./iterations/neb0_image09_iter67_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 02:45:16
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 0.324 0.769 0.527- 6 1.58 5 1.58 4 1.58 3 1.82
2 0.329 0.304 0.545- 10 1.58 12 1.58 7 1.58 8 1.59
3 0.433 0.625 0.517- 9 1.43 11 1.45 1 1.82
4 0.321 0.852 0.392- 1 1.58
5 0.383 0.855 0.646- 1 1.58
6 0.179 0.718 0.562- 1 1.58
7 0.254 0.425 0.615- 2 1.58
8 0.299 0.172 0.628- 2 1.59
9 0.557 0.682 0.475- 3 1.43
10 0.277 0.285 0.397- 2 1.58
11 0.384 0.558 0.398- 3 1.45
12 0.485 0.328 0.544- 2 1.58
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)
0.323791770 0.769380880 0.527149420
0.329108050 0.303827830 0.544937840
0.433247760 0.624597170 0.517447170
0.320663020 0.851668620 0.392175680
0.382567810 0.855030490 0.646254960
0.178892880 0.718249530 0.562423840
0.254266990 0.424590050 0.614702060
0.298634870 0.171865540 0.627721060
0.556790200 0.682169920 0.474904160
0.276708340 0.285406770 0.396916680
0.384363490 0.557906480 0.398162830
0.485368550 0.328058510 0.544475010
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)
0.32379177 0.76938088 0.52714942
0.32910805 0.30382783 0.54493784
0.43324776 0.62459717 0.51744717
0.32066302 0.85166862 0.39217568
0.38256781 0.85503049 0.64625496
0.17889288 0.71824953 0.56242384
0.25426699 0.42459005 0.61470206
0.29863487 0.17186554 0.62772106
0.55679020 0.68216992 0.47490416
0.27670834 0.28540677 0.39691668
0.38436349 0.55790648 0.39816283
0.48536855 0.32805851 0.54447501
position of ions in cartesian coordinates (Angst):
3.23791770 7.69380880 5.27149420
3.29108050 3.03827830 5.44937840
4.33247760 6.24597170 5.17447170
3.20663020 8.51668620 3.92175680
3.82567810 8.55030490 6.46254960
1.78892880 7.18249530 5.62423840
2.54266990 4.24590050 6.14702060
2.98634870 1.71865540 6.27721060
5.56790200 6.82169920 4.74904160
2.76708340 2.85406770 3.96916680
3.84363490 5.57906480 3.98162830
4.85368550 3.28058510 5.44475010
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241662. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1614. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2264
Maximum index for augmentation-charges 4064 (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) : 0.7982496E+03 (-0.2596755E+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 = 1886.47797416
-Hartree energ DENC = -7379.32979707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60904328
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01968645
eigenvalues EBANDS = -457.30178416
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 798.24961842 eV
energy without entropy = 798.26930487 energy(sigma->0) = 798.25618057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6962233E+03 (-0.6789350E+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 = 1886.47797416
-Hartree energ DENC = -7379.32979707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60904328
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00183271
eigenvalues EBANDS = -1153.54661858
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.02630316 eV
energy without entropy = 102.02447045 energy(sigma->0) = 102.02569226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.1655936E+03 (-0.1652696E+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 = 1886.47797416
-Hartree energ DENC = -7379.32979707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60904328
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01104632
eigenvalues EBANDS = -1319.14947748
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.56734214 eV
energy without entropy = -63.57838845 energy(sigma->0) = -63.57102424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.4565620E+01 (-0.4551102E+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 = 1886.47797416
-Hartree energ DENC = -7379.32979707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60904328
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159760
eigenvalues EBANDS = -1323.71564859
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.13296196 eV
energy without entropy = -68.14455956 energy(sigma->0) = -68.13682783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.5194508E-01 (-0.5181244E-01)
number of electron 75.9999793 magnetization
augmentation part 12.0570756 magnetization
Broyden mixing:
rms(total) = 0.19815E+01 rms(broyden)= 0.19771E+01
rms(prec ) = 0.22668E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7379.32979707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60904328
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1323.76759247
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.18490704 eV
energy without entropy = -68.19650344 energy(sigma->0) = -68.18877251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.4568135E+01 (-0.1879020E+01)
number of electron 75.9999803 magnetization
augmentation part 11.2295109 magnetization
Broyden mixing:
rms(total) = 0.10936E+01 rms(broyden)= 0.10929E+01
rms(prec ) = 0.11435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7478.46197219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20191054
PAW double counting = 6579.05963570 -6593.78974883
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1223.84867201
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.61677240 eV
energy without entropy = -63.62836884 energy(sigma->0) = -63.62063788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1460923E+00 (-0.9133584E-01)
number of electron 75.9999804 magnetization
augmentation part 11.2005941 magnetization
Broyden mixing:
rms(total) = 0.39755E+00 rms(broyden)= 0.39752E+00
rms(prec ) = 0.43021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
1.0603 1.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7490.44116078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06616525
PAW double counting = 8091.84637962 -8105.22005477
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1213.94408380
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47068011 eV
energy without entropy = -63.48227653 energy(sigma->0) = -63.47454558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) : 0.5379607E-03 (-0.8732346E-02)
number of electron 75.9999804 magnetization
augmentation part 11.2021122 magnetization
Broyden mixing:
rms(total) = 0.13575E+00 rms(broyden)= 0.13575E+00
rms(prec ) = 0.15129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
2.3738 1.0875 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7497.06043315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51436356
PAW double counting = 8891.13317856 -8903.72411307
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1208.55521240
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47014215 eV
energy without entropy = -63.48173855 energy(sigma->0) = -63.47400761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1086751E-01 (-0.1738143E-02)
number of electron 75.9999804 magnetization
augmentation part 11.1980616 magnetization
Broyden mixing:
rms(total) = 0.31687E-01 rms(broyden)= 0.31675E-01
rms(prec ) = 0.37610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
2.4337 1.6812 1.0141 1.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7502.44634098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85259629
PAW double counting = 9302.75180781 -9314.95104151
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1203.91010563
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48100966 eV
energy without entropy = -63.49260607 energy(sigma->0) = -63.48487513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.2147903E-02 (-0.4389659E-03)
number of electron 75.9999804 magnetization
augmentation part 11.1960945 magnetization
Broyden mixing:
rms(total) = 0.14796E-01 rms(broyden)= 0.14785E-01
rms(prec ) = 0.18783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4440
2.4785 1.8286 0.9787 0.9787 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7503.92793405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90429876
PAW double counting = 9269.09550787 -9281.27131996
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1202.50578453
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48315756 eV
energy without entropy = -63.49475398 energy(sigma->0) = -63.48702303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9239790E-03 (-0.5402114E-04)
number of electron 75.9999804 magnetization
augmentation part 11.1968858 magnetization
Broyden mixing:
rms(total) = 0.71424E-02 rms(broyden)= 0.71396E-02
rms(prec ) = 0.10845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.5419 2.1098 1.1657 1.1657 1.0064 0.8042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7504.23897470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90680043
PAW double counting = 9253.15596071 -9265.32460703
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1202.20533532
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48408154 eV
energy without entropy = -63.49567796 energy(sigma->0) = -63.48794701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1349776E-02 (-0.3017627E-04)
number of electron 75.9999804 magnetization
augmentation part 11.1974533 magnetization
Broyden mixing:
rms(total) = 0.31451E-02 rms(broyden)= 0.31424E-02
rms(prec ) = 0.61784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.7540 2.4163 1.4994 0.9928 0.9928 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7504.75203362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91218158
PAW double counting = 9231.21609748 -9243.38508171
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1201.69866942
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48543131 eV
energy without entropy = -63.49702773 energy(sigma->0) = -63.48929679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.8755835E-03 (-0.1247129E-04)
number of electron 75.9999804 magnetization
augmentation part 11.1970060 magnetization
Broyden mixing:
rms(total) = 0.29730E-02 rms(broyden)= 0.29722E-02
rms(prec ) = 0.44047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.8638 2.3943 2.0073 1.1319 1.1319 1.0308 0.9027 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7505.20615307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92010809
PAW double counting = 9224.96208063 -9237.13437427
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1201.25004264
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48630690 eV
energy without entropy = -63.49790332 energy(sigma->0) = -63.49017237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 799
total energy-change (2. order) :-0.6416818E-03 (-0.8682116E-05)
number of electron 75.9999804 magnetization
augmentation part 11.1963821 magnetization
Broyden mixing:
rms(total) = 0.12390E-02 rms(broyden)= 0.12382E-02
rms(prec ) = 0.23407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5924
3.2927 2.5268 2.2462 1.3967 1.0340 1.0340 0.8821 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7505.56489663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92555592
PAW double counting = 9231.89012212 -9244.06269606
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.89710829
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48694858 eV
energy without entropy = -63.49854500 energy(sigma->0) = -63.49081405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 699
total energy-change (2. order) :-0.2740406E-03 (-0.2383304E-05)
number of electron 75.9999804 magnetization
augmentation part 11.1967123 magnetization
Broyden mixing:
rms(total) = 0.55787E-03 rms(broyden)= 0.55716E-03
rms(prec ) = 0.12731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
4.2553 2.6914 2.2212 1.7478 1.1517 1.0673 1.0673 0.9431 0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7505.70507581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92360146
PAW double counting = 9233.18868439 -9245.35864229
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.75786474
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48722262 eV
energy without entropy = -63.49881904 energy(sigma->0) = -63.49108809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) :-0.1909542E-03 (-0.1442674E-05)
number of electron 75.9999804 magnetization
augmentation part 11.1967907 magnetization
Broyden mixing:
rms(total) = 0.39558E-03 rms(broyden)= 0.39515E-03
rms(prec ) = 0.75986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7723
5.0425 2.7174 2.3969 1.8185 1.2866 1.2866 0.9467 0.9467 1.0660 1.0660
0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7505.82954456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92382077
PAW double counting = 9233.46316532 -9245.63314868
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.63378079
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48741357 eV
energy without entropy = -63.49900999 energy(sigma->0) = -63.49127905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.1128317E-03 (-0.6425423E-06)
number of electron 75.9999804 magnetization
augmentation part 11.1967157 magnetization
Broyden mixing:
rms(total) = 0.24544E-03 rms(broyden)= 0.24532E-03
rms(prec ) = 0.43119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8737
6.0431 2.9363 2.4943 2.1632 1.5879 1.1341 1.1341 0.9292 0.9292 0.9211
1.1061 1.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7505.89311651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92506563
PAW double counting = 9233.66452503 -9245.83493764
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.57113728
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48752641 eV
energy without entropy = -63.49912282 energy(sigma->0) = -63.49139188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.5498356E-04 (-0.2966650E-06)
number of electron 75.9999804 magnetization
augmentation part 11.1967220 magnetization
Broyden mixing:
rms(total) = 0.10767E-03 rms(broyden)= 0.10760E-03
rms(prec ) = 0.21556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
6.6456 3.2885 2.6396 2.4112 1.6867 1.2955 1.2955 1.0760 1.0760 0.9348
0.9348 1.0384 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7505.91300682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92492469
PAW double counting = 9233.11228414 -9245.28267469
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.55118308
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48758139 eV
energy without entropy = -63.49917781 energy(sigma->0) = -63.49144686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3089302E-04 (-0.1773214E-06)
number of electron 75.9999804 magnetization
augmentation part 11.1967510 magnetization
Broyden mixing:
rms(total) = 0.11572E-03 rms(broyden)= 0.11566E-03
rms(prec ) = 0.14964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9424
7.0351 3.6974 2.6776 2.3287 1.9392 1.4421 1.1049 1.1049 0.9298 0.9298
1.0840 1.0840 0.9560 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7505.91492136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92461818
PAW double counting = 9232.82398903 -9244.99420421
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.54916828
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48761228 eV
energy without entropy = -63.49920870 energy(sigma->0) = -63.49147776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.6527870E-05 (-0.4100791E-07)
number of electron 75.9999804 magnetization
augmentation part 11.1967510 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.47797416
-Hartree energ DENC = -7505.91924800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92475128
PAW double counting = 9232.96720293 -9245.13744566
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.54495373
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48761881 eV
energy without entropy = -63.49921523 energy(sigma->0) = -63.49148428
--------------------------------------------------------------------------------------------------------
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 -96.0344 2 -95.8067 3 -76.7972 4 -86.0557 5 -86.0326
6 -86.0654 7 -85.7334 8 -85.6509 9 -86.3311 10 -85.6769
11 -86.3073 12 -85.6245
E-fermi : -6.2816 XC(G=0): -2.1663 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6249 2.00000
2 -30.6813 2.00000
3 -30.5452 2.00000
4 -30.0387 2.00000
5 -30.0253 2.00000
6 -29.7992 2.00000
7 -29.6981 2.00000
8 -29.6406 2.00000
9 -29.6019 2.00000
10 -20.0344 2.00000
11 -14.5199 2.00000
12 -14.0180 2.00000
13 -13.8531 2.00000
14 -13.0379 2.00000
15 -12.4859 2.00000
16 -12.3103 2.00000
17 -12.2021 2.00000
18 -12.1562 2.00000
19 -12.1037 2.00000
20 -11.7668 2.00000
21 -10.9855 2.00000
22 -10.9294 2.00000
23 -10.9055 2.00000
24 -10.6898 2.00000
25 -10.6370 2.00000
26 -10.5001 2.00000
27 -10.4989 2.00000
28 -10.4422 2.00000
29 -10.4215 2.00000
30 -10.2898 2.00000
31 -9.9002 2.00000
32 -9.7961 2.00000
33 -9.6647 2.00000
34 -9.5569 2.00000
35 -9.5292 2.00000
36 -9.5037 2.00000
37 -9.3940 2.00000
38 -6.4485 1.99663
39 -1.8131 -0.00000
40 -1.4381 -0.00000
41 -0.7470 0.00000
42 0.3118 0.00000
43 1.1954 0.00000
44 1.3548 0.00000
45 1.4581 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6257 2.00000
2 -30.6826 2.00000
3 -30.5464 2.00000
4 -30.0401 2.00000
5 -30.0267 2.00000
6 -29.8008 2.00000
7 -29.6995 2.00000
8 -29.6419 2.00000
9 -29.6032 2.00000
10 -20.0347 2.00000
11 -14.5207 2.00000
12 -14.0188 2.00000
13 -13.8540 2.00000
14 -13.0389 2.00000
15 -12.4869 2.00000
16 -12.3113 2.00000
17 -12.2031 2.00000
18 -12.1571 2.00000
19 -12.1048 2.00000
20 -11.7677 2.00000
21 -10.9868 2.00000
22 -10.9306 2.00000
23 -10.9066 2.00000
24 -10.6910 2.00000
25 -10.6381 2.00000
26 -10.5012 2.00000
27 -10.5004 2.00000
28 -10.4437 2.00000
29 -10.4227 2.00000
30 -10.2911 2.00000
31 -9.9018 2.00000
32 -9.7980 2.00000
33 -9.6663 2.00000
34 -9.5587 2.00000
35 -9.5306 2.00000
36 -9.5054 2.00000
37 -9.3955 2.00000
38 -6.4499 1.99980
39 -1.8162 -0.00000
40 -1.4525 -0.00000
41 -0.6883 0.00000
42 0.3397 0.00000
43 0.7461 0.00000
44 1.4856 0.00000
45 1.5786 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6257 2.00000
2 -30.6825 2.00000
3 -30.5466 2.00000
4 -30.0394 2.00000
5 -30.0267 2.00000
6 -29.8015 2.00000
7 -29.6994 2.00000
8 -29.6421 2.00000
9 -29.6027 2.00000
10 -20.0348 2.00000
11 -14.5206 2.00000
12 -14.0183 2.00000
13 -13.8547 2.00000
14 -13.0393 2.00000
15 -12.4984 2.00000
16 -12.3115 2.00000
17 -12.1779 2.00000
18 -12.1534 2.00000
19 -12.1043 2.00000
20 -11.7869 2.00000
21 -10.9726 2.00000
22 -10.9346 2.00000
23 -10.9028 2.00000
24 -10.6913 2.00000
25 -10.6338 2.00000
26 -10.5094 2.00000
27 -10.5007 2.00000
28 -10.4839 2.00000
29 -10.4057 2.00000
30 -10.2869 2.00000
31 -9.9031 2.00000
32 -9.7922 2.00000
33 -9.6472 2.00000
34 -9.5580 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 27.756 0.004 0.000 -0.004 0.008 0.001 -0.007
27.756 38.743 0.006 0.001 -0.005 0.011 0.001 -0.010
0.004 0.006 4.385 -0.000 0.002 8.182 -0.001 0.004
0.000 0.001 -0.000 4.387 0.000 -0.001 8.187 0.001
-0.004 -0.005 0.002 0.000 4.386 0.004 0.001 8.185
0.008 0.011 8.182 -0.001 0.004 15.279 -0.001 0.007
0.001 0.001 -0.001 8.187 0.001 -0.001 15.286 0.001
-0.007 -0.010 0.004 0.001 8.185 0.007 0.001 15.283
total augmentation occupancy for first ion, spin component: 1
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1.131 -0.792 5.297 -0.273 0.791 -1.715 0.116 -0.359
0.347 -0.232 -0.273 6.427 0.226 0.117 -2.216 -0.097
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0.383 -0.247 -0.359 -0.097 -1.976 0.152 0.039 0.697
------------------------ 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 -451.48922 3392.02438 -1054.06190 229.23934 13.40435 -160.84544
Hartree 1464.56658 5098.95105 942.40680 114.37711 -23.58504 -144.51573
E(xc) -408.65390 -408.88272 -408.79122 0.37967 0.13370 0.00177
Local -2091.59833 -9597.63343 -972.46548 -317.04442 24.68079 305.07274
n-local -303.39342 -308.47258 -304.60106 2.77637 3.19127 -0.61261
augment 149.98563 153.56054 150.20627 -3.37345 -1.66684 0.03030
Kinetic 1610.02396 1640.18756 1616.31454 -25.80521 -16.08866 0.68640
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4800543 -10.1865608 -10.9134185 0.5494061 0.0695682 -0.1825745
in kB -16.7909053 -16.3206768 -17.4852318 0.8802459 0.1114606 -0.2925168
external PRESSURE = -16.8656046 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
-----------------------------------------------------------------------------------------------
0.259E+02 -.393E+02 -.177E+02 -.252E+02 0.384E+02 0.178E+02 -.660E+00 0.969E+00 -.589E-02 0.986E-04 -.116E-03 -.960E-04
0.174E+02 0.589E+02 -.231E+02 -.172E+02 -.593E+02 0.231E+02 -.798E-01 0.287E+00 -.107E-01 -.128E-03 0.940E-04 -.188E-03
-.651E+02 0.308E+02 -.191E+03 0.622E+02 -.486E+02 0.225E+03 0.284E+01 0.179E+02 -.337E+02 -.446E-04 0.145E-03 0.283E-03
0.619E+02 -.216E+03 0.343E+03 -.630E+02 0.243E+03 -.386E+03 0.109E+01 -.262E+02 0.434E+02 0.877E-04 0.874E-04 0.163E-03
-.112E+03 -.178E+03 -.329E+03 0.131E+03 0.206E+03 0.368E+03 -.188E+02 -.277E+02 -.384E+02 -.263E-04 -.394E-03 -.417E-03
0.410E+03 -.542E+01 -.109E+03 -.457E+03 -.113E+02 0.120E+03 0.471E+02 0.166E+02 -.116E+02 0.393E-03 0.499E-04 -.745E-04
0.257E+03 -.662E+02 -.269E+03 -.281E+03 0.104E+03 0.291E+03 0.237E+02 -.378E+02 -.222E+02 0.991E-04 0.158E-04 -.323E-03
0.987E+02 0.212E+03 -.234E+03 -.108E+03 -.253E+03 0.261E+03 0.934E+01 0.411E+02 -.262E+02 0.156E-03 0.172E-03 -.300E-03
-.509E+03 -.127E+03 0.841E+02 0.549E+03 0.142E+03 -.963E+02 -.404E+02 -.141E+02 0.122E+02 0.590E-03 0.170E-03 0.962E-05
0.171E+03 0.125E+03 0.365E+03 -.188E+03 -.131E+03 -.413E+03 0.165E+02 0.565E+01 0.474E+02 0.100E-03 -.654E-04 -.378E-04
0.440E+02 0.124E+03 0.426E+03 -.552E+02 -.144E+03 -.459E+03 0.113E+02 0.208E+02 0.340E+02 -.154E-03 -.138E-03 -.946E-04
-.403E+03 0.936E+02 -.500E+02 0.452E+03 -.855E+02 0.498E+02 -.499E+02 -.809E+01 0.213E+00 -.288E-03 -.273E-04 -.175E-03
-----------------------------------------------------------------------------------------------
-.204E+01 0.105E+02 -.509E+01 0.568E-13 -.284E-13 -.924E-13 0.205E+01 -.105E+02 0.507E+01 0.884E-03 -.723E-05 -.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.23792 7.69381 5.27149 0.051302 0.126548 0.022663
3.29108 3.03828 5.44938 0.080401 -0.130408 0.072192
4.33248 6.24597 5.17447 -0.013874 0.036437 -0.142974
3.20663 8.51669 3.92176 0.029757 0.011234 0.040359
3.82568 8.55030 6.46255 -0.021182 0.037279 -0.034700
1.78893 7.18250 5.62424 -0.049505 -0.053911 -0.002779
2.54267 4.24590 6.14702 -0.075917 -0.060003 0.051664
2.98635 1.71866 6.27721 -0.005231 0.028285 -0.069771
5.56790 6.82170 4.74904 0.020635 0.001854 -0.009021
2.76708 2.85407 3.96917 -0.034384 -0.027110 0.010353
3.84363 5.57906 3.98163 0.043552 0.095240 0.044425
4.85369 3.28059 5.44475 -0.025555 -0.065445 0.017588
-----------------------------------------------------------------------------------
total drift: 0.005696 0.010016 -0.014100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4876188109 eV
energy without entropy= -63.4992152282 energy(sigma->0) = -63.49148428
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.946 0.492 2.076
2 0.613 0.956 0.557 2.126
3 1.065 1.832 0.038 2.934
4 1.476 3.745 0.006 5.228
5 1.476 3.746 0.006 5.228
6 1.476 3.747 0.006 5.230
7 1.474 3.753 0.006 5.233
8 1.474 3.750 0.006 5.230
9 1.494 3.642 0.011 5.147
10 1.475 3.751 0.006 5.231
11 1.494 3.642 0.010 5.146
12 1.475 3.751 0.006 5.231
--------------------------------------------------
tot 15.63 37.26 1.15 54.04
total amount of memory used by VASP MPI-rank0 241662. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1614. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 174.345
User time (sec): 173.514
System time (sec): 0.832
Elapsed time (sec): 174.479
Maximum memory used (kb): 902216.
Average memory used (kb): N/A
Minor page faults: 169446
Major page faults: 0
Voluntary context switches: 2759