./iterations/neb0_image09_iter26_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 00:20:27
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 0.323 0.770 0.524- 6 1.57 5 1.58 4 1.58 3 1.82
2 0.324 0.304 0.544- 7 1.57 10 1.58 8 1.59 12 1.66
3 0.433 0.625 0.516- 9 1.42 11 1.44 1 1.82
4 0.319 0.859 0.394- 1 1.58
5 0.386 0.852 0.643- 1 1.58
6 0.178 0.725 0.565- 1 1.57
7 0.249 0.423 0.616- 2 1.57
8 0.298 0.170 0.627- 2 1.59
9 0.554 0.686 0.471- 3 1.42
10 0.277 0.294 0.393- 2 1.58
11 0.396 0.540 0.406- 3 1.44
12 0.488 0.325 0.547- 2 1.66
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.322684350 0.769666110 0.524185710
0.323668690 0.304079370 0.544437790
0.433280290 0.625073720 0.516293660
0.318738770 0.859449020 0.394423020
0.386291370 0.851737780 0.642640670
0.177551280 0.724755190 0.565447790
0.248820470 0.422725540 0.615637640
0.298409950 0.170314370 0.627332070
0.553516370 0.685778640 0.470982400
0.277489290 0.293584240 0.393241650
0.395780620 0.540227780 0.405856790
0.488172280 0.325360020 0.546791550
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)
0.32268435 0.76966611 0.52418571
0.32366869 0.30407937 0.54443779
0.43328029 0.62507372 0.51629366
0.31873877 0.85944902 0.39442302
0.38629137 0.85173778 0.64264067
0.17755128 0.72475519 0.56544779
0.24882047 0.42272554 0.61563764
0.29840995 0.17031437 0.62733207
0.55351637 0.68577864 0.47098240
0.27748929 0.29358424 0.39324165
0.39578062 0.54022778 0.40585679
0.48817228 0.32536002 0.54679155
position of ions in cartesian coordinates (Angst):
3.22684350 7.69666110 5.24185710
3.23668690 3.04079370 5.44437790
4.33280290 6.25073720 5.16293660
3.18738770 8.59449020 3.94423020
3.86291370 8.51737780 6.42640670
1.77551280 7.24755190 5.65447790
2.48820470 4.22725540 6.15637640
2.98409950 1.70314370 6.27332070
5.53516370 6.85778640 4.70982400
2.77489290 2.93584240 3.93241650
3.95780620 5.40227780 4.05856790
4.88172280 3.25360020 5.46791550
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2270
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7968256E+03 (-0.2594795E+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 = 1865.60824588
-Hartree energ DENC = -7361.50381526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51680301
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00506752
eigenvalues EBANDS = -455.60445437
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.82558038 eV
energy without entropy = 796.83064791 energy(sigma->0) = 796.82726956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6963112E+03 (-0.6792816E+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 = 1865.60824588
-Hartree energ DENC = -7361.50381526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51680301
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00173613
eigenvalues EBANDS = -1151.92247518
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.51436323 eV
energy without entropy = 100.51262710 energy(sigma->0) = 100.51378452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.1638928E+03 (-0.1635219E+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 = 1865.60824588
-Hartree energ DENC = -7361.50381526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51680301
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01205920
eigenvalues EBANDS = -1315.82559933
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.37843785 eV
energy without entropy = -63.39049705 energy(sigma->0) = -63.38245758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4636513E+01 (-0.4618273E+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 = 1865.60824588
-Hartree energ DENC = -7361.50381526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51680301
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159759
eigenvalues EBANDS = -1320.46165088
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.01495100 eV
energy without entropy = -68.02654859 energy(sigma->0) = -68.01881687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.5611023E-01 (-0.5595285E-01)
number of electron 75.9999769 magnetization
augmentation part 12.0582738 magnetization
Broyden mixing:
rms(total) = 0.19555E+01 rms(broyden)= 0.19512E+01
rms(prec ) = 0.22477E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7361.50381526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51680301
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -1320.51776002
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.07106123 eV
energy without entropy = -68.08265774 energy(sigma->0) = -68.07492674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.4630031E+01 (-0.1883396E+01)
number of electron 75.9999780 magnetization
augmentation part 11.2224779 magnetization
Broyden mixing:
rms(total) = 0.10756E+01 rms(broyden)= 0.10749E+01
rms(prec ) = 0.11269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
1.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7460.26170217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09807358
PAW double counting = 6537.80026655 -6552.50961384
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1220.92040059
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44103036 eV
energy without entropy = -63.45262679 energy(sigma->0) = -63.44489583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1533009E+00 (-0.9382503E-01)
number of electron 75.9999780 magnetization
augmentation part 11.1963797 magnetization
Broyden mixing:
rms(total) = 0.39789E+00 rms(broyden)= 0.39786E+00
rms(prec ) = 0.43173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
1.0583 1.6052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7471.21111504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90893719
PAW double counting = 7965.55650786 -7978.88786152
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1212.00654408
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28772945 eV
energy without entropy = -63.29932591 energy(sigma->0) = -63.29159494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3538453E-02 (-0.8925505E-02)
number of electron 75.9999780 magnetization
augmentation part 11.1978688 magnetization
Broyden mixing:
rms(total) = 0.13688E+00 rms(broyden)= 0.13687E+00
rms(prec ) = 0.15336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
2.3737 1.0828 1.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7477.44074535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34328535
PAW double counting = 8726.20125850 -8738.73967823
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1207.00065739
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28419100 eV
energy without entropy = -63.29578745 energy(sigma->0) = -63.28805648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1025692E-01 (-0.1939438E-02)
number of electron 75.9999781 magnetization
augmentation part 11.1926735 magnetization
Broyden mixing:
rms(total) = 0.32856E-01 rms(broyden)= 0.32843E-01
rms(prec ) = 0.39747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.4215 1.6332 1.0035 1.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7482.66191839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68143685
PAW double counting = 9121.89159401 -9134.03307571
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1202.52483082
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.29444792 eV
energy without entropy = -63.30604438 energy(sigma->0) = -63.29831341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2035695E-02 (-0.4729468E-03)
number of electron 75.9999781 magnetization
augmentation part 11.1911958 magnetization
Broyden mixing:
rms(total) = 0.16029E-01 rms(broyden)= 0.16017E-01
rms(prec ) = 0.21019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
2.4675 1.8245 0.9658 0.9658 0.9557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7483.91729299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72494223
PAW double counting = 9087.37510808 -9099.49229061
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1201.33929645
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.29648362 eV
energy without entropy = -63.30808008 energy(sigma->0) = -63.30034910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1070330E-02 (-0.5930551E-04)
number of electron 75.9999781 magnetization
augmentation part 11.1919110 magnetization
Broyden mixing:
rms(total) = 0.73034E-02 rms(broyden)= 0.73009E-02
rms(prec ) = 0.12319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
2.5359 2.0491 1.1379 1.1379 0.8408 1.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7484.25243284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72971314
PAW double counting = 9069.38137212 -9081.49105497
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1201.01749753
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.29755394 eV
energy without entropy = -63.30915041 energy(sigma->0) = -63.30141943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1444557E-02 (-0.3710060E-04)
number of electron 75.9999781 magnetization
augmentation part 11.1923205 magnetization
Broyden mixing:
rms(total) = 0.31795E-02 rms(broyden)= 0.31764E-02
rms(prec ) = 0.73219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
2.7200 2.3884 1.4619 1.0001 1.0001 0.9011 0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7484.71030445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73573089
PAW double counting = 9049.74020616 -9061.85040177
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1200.56657546
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.29899850 eV
energy without entropy = -63.31059496 energy(sigma->0) = -63.30286399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 817
total energy-change (2. order) :-0.1132617E-02 (-0.1834363E-04)
number of electron 75.9999781 magnetization
augmentation part 11.1919992 magnetization
Broyden mixing:
rms(total) = 0.34959E-02 rms(broyden)= 0.34951E-02
rms(prec ) = 0.53210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
2.9622 2.4353 1.8848 1.1092 1.1092 1.0233 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7485.11723443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74170068
PAW double counting = 9040.97759361 -9053.09133813
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1200.16319897
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30013112 eV
energy without entropy = -63.31172758 energy(sigma->0) = -63.30399661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.9113883E-03 (-0.1687913E-04)
number of electron 75.9999781 magnetization
augmentation part 11.1913940 magnetization
Broyden mixing:
rms(total) = 0.16781E-02 rms(broyden)= 0.16769E-02
rms(prec ) = 0.29066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6112
3.4695 2.4897 2.1782 1.2850 0.9234 1.0742 1.0742 1.0033 1.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7485.42061753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74565157
PAW double counting = 9047.25169629 -9059.36612052
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1199.86399844
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30104251 eV
energy without entropy = -63.31263897 energy(sigma->0) = -63.30490800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.4336089E-03 (-0.5101866E-05)
number of electron 75.9999781 magnetization
augmentation part 11.1918446 magnetization
Broyden mixing:
rms(total) = 0.63372E-03 rms(broyden)= 0.63221E-03
rms(prec ) = 0.14377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
4.2828 2.6900 2.2691 1.6626 1.1636 1.0657 1.0657 0.9520 0.9535 0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7485.52986504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74302125
PAW double counting = 9050.31538588 -9062.42671322
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1199.75565112
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30147612 eV
energy without entropy = -63.31307258 energy(sigma->0) = -63.30534160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) :-0.2181658E-03 (-0.1698003E-05)
number of electron 75.9999781 magnetization
augmentation part 11.1917137 magnetization
Broyden mixing:
rms(total) = 0.54730E-03 rms(broyden)= 0.54704E-03
rms(prec ) = 0.94743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
5.2341 2.7401 2.3325 1.8681 1.2201 1.2201 1.0780 1.0780 0.9350 0.9488
0.9488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7485.62547600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74391130
PAW double counting = 9051.41896691 -9063.53127180
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1199.66017082
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30169428 eV
energy without entropy = -63.31329074 energy(sigma->0) = -63.30555977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.1307918E-03 (-0.8788534E-06)
number of electron 75.9999781 magnetization
augmentation part 11.1917201 magnetization
Broyden mixing:
rms(total) = 0.33781E-03 rms(broyden)= 0.33758E-03
rms(prec ) = 0.56511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8571
6.1236 2.9540 2.3792 2.1371 1.4903 1.1073 1.1073 0.9367 0.9367 0.9207
1.0960 1.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7485.65332555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74380630
PAW double counting = 9051.15932975 -9063.27142147
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1199.63256022
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30182507 eV
energy without entropy = -63.31342154 energy(sigma->0) = -63.30569056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.7429825E-04 (-0.4212451E-06)
number of electron 75.9999781 magnetization
augmentation part 11.1917145 magnetization
Broyden mixing:
rms(total) = 0.16195E-03 rms(broyden)= 0.16189E-03
rms(prec ) = 0.29255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
6.8328 3.1324 2.5876 2.3676 1.6161 1.2519 1.2519 1.1349 1.1349 0.9394
0.9394 0.9290 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7485.66946260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74387875
PAW double counting = 9050.70720889 -9062.81950203
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1199.61636851
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30189937 eV
energy without entropy = -63.31349583 energy(sigma->0) = -63.30576486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.3920111E-04 (-0.3038170E-06)
number of electron 75.9999781 magnetization
augmentation part 11.1917200 magnetization
Broyden mixing:
rms(total) = 0.16268E-03 rms(broyden)= 0.16256E-03
rms(prec ) = 0.21228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9373
7.1921 3.6030 2.6321 2.2738 1.8998 1.1199 1.1199 1.3219 0.9447 0.9447
1.0801 1.0801 0.9293 0.9804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7485.67353429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74385741
PAW double counting = 9050.33894448 -9062.45125502
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1199.61229729
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30193857 eV
energy without entropy = -63.31353504 energy(sigma->0) = -63.30580406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8942122E-05 (-0.6017434E-07)
number of electron 75.9999781 magnetization
augmentation part 11.1917200 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1865.60824588
-Hartree energ DENC = -7485.67392283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74382376
PAW double counting = 9050.41844675 -9062.53066784
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1199.61197348
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30194752 eV
energy without entropy = -63.31354398 energy(sigma->0) = -63.30581300
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.0303 2 -95.9782 3 -76.8530 4 -86.1001 5 -85.9349
6 -86.1197 7 -85.9500 8 -85.7241 9 -86.3963 10 -85.8022
11 -86.3606 12 -85.0475
E-fermi : -6.2304 XC(G=0): -2.1671 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7477 2.00000
2 -30.7245 2.00000
3 -30.5566 2.00000
4 -30.0927 2.00000
5 -29.9843 2.00000
6 -29.8647 2.00000
7 -29.8543 2.00000
8 -29.7183 2.00000
9 -28.9262 2.00000
10 -20.0466 2.00000
11 -14.5948 2.00000
12 -14.0503 2.00000
13 -13.9305 2.00000
14 -13.1296 2.00000
15 -12.4984 2.00000
16 -12.2895 2.00000
17 -12.2601 2.00000
18 -12.2227 2.00000
19 -11.9764 2.00000
20 -11.7081 2.00000
21 -11.0483 2.00000
22 -10.9469 2.00000
23 -10.9262 2.00000
24 -10.8018 2.00000
25 -10.6591 2.00000
26 -10.4664 2.00000
27 -10.4266 2.00000
28 -10.3751 2.00000
29 -10.3151 2.00000
30 -10.2803 2.00000
31 -9.8838 2.00000
32 -9.8472 2.00000
33 -9.7416 2.00000
34 -9.6516 2.00000
35 -9.4237 2.00000
36 -9.2811 2.00000
37 -9.1213 2.00000
38 -6.3971 1.99637
39 -1.7518 -0.00000
40 -1.4199 -0.00000
41 -0.8253 0.00000
42 0.0854 0.00000
43 1.1498 0.00000
44 1.3473 0.00000
45 1.4000 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.7488 2.00000
2 -30.7258 2.00000
3 -30.5580 2.00000
4 -30.0942 2.00000
5 -29.9857 2.00000
6 -29.8661 2.00000
7 -29.8557 2.00000
8 -29.7194 2.00000
9 -28.9275 2.00000
10 -20.0470 2.00000
11 -14.5956 2.00000
12 -14.0511 2.00000
13 -13.9313 2.00000
14 -13.1304 2.00000
15 -12.4993 2.00000
16 -12.2905 2.00000
17 -12.2610 2.00000
18 -12.2237 2.00000
19 -11.9775 2.00000
20 -11.7091 2.00000
21 -11.0494 2.00000
22 -10.9483 2.00000
23 -10.9274 2.00000
24 -10.8032 2.00000
25 -10.6603 2.00000
26 -10.4677 2.00000
27 -10.4281 2.00000
28 -10.3769 2.00000
29 -10.3164 2.00000
30 -10.2815 2.00000
31 -9.8856 2.00000
32 -9.8486 2.00000
33 -9.7432 2.00000
34 -9.6530 2.00000
35 -9.4253 2.00000
36 -9.2825 2.00000
37 -9.1229 2.00000
38 -6.3993 2.00115
39 -1.7543 -0.00000
40 -1.4353 -0.00000
41 -0.7717 0.00000
42 0.1047 0.00000
43 0.7453 0.00000
44 1.4230 0.00000
45 1.5005 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.7488 2.00000
2 -30.7257 2.00000
3 -30.5579 2.00000
4 -30.0939 2.00000
5 -29.9847 2.00000
6 -29.8671 2.00000
7 -29.8565 2.00000
8 -29.7192 2.00000
9 -28.9274 2.00000
10 -20.0471 2.00000
11 -14.5951 2.00000
12 -14.0508 2.00000
13 -13.9323 2.00000
14 -13.1316 2.00000
15 -12.5082 2.00000
16 -12.3003 2.00000
17 -12.2322 2.00000
18 -12.2181 2.00000
19 -11.9808 2.00000
20 -11.7178 2.00000
21 -11.0360 2.00000
22 -10.9584 2.00000
23 -10.9308 2.00000
24 -10.8059 2.00000
25 -10.6627 2.00000
26 -10.4621 2.00000
27 -10.4485 2.00000
28 -10.3805 2.00000
29 -10.3220 2.00000
30 -10.2631 2.00000
31 -9.8860 2.00000
32 -9.8434 2.00000
33 -9.7159 2.00000
34 -9.6741 2.00000
35 -9.4279 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.888 27.757 0.002 -0.001 -0.003 0.003 -0.002 -0.006
27.757 38.744 0.002 -0.002 -0.005 0.004 -0.003 -0.009
0.002 0.002 4.385 -0.001 0.002 8.182 -0.001 0.004
-0.001 -0.002 -0.001 4.387 0.001 -0.001 8.187 0.001
-0.003 -0.005 0.002 0.001 4.387 0.004 0.001 8.186
0.003 0.004 8.182 -0.001 0.004 15.279 -0.002 0.007
-0.002 -0.003 -0.001 8.187 0.001 -0.002 15.288 0.002
-0.006 -0.009 0.004 0.001 8.186 0.007 0.002 15.285
total augmentation occupancy for first ion, spin component: 1
13.018 -7.103 1.406 0.602 -0.898 -0.575 -0.236 0.363
-7.103 4.131 -0.955 -0.391 0.622 0.364 0.142 -0.234
1.406 -0.955 5.342 -0.404 0.735 -1.730 0.173 -0.334
0.602 -0.391 -0.404 6.390 0.211 0.173 -2.200 -0.093
-0.898 0.622 0.735 0.211 6.036 -0.335 -0.093 -2.036
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0.363 -0.234 -0.334 -0.093 -2.036 0.142 0.037 0.722
------------------------ 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 -461.33232 3445.41903 -1118.48318 237.13511 2.33892 -215.59805
Hartree 1474.76315 5121.05368 889.85936 130.46457 -23.31640 -177.53581
E(xc) -408.38973 -408.56180 -408.63752 0.39792 0.11587 -0.05698
Local -2096.10588 -9664.95634 -859.23282 -342.31240 36.18913 388.43820
n-local -305.37282 -307.30093 -305.40803 1.93201 3.27568 -1.38333
augment 150.45918 152.60114 150.67512 -3.15575 -1.77890 0.63741
Kinetic 1612.54614 1631.28800 1620.17814 -23.79812 -16.40624 5.42429
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.3536478 -10.3785881 -10.9702925 0.6633471 0.4180572 -0.0742759
in kB -21.3949118 -16.6283385 -17.5763540 1.0627996 0.6698018 -0.1190032
external PRESSURE = -18.5332014 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
-----------------------------------------------------------------------------------------------
0.314E+02 -.217E+02 0.130E+01 -.308E+02 0.220E+02 -.600E+00 -.426E+00 -.165E+00 -.578E+00 0.721E-04 -.136E-03 -.285E-03
0.186E+02 0.633E+02 -.233E+02 -.187E+02 -.635E+02 0.236E+02 0.275E+01 -.253E-01 -.335E+00 -.146E-04 0.223E-03 -.164E-03
-.468E+02 0.135E+02 -.183E+03 0.435E+02 -.276E+02 0.218E+03 0.311E+01 0.140E+02 -.351E+02 0.333E-04 0.285E-03 0.187E-03
0.648E+02 -.206E+03 0.340E+03 -.660E+02 0.235E+03 -.382E+03 0.115E+01 -.292E+02 0.414E+02 0.750E-04 -.318E-04 0.104E-04
-.122E+03 -.177E+03 -.333E+03 0.143E+03 0.204E+03 0.371E+03 -.204E+02 -.268E+02 -.384E+02 -.209E-03 -.672E-03 -.631E-03
0.404E+03 -.308E+01 -.109E+03 -.451E+03 -.113E+02 0.123E+03 0.473E+02 0.141E+02 -.140E+02 0.589E-03 -.207E-04 -.789E-04
0.265E+03 -.699E+02 -.269E+03 -.289E+03 0.108E+03 0.292E+03 0.241E+02 -.380E+02 -.232E+02 0.257E-03 0.122E-03 -.308E-03
0.966E+02 0.209E+03 -.229E+03 -.104E+03 -.250E+03 0.255E+03 0.674E+01 0.413E+02 -.265E+02 0.316E-03 0.299E-03 -.379E-03
-.501E+03 -.141E+03 0.102E+03 0.541E+03 0.156E+03 -.115E+03 -.404E+02 -.155E+02 0.132E+02 0.747E-03 0.214E-03 0.129E-04
0.171E+03 0.126E+03 0.367E+03 -.185E+03 -.129E+03 -.415E+03 0.139E+02 0.259E+01 0.485E+02 0.243E-03 -.604E-04 0.220E-04
0.108E+02 0.123E+03 0.402E+03 -.188E+02 -.148E+03 -.434E+03 0.785E+01 0.259E+02 0.323E+02 -.209E-03 -.121E-03 -.219E-03
-.392E+03 0.102E+03 -.636E+02 0.435E+03 -.966E+02 0.641E+02 -.457E+02 -.592E+01 -.429E+00 -.223E-03 0.106E-04 -.265E-03
-----------------------------------------------------------------------------------------------
0.190E-01 0.178E+02 0.323E+01 0.227E-12 0.142E-13 -.114E-12 0.818E-02 -.178E+02 -.322E+01 0.168E-02 0.111E-03 -.210E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.22684 7.69666 5.24186 0.141577 0.127010 0.126272
3.23669 3.04079 5.44438 2.596156 -0.232309 -0.014849
4.33280 6.25074 5.16294 -0.149051 -0.100089 -0.089367
3.18739 8.59449 3.94423 -0.010465 -0.087870 -0.193681
3.86291 8.51738 6.42641 0.119229 0.117929 0.177201
1.77551 7.24755 5.65448 -0.151261 -0.224772 -0.114783
2.48820 4.22726 6.15638 -0.197928 0.138675 0.184759
2.98410 1.70314 6.27332 -0.194016 0.254089 -0.369922
5.53516 6.85779 4.70982 0.235974 0.072626 -0.059322
2.77489 2.93584 3.93242 -0.136020 -0.255008 0.263379
3.95781 5.40228 4.05857 -0.136222 0.471120 0.039408
4.88172 3.25360 5.46792 -2.117974 -0.281401 0.050906
-----------------------------------------------------------------------------------
total drift: 0.028875 0.000297 0.007472
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.3019475159 eV
energy without entropy= -63.3135439780 energy(sigma->0) = -63.30581300
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.638 0.949 0.496 2.083
2 0.606 0.921 0.519 2.046
3 1.058 1.842 0.039 2.939
4 1.476 3.746 0.006 5.229
5 1.476 3.751 0.006 5.232
6 1.476 3.748 0.006 5.230
7 1.475 3.754 0.006 5.235
8 1.475 3.745 0.006 5.225
9 1.494 3.645 0.011 5.151
10 1.475 3.747 0.006 5.228
11 1.494 3.644 0.010 5.148
12 1.475 3.723 0.005 5.203
--------------------------------------------------
tot 15.62 37.22 1.12 53.95
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 176.215
User time (sec): 175.407
System time (sec): 0.808
Elapsed time (sec): 176.327
Maximum memory used (kb): 901752.
Average memory used (kb): N/A
Minor page faults: 169274
Major page faults: 0
Voluntary context switches: 2300