0.5128396E+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 = 1824.05020483
-Hartree energ DENC = -7324.55563090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.65192978
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01441810
eigenvalues EBANDS = -1312.80587042
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.83107995 eV
energy without entropy = -64.84549805 energy(sigma->0) = -64.83588598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.5876709E-01 (-0.5865056E-01)
number of electron 75.9999959 magnetization
augmentation part 11.8872350 magnetization
Broyden mixing:
rms(total) = 0.20646E+01 rms(broyden)= 0.20563E+01
rms(prec ) = 0.23534E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7324.55563090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.65192978
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01441688
eigenvalues EBANDS = -1312.86463628
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.88984704 eV
energy without entropy = -64.90426392 energy(sigma->0) = -64.89465266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5167888E+01 (-0.1778351E+01)
number of electron 75.9999962 magnetization
augmentation part 11.2059337 magnetization
Broyden mixing:
rms(total) = 0.10795E+01 rms(broyden)= 0.10788E+01
rms(prec ) = 0.11416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
1.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7411.08394641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50938092
PAW double counting = 6524.45226053 -6538.57182118
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1224.82213761
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.72195878 eV
energy without entropy = -59.73355513 energy(sigma->0) = -59.72582423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.2682782E+00 (-0.1298079E+00)
number of electron 75.9999962 magnetization
augmentation part 11.1558871 magnetization
Broyden mixing:
rms(total) = 0.42351E+00 rms(broyden)= 0.42344E+00
rms(prec ) = 0.45763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
1.1107 1.7729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7426.26519055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60724848
PAW double counting = 8023.55869696 -8036.64500460
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1211.50373578
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45368055 eV
energy without entropy = -59.46527687 energy(sigma->0) = -59.45754599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2074336E-01 (-0.1813180E-01)
number of electron 75.9999963 magnetization
augmentation part 11.1636746 magnetization
Broyden mixing:
rms(total) = 0.12302E+00 rms(broyden)= 0.12300E+00
rms(prec ) = 0.13997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.3033 1.1208 1.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7432.60140368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04824094
PAW double counting = 8858.11276876 -8870.55214441
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1206.23470373
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43293719 eV
energy without entropy = -59.44453351 energy(sigma->0) = -59.43680263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.4663961E-02 (-0.2480094E-02)
number of electron 75.9999962 magnetization
augmentation part 11.1606020 magnetization
Broyden mixing:
rms(total) = 0.35162E-01 rms(broyden)= 0.35092E-01
rms(prec ) = 0.43013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
2.3850 1.4591 0.9959 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7437.03820164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32253345
PAW double counting = 9131.18644055 -9143.41323346
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1202.28944502
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43760115 eV
energy without entropy = -59.44919750 energy(sigma->0) = -59.44146660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1840869E-02 (-0.5937563E-03)
number of electron 75.9999962 magnetization
augmentation part 11.1591440 magnetization
Broyden mixing:
rms(total) = 0.17591E-01 rms(broyden)= 0.17586E-01
rms(prec ) = 0.23906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
2.4074 1.7689 1.0250 1.0250 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7438.25550553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37317605
PAW double counting = 9127.88456991 -9140.08307037
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.15291709
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43944201 eV
energy without entropy = -59.45103841 energy(sigma->0) = -59.44330748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.1487388E-02 (-0.1409584E-03)
number of electron 75.9999962 magnetization
augmentation part 11.1602622 magnetization
Broyden mixing:
rms(total) = 0.66005E-02 rms(broyden)= 0.65910E-02
rms(prec ) = 0.12583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
2.3959 2.1609 1.1563 1.0137 1.0098 1.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7438.88213765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38439152
PAW double counting = 9109.54478323 -9121.73336179
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1200.54890979
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44092940 eV
energy without entropy = -59.45252587 energy(sigma->0) = -59.44479489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1422015E-02 (-0.2899534E-04)
number of electron 75.9999962 magnetization
augmentation part 11.1598032 magnetization
Broyden mixing:
rms(total) = 0.28873E-02 rms(broyden)= 0.28847E-02
rms(prec ) = 0.76729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
2.8077 2.4641 1.5233 1.1097 0.9793 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7439.52421200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40076453
PAW double counting = 9099.95206862 -9112.14218036
entropy T*S EENTRO = 0.01159660
eigenvalues EBANDS = -1199.92309742
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44235142 eV
energy without entropy = -59.45394802 energy(sigma->0) = -59.44621695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1498944E-02 (-0.2198373E-04)
number of electron 75.9999962 magnetization
augmentation part 11.1596155 magnetization
Broyden mixing:
rms(total) = 0.23739E-02 rms(broyden)= 0.23733E-02
rms(prec ) = 0.47040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
2.8499 2.3892 1.9206 1.1592 0.9930 0.9930 0.9800 0.9800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7440.11967118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41070926
PAW double counting = 9093.87743761 -9106.06771905
entropy T*S EENTRO = 0.01159679
eigenvalues EBANDS = -1199.33891241
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44385036 eV
energy without entropy = -59.45544716 energy(sigma->0) = -59.44771596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.9156547E-03 (-0.1302936E-04)
number of electron 75.9999962 magnetization
augmentation part 11.1595466 magnetization
Broyden mixing:
rms(total) = 0.11989E-02 rms(broyden)= 0.11979E-02
rms(prec ) = 0.27480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
3.2474 2.3417 2.3417 1.3111 0.9460 1.0638 1.0638 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7440.41614394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41293522
PAW double counting = 9098.93447564 -9111.12328064
entropy T*S EENTRO = 0.01159694
eigenvalues EBANDS = -1199.04705785
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44476602 eV
energy without entropy = -59.45636296 energy(sigma->0) = -59.44863166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.4705994E-03 (-0.4518106E-05)
number of electron 75.9999962 magnetization
augmentation part 11.1596178 magnetization
Broyden mixing:
rms(total) = 0.70743E-03 rms(broyden)= 0.70590E-03
rms(prec ) = 0.14880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
4.4911 2.6730 2.3513 1.7089 0.9672 0.9672 1.1439 0.9460 1.0290 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7440.63802460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41379168
PAW double counting = 9100.15018019 -9112.33813701
entropy T*S EENTRO = 0.01159704
eigenvalues EBANDS = -1198.82735254
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44523662 eV
energy without entropy = -59.45683366 energy(sigma->0) = -59.44910230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1861412E-03 (-0.1253541E-05)
number of electron 75.9999962 magnetization
augmentation part 11.1596254 magnetization
Broyden mixing:
rms(total) = 0.45879E-03 rms(broyden)= 0.45855E-03
rms(prec ) = 0.93700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7770
5.0190 2.7743 2.4150 1.9825 1.3819 0.9708 0.9708 1.0262 1.0262 0.9900
0.9900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7440.72602021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41370788
PAW double counting = 9100.13722578 -9112.32550671
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -1198.73913519
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44542276 eV
energy without entropy = -59.45701984 energy(sigma->0) = -59.44928845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1789716E-03 (-0.1271639E-05)
number of electron 75.9999962 magnetization
augmentation part 11.1595892 magnetization
Broyden mixing:
rms(total) = 0.29015E-03 rms(broyden)= 0.28972E-03
rms(prec ) = 0.51073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8651
6.0899 2.9846 2.4325 2.3050 1.5829 0.9611 0.9611 1.1744 1.0114 1.0114
0.9336 0.9336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7440.76785600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41380692
PAW double counting = 9100.12254967 -9112.31134740
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -1198.69706060
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44560173 eV
energy without entropy = -59.45719881 energy(sigma->0) = -59.44946742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.5860472E-04 (-0.3261320E-06)
number of electron 75.9999962 magnetization
augmentation part 11.1595925 magnetization
Broyden mixing:
rms(total) = 0.18330E-03 rms(broyden)= 0.18316E-03
rms(prec ) = 0.30946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9182
6.6606 2.8668 2.8668 2.5484 1.6865 0.9705 0.9705 1.2232 1.2232 1.0811
1.0811 0.8791 0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7440.77762135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41370618
PAW double counting = 9099.91870197 -9112.10756569
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -1198.68718713
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44566033 eV
energy without entropy = -59.45725741 energy(sigma->0) = -59.44952603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 507
total energy-change (2. order) :-0.4199859E-04 (-0.2629282E-06)
number of electron 75.9999962 magnetization
augmentation part 11.1596053 magnetization
Broyden mixing:
rms(total) = 0.11225E-03 rms(broyden)= 0.11214E-03
rms(prec ) = 0.15853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9435
7.1904 3.6583 2.6468 2.4127 1.9405 1.2877 1.2877 0.9708 0.9708 1.0648
1.0648 0.9873 0.8631 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7440.78074469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41354730
PAW double counting = 9099.61784986 -9111.80661406
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -1198.68404644
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44570233 eV
energy without entropy = -59.45729941 energy(sigma->0) = -59.44956802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.1170929E-04 (-0.7752823E-07)
number of electron 75.9999962 magnetization
augmentation part 11.1596019 magnetization
Broyden mixing:
rms(total) = 0.64441E-04 rms(broyden)= 0.64419E-04
rms(prec ) = 0.99137E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9960
7.4445 3.9507 2.6407 2.3370 1.8431 1.8431 1.8588 0.9696 0.9696 1.2406
1.0804 1.0804 0.9532 0.8643 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7440.78267346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41357330
PAW double counting = 9099.84564130 -9112.03433517
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -1198.68222570
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44571404 eV
energy without entropy = -59.45731111 energy(sigma->0) = -59.44957973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.1030167E-04 (-0.7275829E-07)
number of electron 75.9999962 magnetization
augmentation part 11.1595924 magnetization
Broyden mixing:
rms(total) = 0.53413E-04 rms(broyden)= 0.53360E-04
rms(prec ) = 0.69661E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0310
8.0365 4.7203 2.8254 2.5283 2.3655 1.7174 1.2387 1.2387 0.9726 0.9726
1.1166 1.0187 1.0187 1.0048 0.8607 0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7440.78472741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41361648
PAW double counting = 9099.91895383 -9112.10764145
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -1198.68023149
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44572434 eV
energy without entropy = -59.45732142 energy(sigma->0) = -59.44959003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.1034018E-05 (-0.1514720E-07)
number of electron 75.9999962 magnetization
augmentation part 11.1595924 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1824.05020483
-Hartree energ DENC = -7440.78440882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41357635
PAW double counting = 9099.89357220 -9112.08221901
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -1198.68055178
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44572538 eV
energy without entropy = -59.45732245 energy(sigma->0) = -59.44959107
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.5703 2 -95.7430 3 -75.1149 4 -85.5733 5 -85.5775
6 -85.7401 7 -85.6141 8 -85.7584 9 -86.1734 10 -85.6464
11 -87.8647 12 -87.5702
E-fermi : -6.4009 XC(G=0): -2.1802 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.5765 2.00000
2 -30.6336 2.00000
3 -30.3509 2.00000
4 -30.2653 2.00000
5 -29.6977 2.00000
6 -29.6629 2.00000
7 -29.5752 2.00000
8 -29.5371 2.00000
9 -27.3732 2.00000
10 -20.6111 2.00000
11 -15.1039 2.00000
12 -14.6758 2.00000
13 -13.8864 2.00000
14 -13.0074 2.00000
15 -12.8104 2.00000
16 -12.5217 2.00000
17 -12.2073 2.00000
18 -12.0837 2.00000
19 -11.9350 2.00000
20 -11.9190 2.00000
21 -11.7764 2.00000
22 -10.9300 2.00000
23 -10.7338 2.00000
24 -10.6094 2.00000
25 -10.5697 2.00000
26 -10.5150 2.00000
27 -10.4939 2.00000
28 -10.4221 2.00000
29 -10.0755 2.00000
30 -9.9571 2.00000
31 -9.7793 2.00000
32 -9.7433 2.00000
33 -9.5378 2.00000
34 -9.4751 2.00000
35 -9.0622 2.00000
36 -8.9762 2.00000
37 -8.6433 2.00000
38 -6.5686 1.99845
39 -5.6281 -0.00000
40 -2.2400 -0.00000
41 -0.6015 0.00000
42 0.8671 0.00000
43 0.9910 0.00000
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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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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 965.88915 2100.44792 -1242.29184 -363.65398 102.75594 -345.13843
Hartree 2666.73048 3963.71886 810.33482 -282.41453 112.07551 -318.50373
E(xc) -407.66919 -408.52985 -408.45985 -0.04558 -0.04397 -0.11548
Local -4681.59595 -7188.57718 -666.05335 635.53191 -228.11692 679.19396
n-local -301.74913 -307.48670 -309.64092 -1.55775 -2.11724 3.14184
augment 144.98129 156.55033 150.67263 1.98776 2.57411 -4.23271
Kinetic 1585.05002 1652.19731 1634.95890 8.74294 12.77161 -14.56988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2846961 -11.6006593 -10.4009860 -1.4092329 -0.1009631 -0.2244249
in kB -13.2735523 -18.5863134 -16.6642240 -2.2578410 -0.1617608 -0.3595685
external PRESSURE = -16.1746965 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
-----------------------------------------------------------------------------------------------
0.302E+02 -.563E+02 -.149E+02 -.302E+02 0.549E+02 0.148E+02 0.505E-01 0.143E+01 0.122E+00 -.624E-04 -.699E-06 0.501E-04
0.426E+02 0.211E+02 -.161E+02 -.449E+02 -.201E+02 0.178E+02 0.200E+01 -.608E+00 -.187E+01 -.283E-05 0.410E-04 0.840E-04
0.639E+02 -.107E+02 -.540E+02 -.763E+02 0.809E+01 0.615E+02 0.122E+02 0.222E+01 -.749E+01 0.120E-03 0.206E-04 -.191E-05
0.168E+02 -.239E+03 0.342E+03 -.114E+02 0.263E+03 -.385E+03 -.548E+01 -.240E+02 0.434E+02 -.702E-05 0.115E-04 0.231E-04
-.162E+03 -.236E+03 -.305E+03 0.188E+03 0.261E+03 0.339E+03 -.268E+02 -.250E+02 -.340E+02 0.591E-04 -.417E-04 0.565E-04
0.383E+03 -.126E+03 -.113E+03 -.432E+03 0.124E+03 0.126E+03 0.486E+02 0.184E+01 -.132E+02 -.142E-03 -.603E-04 0.345E-04
0.373E+03 0.593E+02 -.215E+03 -.416E+03 -.496E+02 0.238E+03 0.426E+02 -.972E+01 -.231E+02 -.165E-03 0.464E-04 0.124E-03
-.646E+02 0.279E+03 -.326E+03 0.893E+02 -.313E+03 0.354E+03 -.246E+02 0.342E+02 -.278E+02 0.853E-04 0.856E-05 -.517E-04
-.418E+03 -.155E+03 0.979E+02 0.460E+03 0.161E+03 -.111E+03 -.420E+02 -.586E+01 0.130E+02 0.255E-03 -.884E-04 0.477E-04
0.227E+03 0.195E+03 0.346E+03 -.240E+03 -.216E+03 -.387E+03 0.123E+02 0.215E+02 0.420E+02 0.397E-04 0.824E-05 -.462E-05
-.590E+02 0.662E+02 0.402E+03 0.363E+02 -.569E+02 -.429E+03 0.228E+02 -.953E+01 0.265E+02 0.177E-03 -.377E-04 0.597E-04
-.449E+03 0.205E+03 -.138E+03 0.476E+03 -.216E+03 0.162E+03 -.269E+02 0.114E+02 -.238E+02 -.107E-03 0.194E-03 -.904E-04
-----------------------------------------------------------------------------------------------
-.149E+02 0.213E+01 0.624E+01 0.114E-12 -.199E-12 -.284E-13 0.149E+02 -.213E+01 -.626E+01 0.249E-03 0.102E-03 0.330E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02608 7.44957 5.43110 0.028088 -0.036629 0.000652
2.95954 4.22236 5.35470 -0.260080 0.372470 -0.212123
3.61695 5.83753 5.29445 -0.129425 -0.364504 0.008711
3.19178 8.21226 4.05490 -0.040151 0.099265 -0.122087
3.86493 8.24411 6.51083 0.011919 0.102098 0.127384
1.50336 7.39239 5.84161 -0.180789 0.058206 0.051305
1.59636 4.55085 6.09326 -0.267370 -0.022424 0.092584
3.74840 3.16270 6.21699 0.166644 -0.004888 0.185605
4.97250 6.07493 4.86153 0.147179 -0.123218 0.012630
2.57770 3.53201 3.96559 0.059544 0.236302 0.133746
5.08531 3.73391 3.97397 0.127263 -0.275762 -0.315268
6.10114 3.31490 4.87378 0.337177 -0.040917 0.036862
-----------------------------------------------------------------------------------
total drift: 0.008039 0.006322 -0.013411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4457253764 eV
energy without entropy= -59.4573224508 energy(sigma->0) = -59.44959107
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.627 0.964 0.519 2.111
2 0.621 0.945 0.502 2.068
3 0.978 2.091 0.020 3.089
4 1.475 3.752 0.006 5.232
5 1.475 3.751 0.006 5.232
6 1.475 3.751 0.006 5.232
7 1.475 3.753 0.006 5.233
8 1.475 3.753 0.006 5.234
9 1.492 3.643 0.010 5.145
10 1.475 3.745 0.006 5.226
11 1.510 3.547 0.011 5.068
12 1.511 3.534 0.011 5.056
--------------------------------------------------
tot 15.59 37.23 1.11 53.93
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): 180.980
User time (sec): 180.045
System time (sec): 0.936
Elapsed time (sec): 181.737
Maximum memory used (kb): 914864.
Average memory used (kb): N/A
Minor page faults: 172908
Major page faults: 0
Voluntary context switches: 4552