./iterations/neb0_image02_iter75_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 03:13:20
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 0.302 0.745 0.541- 6 1.59 5 1.59 4 1.59 3 1.73
2 0.296 0.425 0.534- 8 1.58 7 1.59 10 1.59 3 1.73
3 0.364 0.583 0.527- 9 1.44 2 1.73 1 1.73
4 0.318 0.822 0.403- 1 1.59
5 0.384 0.823 0.652- 1 1.59
6 0.149 0.740 0.581- 1 1.59
7 0.160 0.459 0.610- 2 1.59
8 0.376 0.321 0.622- 2 1.58
9 0.505 0.602 0.498- 3 1.44
10 0.251 0.361 0.396- 2 1.59
11 0.505 0.361 0.398- 12 1.43
12 0.615 0.330 0.484- 11 1.43
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)
0.302459790 0.744520360 0.541074170
0.295506410 0.425287790 0.534480400
0.364386480 0.583496040 0.526682370
0.317671360 0.821869230 0.403136080
0.383628210 0.823423050 0.652297030
0.149082050 0.739700530 0.581022890
0.160209980 0.458867110 0.610035580
0.376378520 0.321038330 0.622070530
0.504776380 0.601713660 0.498076530
0.250748540 0.361414440 0.395909250
0.504671640 0.361321520 0.398189280
0.614884370 0.330099750 0.484296630
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)
0.30245979 0.74452036 0.54107417
0.29550641 0.42528779 0.53448040
0.36438648 0.58349604 0.52668237
0.31767136 0.82186923 0.40313608
0.38362821 0.82342305 0.65229703
0.14908205 0.73970053 0.58102289
0.16020998 0.45886711 0.61003558
0.37637852 0.32103833 0.62207053
0.50477638 0.60171366 0.49807653
0.25074854 0.36141444 0.39590925
0.50467164 0.36132152 0.39818928
0.61488437 0.33009975 0.48429663
position of ions in cartesian coordinates (Angst):
3.02459790 7.44520360 5.41074170
2.95506410 4.25287790 5.34480400
3.64386480 5.83496040 5.26682370
3.17671360 8.21869230 4.03136080
3.83628210 8.23423050 6.52297030
1.49082050 7.39700530 5.81022890
1.60209980 4.58867110 6.10035580
3.76378520 3.21038330 6.22070530
5.04776380 6.01713660 4.98076530
2.50748540 3.61414440 3.95909250
5.04671640 3.61321520 3.98189280
6.14884370 3.30099750 4.84296630
--------------------------------------------------------------------------------------------------------
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 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. 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 2264
Maximum index for augmentation-charges 4060 (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) : 0.8034026E+03 (-0.2580794E+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 = 1790.81612441
-Hartree energ DENC = -7292.83592123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54889019
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00449285
eigenvalues EBANDS = -442.94481294
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.40264194 eV
energy without entropy = 803.39814909 energy(sigma->0) = 803.40114432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6958210E+03 (-0.6786144E+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 = 1790.81612441
-Hartree energ DENC = -7292.83592123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54889019
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00043704
eigenvalues EBANDS = -1138.76180460
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.58159447 eV
energy without entropy = 107.58115743 energy(sigma->0) = 107.58144879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1673377E+03 (-0.1667577E+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 = 1790.81612441
-Hartree energ DENC = -7292.83592123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54889019
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1306.10047469
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.75606319 eV
energy without entropy = -59.75751266 energy(sigma->0) = -59.75654634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5116734E+01 (-0.5101391E+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 = 1790.81612441
-Hartree energ DENC = -7292.83592123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54889019
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01322368
eigenvalues EBANDS = -1311.22898258
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.87279687 eV
energy without entropy = -64.88602055 energy(sigma->0) = -64.87720476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.6019460E-01 (-0.6007529E-01)
number of electron 76.0000357 magnetization
augmentation part 11.8773305 magnetization
Broyden mixing:
rms(total) = 0.20571E+01 rms(broyden)= 0.20480E+01
rms(prec ) = 0.23464E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7292.83592123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54889019
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01324234
eigenvalues EBANDS = -1311.28919584
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.93299147 eV
energy without entropy = -64.94623381 energy(sigma->0) = -64.93740559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5163185E+01 (-0.1778228E+01)
number of electron 76.0000330 magnetization
augmentation part 11.1992747 magnetization
Broyden mixing:
rms(total) = 0.10856E+01 rms(broyden)= 0.10849E+01
rms(prec ) = 0.11473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
1.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7378.85874719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37800784
PAW double counting = 6511.37850007 -6525.46780443
entropy T*S EENTRO = 0.01159688
eigenvalues EBANDS = -1223.75998816
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76980679 eV
energy without entropy = -59.78140367 energy(sigma->0) = -59.77367242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) : 0.2699733E+00 (-0.1227964E+00)
number of electron 76.0000328 magnetization
augmentation part 11.1512427 magnetization
Broyden mixing:
rms(total) = 0.42009E+00 rms(broyden)= 0.42002E+00
rms(prec ) = 0.45460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
1.0956 1.7336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7393.49527528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44684747
PAW double counting = 8000.21916127 -8013.28376282
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1210.94702871
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49983349 eV
energy without entropy = -59.51142987 energy(sigma->0) = -59.50369895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1984967E-01 (-0.1667708E-01)
number of electron 76.0000329 magnetization
augmentation part 11.1558785 magnetization
Broyden mixing:
rms(total) = 0.13065E+00 rms(broyden)= 0.13063E+00
rms(prec ) = 0.14736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
2.3205 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7399.86746289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89380474
PAW double counting = 8790.82918701 -8803.27010792
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1205.62562943
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47998382 eV
energy without entropy = -59.49158029 energy(sigma->0) = -59.48384931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.5987860E-02 (-0.2344844E-02)
number of electron 76.0000328 magnetization
augmentation part 11.1544591 magnetization
Broyden mixing:
rms(total) = 0.35015E-01 rms(broyden)= 0.34934E-01
rms(prec ) = 0.42369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
2.3908 1.4281 1.0194 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7404.29295471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17362264
PAW double counting = 9086.81068852 -9099.00657031
entropy T*S EENTRO = 0.01160493
eigenvalues EBANDS = -1201.73099096
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48597168 eV
energy without entropy = -59.49757661 energy(sigma->0) = -59.48983999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1802077E-02 (-0.5694862E-03)
number of electron 76.0000328 magnetization
augmentation part 11.1525859 magnetization
Broyden mixing:
rms(total) = 0.18095E-01 rms(broyden)= 0.18089E-01
rms(prec ) = 0.23817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
2.4003 1.7436 1.0081 1.0081 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7405.43547911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22278652
PAW double counting = 9080.15202675 -9092.32306965
entropy T*S EENTRO = 0.01161510
eigenvalues EBANDS = -1200.66428157
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48777376 eV
energy without entropy = -59.49938886 energy(sigma->0) = -59.49164546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.1530814E-02 (-0.1335387E-03)
number of electron 76.0000328 magnetization
augmentation part 11.1534242 magnetization
Broyden mixing:
rms(total) = 0.69542E-02 rms(broyden)= 0.69433E-02
rms(prec ) = 0.12377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
2.3895 2.1104 1.1133 0.9899 0.9935 0.9935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7406.02270236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23358912
PAW double counting = 9059.39551225 -9071.55625452
entropy T*S EENTRO = 0.01162757
eigenvalues EBANDS = -1200.09970483
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48930457 eV
energy without entropy = -59.50093214 energy(sigma->0) = -59.49318043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1269696E-02 (-0.2482722E-04)
number of electron 76.0000328 magnetization
augmentation part 11.1531483 magnetization
Broyden mixing:
rms(total) = 0.30617E-02 rms(broyden)= 0.30593E-02
rms(prec ) = 0.76213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
2.6566 2.5119 1.4314 1.0732 0.9299 0.9671 0.9671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7406.57382421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24810802
PAW double counting = 9050.10238339 -9062.26261719
entropy T*S EENTRO = 0.01164558
eigenvalues EBANDS = -1199.56489807
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49057427 eV
energy without entropy = -59.50221985 energy(sigma->0) = -59.49445613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.1346596E-02 (-0.1944043E-04)
number of electron 76.0000328 magnetization
augmentation part 11.1528895 magnetization
Broyden mixing:
rms(total) = 0.23260E-02 rms(broyden)= 0.23248E-02
rms(prec ) = 0.47636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
2.8378 2.4106 1.7594 0.9858 0.9858 1.1548 0.9614 0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7407.12020482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25858669
PAW double counting = 9042.83903370 -9054.99959398
entropy T*S EENTRO = 0.01166626
eigenvalues EBANDS = -1199.03003691
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49192086 eV
energy without entropy = -59.50358712 energy(sigma->0) = -59.49580962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.7934654E-03 (-0.1013991E-04)
number of electron 76.0000328 magnetization
augmentation part 11.1528943 magnetization
Broyden mixing:
rms(total) = 0.14932E-02 rms(broyden)= 0.14923E-02
rms(prec ) = 0.31229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5286
2.9957 2.3074 2.3074 0.9666 0.9666 1.2282 1.0695 1.0695 0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7407.37472513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26088292
PAW double counting = 9045.99311433 -9058.15260009
entropy T*S EENTRO = 0.01167872
eigenvalues EBANDS = -1198.77969328
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49271433 eV
energy without entropy = -59.50439305 energy(sigma->0) = -59.49660723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.5999923E-03 (-0.6194897E-05)
number of electron 76.0000328 magnetization
augmentation part 11.1528896 magnetization
Broyden mixing:
rms(total) = 0.75052E-03 rms(broyden)= 0.74838E-03
rms(prec ) = 0.15434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
4.2888 2.6475 2.3454 1.6291 0.9596 0.9596 1.0504 1.0504 1.0094 0.8256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7407.62955129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26243397
PAW double counting = 9049.11668866 -9061.27569832
entropy T*S EENTRO = 0.01169274
eigenvalues EBANDS = -1198.52750829
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49331432 eV
energy without entropy = -59.50500706 energy(sigma->0) = -59.49721190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1750499E-03 (-0.1733446E-05)
number of electron 76.0000328 magnetization
augmentation part 11.1529170 magnetization
Broyden mixing:
rms(total) = 0.49692E-03 rms(broyden)= 0.49671E-03
rms(prec ) = 0.96940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7254
4.9837 2.7383 2.3843 1.8402 0.9574 0.9574 1.1392 1.1392 1.0728 0.9308
0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7407.72711349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26240290
PAW double counting = 9048.95627500 -9061.11536037
entropy T*S EENTRO = 0.01169790
eigenvalues EBANDS = -1198.43001951
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49348937 eV
energy without entropy = -59.50518727 energy(sigma->0) = -59.49738867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1501206E-03 (-0.1087335E-05)
number of electron 76.0000328 magnetization
augmentation part 11.1528989 magnetization
Broyden mixing:
rms(total) = 0.27142E-03 rms(broyden)= 0.27110E-03
rms(prec ) = 0.54493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
5.8491 2.7761 2.3175 2.3175 1.5222 0.9527 0.9527 1.1981 1.0429 1.0429
0.8415 0.9760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7407.76372413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26233644
PAW double counting = 9048.84916024 -9061.00855384
entropy T*S EENTRO = 0.01169849
eigenvalues EBANDS = -1198.39318489
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49363949 eV
energy without entropy = -59.50533798 energy(sigma->0) = -59.49753899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.8526869E-04 (-0.5424283E-06)
number of electron 76.0000328 magnetization
augmentation part 11.1529001 magnetization
Broyden mixing:
rms(total) = 0.15449E-03 rms(broyden)= 0.15440E-03
rms(prec ) = 0.28912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
6.8077 3.1877 2.7684 2.4843 1.7554 0.9561 0.9561 1.2278 1.2278 1.0692
1.0431 0.8534 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7407.77759577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26225685
PAW double counting = 9048.40216668 -9060.56172424
entropy T*S EENTRO = 0.01169840
eigenvalues EBANDS = -1198.37915488
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49372476 eV
energy without entropy = -59.50542316 energy(sigma->0) = -59.49762423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.4162395E-04 (-0.3035942E-06)
number of electron 76.0000328 magnetization
augmentation part 11.1529031 magnetization
Broyden mixing:
rms(total) = 0.10932E-03 rms(broyden)= 0.10925E-03
rms(prec ) = 0.15184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9303
7.0894 3.6248 2.6031 2.3111 1.9365 1.2956 1.2956 0.9580 0.9580 1.0915
1.0915 1.0360 0.8669 0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7407.78250720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26218065
PAW double counting = 9048.32233606 -9060.48183957
entropy T*S EENTRO = 0.01169819
eigenvalues EBANDS = -1198.37426272
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49376638 eV
energy without entropy = -59.50546458 energy(sigma->0) = -59.49766578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.1036563E-04 (-0.7686659E-07)
number of electron 76.0000328 magnetization
augmentation part 11.1528970 magnetization
Broyden mixing:
rms(total) = 0.49442E-04 rms(broyden)= 0.49397E-04
rms(prec ) = 0.86256E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0445
7.6898 4.2767 2.8563 2.4691 2.1393 1.7586 1.4000 1.2952 0.9561 0.9561
1.0921 1.0921 0.9492 0.8681 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7407.78385742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26219049
PAW double counting = 9048.57723672 -9060.73669574
entropy T*S EENTRO = 0.01169818
eigenvalues EBANDS = -1198.37297717
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49377675 eV
energy without entropy = -59.50547493 energy(sigma->0) = -59.49767614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1044015E-04 (-0.8021310E-07)
number of electron 76.0000328 magnetization
augmentation part 11.1528937 magnetization
Broyden mixing:
rms(total) = 0.38078E-04 rms(broyden)= 0.38043E-04
rms(prec ) = 0.50165E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0189
7.9785 4.6397 2.8640 2.4888 2.3568 1.7037 1.2485 1.2485 0.9574 0.9574
1.0066 1.0066 1.0754 1.0395 0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7407.78466323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26216436
PAW double counting = 9048.55232315 -9060.71174972
entropy T*S EENTRO = 0.01169815
eigenvalues EBANDS = -1198.37218810
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49378719 eV
energy without entropy = -59.50548534 energy(sigma->0) = -59.49768657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.4322092E-06 (-0.1357313E-07)
number of electron 76.0000328 magnetization
augmentation part 11.1528937 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.81612441
-Hartree energ DENC = -7407.78455457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26214686
PAW double counting = 9048.56238637 -9060.72178878
entropy T*S EENTRO = 0.01169817
eigenvalues EBANDS = -1198.37230387
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49378762 eV
energy without entropy = -59.50548580 energy(sigma->0) = -59.49768701
--------------------------------------------------------------------------------------------------------
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 -95.6499 2 -95.7227 3 -75.1396 4 -85.5921 5 -85.5933
6 -85.7235 7 -85.5717 8 -85.7411 9 -86.1828 10 -85.7443
11 -87.8409 12 -87.5315
E-fermi : -6.4212 XC(G=0): -2.1867 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.3835 2.00000
2 -30.5911 2.00000
3 -30.3484 2.00000
4 -30.2470 2.00000
5 -29.7253 2.00000
6 -29.6451 2.00000
7 -29.5641 2.00000
8 -29.5450 2.00000
9 -27.4305 2.00000
10 -20.6802 2.00000
11 -15.0365 2.00000
12 -14.6518 2.00000
13 -13.9306 2.00000
14 -13.0099 2.00000
15 -12.7468 2.00000
16 -12.4612 2.00000
17 -12.1910 2.00000
18 -12.0950 2.00000
19 -11.9382 2.00000
20 -11.9079 2.00000
21 -11.7554 2.00000
22 -10.9161 2.00000
23 -10.7354 2.00000
24 -10.6437 2.00000
25 -10.5658 2.00000
26 -10.5246 2.00000
27 -10.4897 2.00000
28 -10.4037 2.00000
29 -10.0706 2.00000
30 -10.0075 2.00000
31 -9.8070 2.00000
32 -9.7066 2.00000
33 -9.5250 2.00000
34 -9.4839 2.00000
35 -9.0850 2.00000
36 -9.0000 2.00000
37 -8.7106 2.00000
38 -6.5891 1.99884
39 -5.8037 -0.00011
40 -2.3816 -0.00000
41 -0.6101 0.00000
42 0.8731 0.00000
43 0.9750 0.00000
44 1.3888 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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------------------------ 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 1050.02610 2012.22353 -1271.43845 -365.56669 149.28208 -267.05913
Hartree 2722.64278 3894.79612 790.34590 -287.97625 143.14485 -270.37626
E(xc) -407.45949 -408.41936 -408.34609 -0.05232 -0.01567 -0.05161
Local -4813.92239 -7034.95316 -621.66014 644.72633 -301.09063 558.83123
n-local -300.08131 -308.46079 -310.29484 -1.23427 -1.38734 4.34348
augment 143.54315 157.21283 151.31384 1.67396 1.76313 -5.01262
Kinetic 1575.24730 1656.21935 1638.83401 7.92637 8.56257 -21.23625
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9252167 -11.3028385 -11.1671354 -0.5028743 0.2589905 -0.5611623
in kB -15.9019571 -18.1091516 -17.8917312 -0.8056938 0.4149487 -0.8990815
external PRESSURE = -17.3009466 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
-----------------------------------------------------------------------------------------------
0.238E+02 -.555E+02 -.800E+01 -.238E+02 0.543E+02 0.804E+01 -.177E-01 0.128E+01 -.113E-01 -.456E-04 -.166E-04 0.588E-04
0.405E+02 0.284E+02 -.144E+02 -.426E+02 -.264E+02 0.161E+02 0.187E+01 -.185E+01 -.152E+01 0.228E-04 0.192E-04 0.409E-04
0.601E+02 -.243E+02 -.272E+02 -.728E+02 0.226E+02 0.318E+02 0.127E+02 0.193E+01 -.450E+01 0.993E-04 0.592E-05 0.263E-05
0.108E+02 -.233E+03 0.339E+03 -.607E+01 0.257E+03 -.382E+03 -.469E+01 -.239E+02 0.431E+02 -.149E-04 -.344E-05 0.443E-04
-.155E+03 -.236E+03 -.303E+03 0.181E+03 0.261E+03 0.338E+03 -.255E+02 -.246E+02 -.350E+02 0.213E-04 -.682E-04 0.267E-04
0.381E+03 -.129E+03 -.106E+03 -.430E+03 0.127E+03 0.118E+03 0.484E+02 0.122E+01 -.129E+02 -.108E-03 -.565E-04 0.233E-04
0.371E+03 0.595E+02 -.222E+03 -.413E+03 -.496E+02 0.246E+03 0.421E+02 -.989E+01 -.236E+02 -.147E-03 0.606E-04 0.107E-03
-.643E+02 0.278E+03 -.327E+03 0.894E+02 -.311E+03 0.356E+03 -.251E+02 0.329E+02 -.282E+02 0.102E-03 -.157E-04 -.236E-04
-.428E+03 -.149E+03 0.601E+02 0.471E+03 0.153E+03 -.685E+02 -.434E+02 -.458E+01 0.841E+01 0.114E-03 -.753E-04 0.692E-04
0.232E+03 0.186E+03 0.348E+03 -.247E+03 -.205E+03 -.390E+03 0.150E+02 0.196E+02 0.425E+02 -.681E-05 -.449E-04 -.111E-03
-.370E+02 0.954E+02 0.391E+03 0.134E+02 -.897E+02 -.416E+03 0.240E+02 -.594E+01 0.246E+02 0.103E-03 -.389E-04 -.249E-04
-.452E+03 0.185E+03 -.121E+03 0.480E+03 -.193E+03 0.143E+03 -.280E+02 0.815E+01 -.219E+02 -.557E-04 0.151E-03 -.626E-04
-----------------------------------------------------------------------------------------------
-.174E+02 0.568E+01 0.901E+01 0.171E-12 -.284E-13 -.142E-12 0.174E+02 -.568E+01 -.903E+01 0.842E-04 -.828E-04 0.151E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02460 7.44520 5.41074 -0.011572 0.079117 0.025970
2.95506 4.25288 5.34480 -0.228347 0.118191 0.241513
3.64386 5.83496 5.26682 0.018259 0.208417 0.066571
3.17671 8.21869 4.03136 0.035224 0.009089 0.108472
3.83628 8.23423 6.52297 -0.033427 0.014436 -0.098295
1.49082 7.39701 5.81023 0.110509 -0.044233 -0.061284
1.60210 4.58867 6.10036 -0.274654 -0.015252 0.112393
3.76379 3.21038 6.22071 -0.021118 0.036390 -0.026757
5.04776 6.01714 4.98077 -0.141095 -0.150544 0.005375
2.50749 3.61414 3.95909 0.185051 -0.051618 -0.051848
5.04672 3.61322 3.98189 0.393549 -0.255578 -0.120395
6.14884 3.30100 4.84297 -0.032379 0.051585 -0.201715
-----------------------------------------------------------------------------------
total drift: 0.010448 -0.000462 -0.011734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4937876218 eV
energy without entropy= -59.5054857962 energy(sigma->0) = -59.49768701
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.625 0.952 0.504 2.081
2 0.623 0.952 0.507 2.082
3 0.975 2.097 0.020 3.092
4 1.475 3.748 0.006 5.229
5 1.475 3.748 0.006 5.229
6 1.475 3.747 0.006 5.229
7 1.475 3.753 0.006 5.234
8 1.475 3.750 0.006 5.231
9 1.492 3.639 0.010 5.141
10 1.475 3.747 0.006 5.228
11 1.510 3.543 0.010 5.063
12 1.512 3.529 0.010 5.050
--------------------------------------------------
tot 15.59 37.20 1.10 53.89
total amount of memory used by VASP MPI-rank0 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. 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): 177.930
User time (sec): 177.118
System time (sec): 0.812
Elapsed time (sec): 178.014
Maximum memory used (kb): 904076.
Average memory used (kb): N/A
Minor page faults: 166952
Major page faults: 0
Voluntary context switches: 2326