./iterations/neb0_image02_iter53_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 01:56:19
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 0.744 0.543- 6 1.58 5 1.59 4 1.59 3 1.73
2 0.296 0.424 0.534- 7 1.59 8 1.59 10 1.59 3 1.73
3 0.363 0.583 0.529- 9 1.45 2 1.73 1 1.73
4 0.319 0.820 0.404- 1 1.59
5 0.386 0.823 0.652- 1 1.59
6 0.150 0.740 0.584- 1 1.58
7 0.160 0.456 0.610- 2 1.59
8 0.377 0.319 0.621- 2 1.59
9 0.500 0.607 0.489- 3 1.45
10 0.254 0.356 0.396- 2 1.59
11 0.507 0.371 0.398- 12 1.43
12 0.611 0.331 0.488- 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)
0.302563540 0.744438460 0.542788370
0.295595410 0.424100650 0.533849450
0.362526690 0.583038760 0.528550160
0.318737850 0.819843280 0.404128000
0.385858880 0.823222720 0.652262060
0.149724840 0.739508400 0.584023280
0.159578960 0.455703710 0.609679140
0.377181280 0.318956460 0.620722610
0.499846560 0.606546080 0.488985110
0.254319940 0.355899880 0.396270980
0.507238610 0.370588810 0.398056270
0.611231190 0.330904590 0.487955320
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)
0.30256354 0.74443846 0.54278837
0.29559541 0.42410065 0.53384945
0.36252669 0.58303876 0.52855016
0.31873785 0.81984328 0.40412800
0.38585888 0.82322272 0.65226206
0.14972484 0.73950840 0.58402328
0.15957896 0.45570371 0.60967914
0.37718128 0.31895646 0.62072261
0.49984656 0.60654608 0.48898511
0.25431994 0.35589988 0.39627098
0.50723861 0.37058881 0.39805627
0.61123119 0.33090459 0.48795532
position of ions in cartesian coordinates (Angst):
3.02563540 7.44438460 5.42788370
2.95595410 4.24100650 5.33849450
3.62526690 5.83038760 5.28550160
3.18737850 8.19843280 4.04128000
3.85858880 8.23222720 6.52262060
1.49724840 7.39508400 5.84023280
1.59578960 4.55703710 6.09679140
3.77181280 3.18956460 6.20722610
4.99846560 6.06546080 4.88985110
2.54319940 3.55899880 3.96270980
5.07238610 3.70588810 3.98056270
6.11231190 3.30904590 4.87955320
--------------------------------------------------------------------------------------------------------
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 2268
Maximum index for augmentation-charges 4058 (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) : 0.8045177E+03 (-0.2579888E+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 = 1813.83395737
-Hartree energ DENC = -7315.70776635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57509424
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00248418
eigenvalues EBANDS = -441.99497384
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.51769590 eV
energy without entropy = 804.52018007 energy(sigma->0) = 804.51852396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6964098E+03 (-0.6798349E+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 = 1813.83395737
-Hartree energ DENC = -7315.70776635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57509424
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00337724
eigenvalues EBANDS = -1138.40389028
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.10788639 eV
energy without entropy = 108.11126363 energy(sigma->0) = 108.10901213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1678720E+03 (-0.1671242E+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 = 1813.83395737
-Hartree energ DENC = -7315.70776635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57509424
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1306.28067063
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76406724 eV
energy without entropy = -59.76551672 energy(sigma->0) = -59.76455040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5082214E+01 (-0.5066849E+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 = 1813.83395737
-Hartree energ DENC = -7315.70776635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57509424
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01531457
eigenvalues EBANDS = -1311.37674962
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.84628114 eV
energy without entropy = -64.86159571 energy(sigma->0) = -64.85138600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.6014661E-01 (-0.6002944E-01)
number of electron 76.0000241 magnetization
augmentation part 11.8777724 magnetization
Broyden mixing:
rms(total) = 0.20569E+01 rms(broyden)= 0.20483E+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 = 1813.83395737
-Hartree energ DENC = -7315.70776635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57509424
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01531850
eigenvalues EBANDS = -1311.43690016
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.90642775 eV
energy without entropy = -64.92174625 energy(sigma->0) = -64.91153392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5164181E+01 (-0.1780465E+01)
number of electron 76.0000240 magnetization
augmentation part 11.1982715 magnetization
Broyden mixing:
rms(total) = 0.10811E+01 rms(broyden)= 0.10803E+01
rms(prec ) = 0.11433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
1.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7401.75315029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40741977
PAW double counting = 6511.56272313 -6525.65569903
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1223.88159829
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.74224696 eV
energy without entropy = -59.75384354 energy(sigma->0) = -59.74611249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 878
total energy-change (2. order) : 0.2727689E+00 (-0.1257924E+00)
number of electron 76.0000241 magnetization
augmentation part 11.1498316 magnetization
Broyden mixing:
rms(total) = 0.42126E+00 rms(broyden)= 0.42119E+00
rms(prec ) = 0.45575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
1.0994 1.7463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7416.48024049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47955280
PAW double counting = 7993.80146453 -8006.86165842
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1210.98665401
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46947808 eV
energy without entropy = -59.48107443 energy(sigma->0) = -59.47334353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2185911E-01 (-0.1724629E-01)
number of electron 76.0000240 magnetization
augmentation part 11.1559292 magnetization
Broyden mixing:
rms(total) = 0.12831E+00 rms(broyden)= 0.12828E+00
rms(prec ) = 0.14522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.3146 1.1169 1.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7422.84219485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92327178
PAW double counting = 8793.64503396 -8806.07151068
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1205.68027669
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44761897 eV
energy without entropy = -59.45921532 energy(sigma->0) = -59.45148442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.5137151E-02 (-0.2344588E-02)
number of electron 76.0000240 magnetization
augmentation part 11.1536952 magnetization
Broyden mixing:
rms(total) = 0.35071E-01 rms(broyden)= 0.34996E-01
rms(prec ) = 0.42791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
2.3906 1.4279 1.0155 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7427.28896207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20166508
PAW double counting = 9082.56327373 -9094.75669789
entropy T*S EENTRO = 0.01159717
eigenvalues EBANDS = -1201.75009330
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45275612 eV
energy without entropy = -59.46435329 energy(sigma->0) = -59.45662184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1756775E-02 (-0.5805931E-03)
number of electron 76.0000240 magnetization
augmentation part 11.1518839 magnetization
Broyden mixing:
rms(total) = 0.18028E-01 rms(broyden)= 0.18023E-01
rms(prec ) = 0.24026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
2.4006 1.7384 1.0028 1.0028 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7428.44398351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25059988
PAW double counting = 9078.09972719 -9090.26686106
entropy T*S EENTRO = 0.01159847
eigenvalues EBANDS = -1200.67205502
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45451290 eV
energy without entropy = -59.46611136 energy(sigma->0) = -59.45837905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.1508445E-02 (-0.1331165E-03)
number of electron 76.0000240 magnetization
augmentation part 11.1528331 magnetization
Broyden mixing:
rms(total) = 0.69346E-02 rms(broyden)= 0.69251E-02
rms(prec ) = 0.12620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
2.3883 2.1075 1.1225 0.9964 0.9934 0.9934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7429.04109156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26103093
PAW double counting = 9058.12007088 -9070.27628179
entropy T*S EENTRO = 0.01160043
eigenvalues EBANDS = -1200.09781138
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45602134 eV
energy without entropy = -59.46762178 energy(sigma->0) = -59.45988815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1345929E-02 (-0.2611714E-04)
number of electron 76.0000240 magnetization
augmentation part 11.1525452 magnetization
Broyden mixing:
rms(total) = 0.30374E-02 rms(broyden)= 0.30352E-02
rms(prec ) = 0.77544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
2.6907 2.4784 1.4345 1.0855 0.9407 0.9656 0.9656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7429.62953826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27619206
PAW double counting = 9048.80600081 -9060.96181422
entropy T*S EENTRO = 0.01160359
eigenvalues EBANDS = -1199.52627241
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45736727 eV
energy without entropy = -59.46897086 energy(sigma->0) = -59.46123513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1406402E-02 (-0.1988002E-04)
number of electron 76.0000240 magnetization
augmentation part 11.1523052 magnetization
Broyden mixing:
rms(total) = 0.23202E-02 rms(broyden)= 0.23193E-02
rms(prec ) = 0.48319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.8283 2.3842 1.8032 1.1701 0.9832 0.9832 0.9663 0.8758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7430.20118660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28690149
PAW double counting = 9041.95268012 -9054.10879703
entropy T*S EENTRO = 0.01160734
eigenvalues EBANDS = -1198.96644014
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45877367 eV
energy without entropy = -59.47038101 energy(sigma->0) = -59.46264279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.8549553E-03 (-0.1061079E-04)
number of electron 76.0000240 magnetization
augmentation part 11.1522891 magnetization
Broyden mixing:
rms(total) = 0.14363E-02 rms(broyden)= 0.14355E-02
rms(prec ) = 0.31042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
3.0436 2.3640 2.3640 1.2825 0.9675 0.9675 1.0684 1.0684 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7430.47798966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28931673
PAW double counting = 9045.36456727 -9057.51982191
entropy T*S EENTRO = 0.01160967
eigenvalues EBANDS = -1198.69377188
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45962863 eV
energy without entropy = -59.47123829 energy(sigma->0) = -59.46349852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.6217582E-03 (-0.6388723E-05)
number of electron 76.0000240 magnetization
augmentation part 11.1523070 magnetization
Broyden mixing:
rms(total) = 0.76904E-03 rms(broyden)= 0.76702E-03
rms(prec ) = 0.15429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
4.3700 2.6516 2.3192 1.6548 0.9572 0.9572 1.0838 1.0364 1.0364 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7430.74722629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29073596
PAW double counting = 9048.22751137 -9060.38224907
entropy T*S EENTRO = 0.01161216
eigenvalues EBANDS = -1198.42709567
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46025039 eV
energy without entropy = -59.47186255 energy(sigma->0) = -59.46412111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.1752504E-03 (-0.1578379E-05)
number of electron 76.0000240 magnetization
augmentation part 11.1523262 magnetization
Broyden mixing:
rms(total) = 0.47445E-03 rms(broyden)= 0.47424E-03
rms(prec ) = 0.97078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
4.8953 2.7332 2.3754 1.8376 0.9561 0.9561 1.1393 1.1393 1.0523 0.9618
0.8401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7430.84100744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29070562
PAW double counting = 9047.90915655 -9060.06405777
entropy T*S EENTRO = 0.01161300
eigenvalues EBANDS = -1198.33329675
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46042564 eV
energy without entropy = -59.47203864 energy(sigma->0) = -59.46429664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1615021E-03 (-0.1074996E-05)
number of electron 76.0000240 magnetization
augmentation part 11.1523026 magnetization
Broyden mixing:
rms(total) = 0.28482E-03 rms(broyden)= 0.28449E-03
rms(prec ) = 0.55220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
5.9318 2.8105 2.3684 2.3684 1.5582 0.9501 0.9501 1.1930 1.0190 1.0190
0.8588 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7430.88015180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29070173
PAW double counting = 9048.06675889 -9060.22192617
entropy T*S EENTRO = 0.01161303
eigenvalues EBANDS = -1198.29404397
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46058714 eV
energy without entropy = -59.47220017 energy(sigma->0) = -59.46445815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.8515635E-04 (-0.5405602E-06)
number of electron 76.0000240 magnetization
augmentation part 11.1523015 magnetization
Broyden mixing:
rms(total) = 0.16342E-03 rms(broyden)= 0.16333E-03
rms(prec ) = 0.29529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9426
6.8207 3.1497 2.8042 2.4972 1.7383 1.2344 1.2344 0.9556 0.9556 1.0881
1.0297 0.8730 0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7430.89713779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29066955
PAW double counting = 9047.64372047 -9059.79904518
entropy T*S EENTRO = 0.01161300
eigenvalues EBANDS = -1198.27695350
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46067230 eV
energy without entropy = -59.47228529 energy(sigma->0) = -59.46454329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.4290238E-04 (-0.2950169E-06)
number of electron 76.0000240 magnetization
augmentation part 11.1523086 magnetization
Broyden mixing:
rms(total) = 0.11174E-03 rms(broyden)= 0.11167E-03
rms(prec ) = 0.15391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
7.1324 3.6217 2.5896 2.2741 2.0317 1.3031 1.3031 0.9570 0.9570 1.0961
1.0961 1.0238 0.8691 0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7430.90171325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29054811
PAW double counting = 9047.45859230 -9059.61384957
entropy T*S EENTRO = 0.01161296
eigenvalues EBANDS = -1198.27236691
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46071520 eV
energy without entropy = -59.47232816 energy(sigma->0) = -59.46458618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1063500E-04 (-0.7900760E-07)
number of electron 76.0000240 magnetization
augmentation part 11.1523034 magnetization
Broyden mixing:
rms(total) = 0.49520E-04 rms(broyden)= 0.49477E-04
rms(prec ) = 0.86373E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0330
7.6412 4.2377 2.7694 2.2911 2.2911 1.7346 1.5149 0.9553 0.9553 1.2537
1.0865 1.0865 0.9400 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7430.90337123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29056428
PAW double counting = 9047.74957985 -9059.90477378
entropy T*S EENTRO = 0.01161295
eigenvalues EBANDS = -1198.27079905
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46072583 eV
energy without entropy = -59.47233878 energy(sigma->0) = -59.46459682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.9995675E-05 (-0.7542787E-07)
number of electron 76.0000240 magnetization
augmentation part 11.1523034 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1813.83395737
-Hartree energ DENC = -7430.90460837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29056379
PAW double counting = 9047.72774795 -9059.88292541
entropy T*S EENTRO = 0.01161294
eigenvalues EBANDS = -1198.26958789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46073583 eV
energy without entropy = -59.47234877 energy(sigma->0) = -59.46460681
--------------------------------------------------------------------------------------------------------
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 -95.6431 2 -95.7182 3 -75.1580 4 -85.5998 5 -85.6061
6 -85.7438 7 -85.5783 8 -85.6361 9 -86.2003 10 -85.7161
11 -87.8561 12 -87.5522
E-fermi : -6.4686 XC(G=0): -2.1823 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4325 2.00000
2 -30.6061 2.00000
3 -30.3044 2.00000
4 -30.2553 2.00000
5 -29.6681 2.00000
6 -29.6355 2.00000
7 -29.5599 2.00000
8 -29.5554 2.00000
9 -27.4324 2.00000
10 -20.7065 2.00000
11 -15.0633 2.00000
12 -14.6844 2.00000
13 -13.9081 2.00000
14 -13.0041 2.00000
15 -12.7731 2.00000
16 -12.4862 2.00000
17 -12.1857 2.00000
18 -12.0696 2.00000
19 -11.9356 2.00000
20 -11.9167 2.00000
21 -11.7463 2.00000
22 -10.9355 2.00000
23 -10.7059 2.00000
24 -10.6029 2.00000
25 -10.5619 2.00000
26 -10.5263 2.00000
27 -10.4896 2.00000
28 -10.3794 2.00000
29 -10.0625 2.00000
30 -9.9487 2.00000
31 -9.8058 2.00000
32 -9.7078 2.00000
33 -9.5126 2.00000
34 -9.4874 2.00000
35 -9.0926 2.00000
36 -9.0114 2.00000
37 -8.7014 2.00000
38 -6.6364 1.99865
39 -5.7891 -0.00002
40 -2.4049 -0.00000
41 -0.5991 0.00000
42 0.8758 0.00000
43 0.9896 0.00000
44 1.3749 0.00000
45 1.4776 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4337 2.00000
2 -30.6075 2.00000
3 -30.3058 2.00000
4 -30.2565 2.00000
5 -29.6694 2.00000
6 -29.6370 2.00000
7 -29.5611 2.00000
8 -29.5566 2.00000
9 -27.4340 2.00000
10 -20.7068 2.00000
11 -15.0642 2.00000
12 -14.6851 2.00000
13 -13.9089 2.00000
14 -13.0049 2.00000
15 -12.7742 2.00000
16 -12.4870 2.00000
17 -12.1867 2.00000
18 -12.0704 2.00000
19 -11.9369 2.00000
20 -11.9173 2.00000
21 -11.7474 2.00000
22 -10.9369 2.00000
23 -10.7073 2.00000
24 -10.6044 2.00000
25 -10.5634 2.00000
26 -10.5275 2.00000
27 -10.4913 2.00000
28 -10.3805 2.00000
29 -10.0642 2.00000
30 -9.9501 2.00000
31 -9.8071 2.00000
32 -9.7094 2.00000
33 -9.5141 2.00000
34 -9.4889 2.00000
35 -9.0950 2.00000
36 -9.0138 2.00000
37 -8.7033 2.00000
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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 998.87474 2058.24894 -1243.29469 -362.21083 120.88624 -321.96184
Hartree 2691.93582 3929.36447 809.60431 -285.22722 122.03664 -303.59821
E(xc) -407.52462 -408.41912 -408.33940 -0.05445 -0.03903 -0.10675
Local -4738.31669 -7113.01386 -665.30954 637.90197 -254.66654 642.71810
n-local -301.27193 -307.82131 -309.71083 -1.18127 -1.74774 3.55602
augment 144.59410 156.73155 150.72486 1.86494 2.36673 -4.47135
Kinetic 1581.89403 1653.57972 1635.20943 8.11652 11.45477 -16.61149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7359176 -11.2509764 -11.0372439 -0.7903316 0.2910744 -0.4755199
in kB -15.5986664 -18.0260594 -17.6836219 -1.2662514 0.4663528 -0.7618672
external PRESSURE = -17.1027826 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
-----------------------------------------------------------------------------------------------
0.290E+02 -.581E+02 -.134E+02 -.290E+02 0.566E+02 0.133E+02 -.139E-01 0.149E+01 0.109E+00 -.972E-04 0.507E-04 0.334E-04
0.441E+02 0.244E+02 -.149E+02 -.460E+02 -.230E+02 0.166E+02 0.177E+01 -.157E+01 -.129E+01 0.681E-05 -.294E-04 0.965E-04
0.616E+02 -.157E+02 -.465E+02 -.736E+02 0.136E+02 0.535E+02 0.121E+02 0.226E+01 -.699E+01 0.266E-03 -.376E-05 -.652E-04
0.159E+02 -.237E+03 0.341E+03 -.107E+02 0.261E+03 -.385E+03 -.522E+01 -.234E+02 0.435E+02 -.985E-05 0.486E-04 0.832E-05
-.159E+03 -.236E+03 -.304E+03 0.186E+03 0.261E+03 0.339E+03 -.264E+02 -.246E+02 -.345E+02 0.646E-04 -.345E-04 0.384E-04
0.381E+03 -.128E+03 -.111E+03 -.430E+03 0.126E+03 0.125E+03 0.484E+02 0.147E+01 -.133E+02 -.234E-03 -.104E-04 0.336E-04
0.371E+03 0.612E+02 -.218E+03 -.414E+03 -.521E+02 0.242E+03 0.421E+02 -.910E+01 -.236E+02 -.258E-03 0.456E-04 0.159E-03
-.639E+02 0.278E+03 -.327E+03 0.888E+02 -.311E+03 0.354E+03 -.250E+02 0.330E+02 -.275E+02 0.157E-03 -.305E-04 -.497E-04
-.421E+03 -.155E+03 0.885E+02 0.463E+03 0.161E+03 -.100E+03 -.421E+02 -.579E+01 0.117E+02 0.480E-03 -.781E-04 -.110E-04
0.230E+03 0.194E+03 0.346E+03 -.243E+03 -.215E+03 -.388E+03 0.136E+02 0.214E+02 0.421E+02 0.381E-04 -.283E-05 -.652E-04
-.560E+02 0.751E+02 0.400E+03 0.339E+02 -.670E+02 -.426E+03 0.225E+02 -.844E+01 0.258E+02 0.272E-03 -.527E-04 0.115E-03
-.449E+03 0.201E+03 -.133E+03 0.475E+03 -.211E+03 0.156E+03 -.266E+02 0.105E+02 -.231E+02 -.658E-04 0.222E-03 -.996E-04
-----------------------------------------------------------------------------------------------
-.152E+02 0.283E+01 0.705E+01 -.171E-12 0.568E-13 -.284E-13 0.152E+02 -.281E+01 -.706E+01 0.618E-03 0.124E-03 0.194E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02564 7.44438 5.42788 -0.025449 0.008776 0.007748
2.95595 4.24101 5.33849 -0.182746 -0.175651 0.380613
3.62527 5.83039 5.28550 0.059359 0.220191 -0.021048
3.18738 8.19843 4.04128 -0.026006 0.063071 0.063617
3.85859 8.23223 6.52262 -0.049865 0.041055 -0.035941
1.49725 7.39508 5.84023 0.037013 0.024940 -0.030066
1.59579 4.55704 6.09679 -0.143713 -0.001842 0.025624
3.77181 3.18956 6.20723 -0.103343 0.183842 -0.036370
4.99847 6.06546 4.88985 -0.092169 -0.181817 0.054536
2.54320 3.55900 3.96271 0.080158 0.100068 -0.080172
5.07239 3.70589 3.98056 0.389768 -0.346579 -0.131336
6.11231 3.30905 4.87955 0.056994 0.063946 -0.197205
-----------------------------------------------------------------------------------
total drift: 0.020121 0.020986 -0.015022
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4607358283 eV
energy without entropy= -59.4723487684 energy(sigma->0) = -59.46460681
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.626 0.955 0.509 2.090
2 0.622 0.948 0.503 2.073
3 0.978 2.095 0.020 3.092
4 1.475 3.749 0.006 5.230
5 1.475 3.749 0.006 5.230
6 1.475 3.748 0.006 5.230
7 1.475 3.751 0.006 5.232
8 1.475 3.749 0.006 5.230
9 1.492 3.639 0.010 5.141
10 1.475 3.747 0.006 5.229
11 1.510 3.544 0.010 5.064
12 1.512 3.529 0.010 5.051
--------------------------------------------------
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): 176.728
User time (sec): 175.892
System time (sec): 0.836
Elapsed time (sec): 176.907
Maximum memory used (kb): 907380.
Average memory used (kb): N/A
Minor page faults: 175527
Major page faults: 0
Voluntary context switches: 2265