./iterations/neb0_image09_iter64_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 02:34:55
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 0.770 0.527- 5 1.58 4 1.58 6 1.58 3 1.82
2 0.330 0.304 0.545- 12 1.57 10 1.58 8 1.58 7 1.59
3 0.433 0.625 0.517- 9 1.43 11 1.45 1 1.82
4 0.320 0.852 0.392- 1 1.58
5 0.384 0.855 0.646- 1 1.58
6 0.179 0.719 0.562- 1 1.58
7 0.254 0.425 0.615- 2 1.59
8 0.298 0.172 0.627- 2 1.58
9 0.557 0.683 0.475- 3 1.43
10 0.276 0.285 0.397- 2 1.58
11 0.385 0.557 0.399- 3 1.45
12 0.485 0.328 0.545- 2 1.57
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)
0.323955860 0.769758870 0.527226570
0.330045280 0.304154480 0.544927280
0.433146800 0.624792450 0.517215750
0.320181820 0.851598060 0.392233730
0.383556470 0.854530200 0.646248630
0.178628240 0.718529390 0.562038050
0.253550000 0.424688280 0.614989690
0.298178970 0.172202500 0.626534470
0.556630120 0.682599850 0.474647640
0.276386050 0.285378830 0.397144450
0.385022710 0.556692420 0.398978050
0.485121410 0.327826440 0.545086420
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)
0.32395586 0.76975887 0.52722657
0.33004528 0.30415448 0.54492728
0.43314680 0.62479245 0.51721575
0.32018182 0.85159806 0.39223373
0.38355647 0.85453020 0.64624863
0.17862824 0.71852939 0.56203805
0.25355000 0.42468828 0.61498969
0.29817897 0.17220250 0.62653447
0.55663012 0.68259985 0.47464764
0.27638605 0.28537883 0.39714445
0.38502271 0.55669242 0.39897805
0.48512141 0.32782644 0.54508642
position of ions in cartesian coordinates (Angst):
3.23955860 7.69758870 5.27226570
3.30045280 3.04154480 5.44927280
4.33146800 6.24792450 5.17215750
3.20181820 8.51598060 3.92233730
3.83556470 8.54530200 6.46248630
1.78628240 7.18529390 5.62038050
2.53550000 4.24688280 6.14989690
2.98178970 1.72202500 6.26534470
5.56630120 6.82599850 4.74647640
2.76386050 2.85378830 3.97144450
3.85022710 5.56692420 3.98978050
4.85121410 3.27826440 5.45086420
--------------------------------------------------------------------------------------------------------
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 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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 2267
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) : 0.7985115E+03 (-0.2597101E+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 = 1890.27002423
-Hartree energ DENC = -7382.55845149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.63820725
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01829040
eigenvalues EBANDS = -457.63383745
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 798.51152080 eV
energy without entropy = 798.52981120 energy(sigma->0) = 798.51761760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6959321E+03 (-0.6786416E+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 = 1890.27002423
-Hartree energ DENC = -7382.55845149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.63820725
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00187809
eigenvalues EBANDS = -1153.58607419
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.57945254 eV
energy without entropy = 102.57757445 energy(sigma->0) = 102.57882651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.1661125E+03 (-0.1657883E+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 = 1890.27002423
-Hartree energ DENC = -7382.55845149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.63820725
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01141628
eigenvalues EBANDS = -1319.70815899
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53309406 eV
energy without entropy = -63.54451034 energy(sigma->0) = -63.53689949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.4589915E+01 (-0.4573399E+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 = 1890.27002423
-Hartree energ DENC = -7382.55845149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.63820725
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162017
eigenvalues EBANDS = -1324.29827743
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.12300861 eV
energy without entropy = -68.13462878 energy(sigma->0) = -68.12688200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.5955148E-01 (-0.5936450E-01)
number of electron 75.9999700 magnetization
augmentation part 12.0592201 magnetization
Broyden mixing:
rms(total) = 0.19861E+01 rms(broyden)= 0.19817E+01
rms(prec ) = 0.22707E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7382.55845149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.63820725
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1324.35780514
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.18256009 eV
energy without entropy = -68.19415649 energy(sigma->0) = -68.18642556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.4570209E+01 (-0.1877326E+01)
number of electron 75.9999716 magnetization
augmentation part 11.2324062 magnetization
Broyden mixing:
rms(total) = 0.10955E+01 rms(broyden)= 0.10948E+01
rms(prec ) = 0.11452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7481.74957605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23477301
PAW double counting = 6585.33229699 -6600.06745972
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1224.37651015
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.61235147 eV
energy without entropy = -63.62394790 energy(sigma->0) = -63.61621695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 947
total energy-change (2. order) : 0.1457229E+00 (-0.9211762E-01)
number of electron 75.9999717 magnetization
augmentation part 11.2027660 magnetization
Broyden mixing:
rms(total) = 0.39836E+00 rms(broyden)= 0.39834E+00
rms(prec ) = 0.43085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
1.0617 1.6199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7493.89465956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10994223
PAW double counting = 8109.95435447 -8123.33431223
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1214.31607793
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.46662858 eV
energy without entropy = -63.47822500 energy(sigma->0) = -63.47049405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) : 0.3216119E-03 (-0.8897116E-02)
number of electron 75.9999717 magnetization
augmentation part 11.2050632 magnetization
Broyden mixing:
rms(total) = 0.13544E+00 rms(broyden)= 0.13543E+00
rms(prec ) = 0.15093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
2.3679 1.0880 1.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7500.46347015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55530361
PAW double counting = 8915.80894700 -8928.40796065
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1208.97325119
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.46630697 eV
energy without entropy = -63.47790336 energy(sigma->0) = -63.47017243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1081872E-01 (-0.1719946E-02)
number of electron 75.9999717 magnetization
augmentation part 11.2007291 magnetization
Broyden mixing:
rms(total) = 0.31637E-01 rms(broyden)= 0.31624E-01
rms(prec ) = 0.37551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
2.4345 1.6698 1.0135 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7505.85106537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89412478
PAW double counting = 9327.66571043 -9339.88017779
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1204.31984216
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47712569 eV
energy without entropy = -63.48872209 energy(sigma->0) = -63.48099116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.2097154E-02 (-0.4259873E-03)
number of electron 75.9999717 magnetization
augmentation part 11.1988592 magnetization
Broyden mixing:
rms(total) = 0.14922E-01 rms(broyden)= 0.14911E-01
rms(prec ) = 0.18825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
2.4769 1.8292 0.9802 0.9802 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7507.31906417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94600220
PAW double counting = 9296.28074860 -9308.46987336
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1202.93116054
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47922284 eV
energy without entropy = -63.49081925 energy(sigma->0) = -63.48308831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9217530E-03 (-0.5275823E-04)
number of electron 75.9999717 magnetization
augmentation part 11.1996414 magnetization
Broyden mixing:
rms(total) = 0.69530E-02 rms(broyden)= 0.69503E-02
rms(prec ) = 0.10642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.5353 2.1220 1.1613 1.1613 1.0088 0.8136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7507.63790306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94875028
PAW double counting = 9279.49897818 -9291.68134642
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1202.62274801
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48014460 eV
energy without entropy = -63.49174100 energy(sigma->0) = -63.48401007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.1317048E-02 (-0.2934419E-04)
number of electron 75.9999717 magnetization
augmentation part 11.2001726 magnetization
Broyden mixing:
rms(total) = 0.30532E-02 rms(broyden)= 0.30507E-02
rms(prec ) = 0.60717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
2.7522 2.4056 1.4795 0.9924 0.9924 0.9414 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7508.14961966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95434646
PAW double counting = 9257.79444755 -9269.97735795
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1202.11740247
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48146164 eV
energy without entropy = -63.49305805 energy(sigma->0) = -63.48532711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.8584807E-03 (-0.1233240E-04)
number of electron 75.9999717 magnetization
augmentation part 11.1996782 magnetization
Broyden mixing:
rms(total) = 0.28250E-02 rms(broyden)= 0.28242E-02
rms(prec ) = 0.42827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
2.8330 2.3776 2.0529 1.1196 1.1196 1.0593 0.9089 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7508.60410398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96258018
PAW double counting = 9251.85611541 -9264.04191646
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.66911971
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48232012 eV
energy without entropy = -63.49391653 energy(sigma->0) = -63.48618559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) :-0.6346794E-03 (-0.7301536E-05)
number of electron 75.9999717 magnetization
augmentation part 11.1991721 magnetization
Broyden mixing:
rms(total) = 0.11594E-02 rms(broyden)= 0.11588E-02
rms(prec ) = 0.22798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
3.2335 2.5125 2.2184 1.3764 0.9036 1.0380 1.0380 0.9681 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7508.94670012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96722988
PAW double counting = 9258.26775266 -9270.45340673
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.33195492
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48295480 eV
energy without entropy = -63.49455121 energy(sigma->0) = -63.48682027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2737625E-03 (-0.2269309E-05)
number of electron 75.9999717 magnetization
augmentation part 11.1994594 magnetization
Broyden mixing:
rms(total) = 0.51087E-03 rms(broyden)= 0.51011E-03
rms(prec ) = 0.12563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
4.2193 2.6775 2.2320 1.7118 1.0693 1.0693 1.1084 0.9686 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7509.09214659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96568461
PAW double counting = 9259.26539968 -9271.44879535
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.18749535
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48322857 eV
energy without entropy = -63.49482497 energy(sigma->0) = -63.48709404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.1905520E-03 (-0.1396382E-05)
number of electron 75.9999717 magnetization
augmentation part 11.1995138 magnetization
Broyden mixing:
rms(total) = 0.39695E-03 rms(broyden)= 0.39661E-03
rms(prec ) = 0.76143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7823
5.0178 2.7269 2.4250 1.8272 1.3150 1.3150 1.0653 1.0653 0.9470 0.9504
0.9504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7509.22202943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96605221
PAW double counting = 9259.86540680 -9272.04884421
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.05812892
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48341912 eV
energy without entropy = -63.49501553 energy(sigma->0) = -63.48728459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.1197056E-03 (-0.6914682E-06)
number of electron 75.9999717 magnetization
augmentation part 11.1994355 magnetization
Broyden mixing:
rms(total) = 0.25036E-03 rms(broyden)= 0.25024E-03
rms(prec ) = 0.42370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
6.0180 2.9374 2.5035 2.1460 1.6440 1.1057 1.1057 0.9321 0.9321 1.1484
0.9461 1.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7509.29002563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96729518
PAW double counting = 9260.01466593 -9272.19849704
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.99110169
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48353882 eV
energy without entropy = -63.49513523 energy(sigma->0) = -63.48740429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.5042439E-04 (-0.2752160E-06)
number of electron 75.9999717 magnetization
augmentation part 11.1994449 magnetization
Broyden mixing:
rms(total) = 0.11712E-03 rms(broyden)= 0.11707E-03
rms(prec ) = 0.22191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9177
6.5085 3.1527 2.5931 2.3976 1.5914 1.3494 1.3494 1.0717 1.0717 0.9415
0.9415 0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7509.30678575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96710872
PAW double counting = 9259.45979653 -9271.64359063
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.97424255
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48358925 eV
energy without entropy = -63.49518566 energy(sigma->0) = -63.48745472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2993329E-04 (-0.1767415E-06)
number of electron 75.9999717 magnetization
augmentation part 11.1994798 magnetization
Broyden mixing:
rms(total) = 0.12337E-03 rms(broyden)= 0.12331E-03
rms(prec ) = 0.16235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9426
7.0379 3.6610 2.6817 2.3282 1.9305 1.4431 1.1060 1.1060 0.9350 0.9350
1.0854 1.0854 0.9741 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7509.30762642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96675936
PAW double counting = 9259.17473402 -9271.35834747
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.97326310
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48361918 eV
energy without entropy = -63.49521559 energy(sigma->0) = -63.48748465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 534
total energy-change (2. order) :-0.7660966E-05 (-0.4490169E-07)
number of electron 75.9999717 magnetization
augmentation part 11.1994798 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1890.27002423
-Hartree energ DENC = -7509.31255805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96689751
PAW double counting = 9259.29079819 -9271.47443533
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.96845358
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48362684 eV
energy without entropy = -63.49522325 energy(sigma->0) = -63.48749231
--------------------------------------------------------------------------------------------------------
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 -96.0366 2 -95.7903 3 -76.7921 4 -86.0692 5 -86.0682
6 -86.0370 7 -85.6631 8 -85.6412 9 -86.3234 10 -85.6325
11 -86.3355 12 -85.7444
E-fermi : -6.2651 XC(G=0): -2.1653 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6471 2.00000
2 -30.6878 2.00000
3 -30.5570 2.00000
4 -30.0621 2.00000
5 -30.0200 2.00000
6 -29.8188 2.00000
7 -29.7291 2.00000
8 -29.6204 2.00000
9 -29.6002 2.00000
10 -20.0295 2.00000
11 -14.5306 2.00000
12 -14.0146 2.00000
13 -13.8713 2.00000
14 -13.0489 2.00000
15 -12.4924 2.00000
16 -12.3184 2.00000
17 -12.2073 2.00000
18 -12.1512 2.00000
19 -12.1141 2.00000
20 -11.7722 2.00000
21 -10.9937 2.00000
22 -10.9425 2.00000
23 -10.9047 2.00000
24 -10.6879 2.00000
25 -10.6407 2.00000
26 -10.5099 2.00000
27 -10.5022 2.00000
28 -10.4570 2.00000
29 -10.4212 2.00000
30 -10.2972 2.00000
31 -9.9062 2.00000
32 -9.8024 2.00000
33 -9.6665 2.00000
34 -9.5705 2.00000
35 -9.5321 2.00000
36 -9.4933 2.00000
37 -9.3952 2.00000
38 -6.4319 1.99665
39 -1.7669 -0.00000
40 -1.4274 -0.00000
41 -0.7426 0.00000
42 0.3256 0.00000
43 1.2007 0.00000
44 1.3561 0.00000
45 1.4654 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6478 2.00000
2 -30.6891 2.00000
3 -30.5583 2.00000
4 -30.0636 2.00000
5 -30.0214 2.00000
6 -29.8203 2.00000
7 -29.7304 2.00000
8 -29.6217 2.00000
9 -29.6016 2.00000
10 -20.0298 2.00000
11 -14.5313 2.00000
12 -14.0154 2.00000
13 -13.8722 2.00000
14 -13.0499 2.00000
15 -12.4933 2.00000
16 -12.3195 2.00000
17 -12.2084 2.00000
18 -12.1521 2.00000
19 -12.1151 2.00000
20 -11.7731 2.00000
21 -10.9949 2.00000
22 -10.9438 2.00000
23 -10.9058 2.00000
24 -10.6891 2.00000
25 -10.6418 2.00000
26 -10.5111 2.00000
27 -10.5036 2.00000
28 -10.4585 2.00000
29 -10.4224 2.00000
30 -10.2986 2.00000
31 -9.9078 2.00000
32 -9.8043 2.00000
33 -9.6681 2.00000
34 -9.5721 2.00000
35 -9.5338 2.00000
36 -9.4948 2.00000
37 -9.3967 2.00000
38 -6.4334 1.99990
39 -1.7703 -0.00000
40 -1.4414 -0.00000
41 -0.6840 0.00000
42 0.3535 0.00000
43 0.7522 0.00000
44 1.4888 0.00000
45 1.5747 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6478 2.00000
2 -30.6892 2.00000
3 -30.5583 2.00000
4 -30.0634 2.00000
5 -30.0210 2.00000
6 -29.8210 2.00000
7 -29.7301 2.00000
8 -29.6217 2.00000
9 -29.6016 2.00000
10 -20.0299 2.00000
11 -14.5312 2.00000
12 -14.0150 2.00000
13 -13.8729 2.00000
14 -13.0504 2.00000
15 -12.5052 2.00000
16 -12.3171 2.00000
17 -12.1818 2.00000
18 -12.1523 2.00000
19 -12.1147 2.00000
20 -11.7914 2.00000
21 -10.9733 2.00000
22 -10.9534 2.00000
23 -10.9023 2.00000
24 -10.6886 2.00000
25 -10.6365 2.00000
26 -10.5308 2.00000
27 -10.5065 2.00000
28 -10.4904 2.00000
29 -10.4014 2.00000
30 -10.2959 2.00000
31 -9.9086 2.00000
32 -9.7987 2.00000
33 -9.6509 2.00000
34 -9.5723 2.00000
35 -9.5366 2.00000
36 -9.5000 2.00000
37 -9.3999 2.00000
38 -6.4341 2.00150
39 -1.7720 -0.00000
40 -1.4354 -0.00000
41 -0.4397 0.00000
42 -0.2214 0.00000
43 1.3682 0.00000
44 1.6046 0.00000
45 1.6404 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.6480 2.00000
2 -30.6893 2.00000
3 -30.5584 2.00000
4 -30.0638 2.00000
5 -30.0210 2.00000
6 -29.8203 2.00000
7 -29.7305 2.00000
8 -29.6214 2.00000
9 -29.6016 2.00000
10 -20.0299 2.00000
11 -14.5312 2.00000
12 -14.0152 2.00000
13 -13.8720 2.00000
14 -13.0500 2.00000
15 -12.4932 2.00000
16 -12.3196 2.00000
17 -12.2082 2.00000
18 -12.1520 2.00000
19 -12.1150 2.00000
20 -11.7730 2.00000
21 -10.9950 2.00000
22 -10.9438 2.00000
23 -10.9060 2.00000
24 -10.6893 2.00000
25 -10.6419 2.00000
26 -10.5113 2.00000
27 -10.5035 2.00000
28 -10.4588 2.00000
29 -10.4226 2.00000
30 -10.2987 2.00000
31 -9.9078 2.00000
32 -9.8040 2.00000
33 -9.6682 2.00000
34 -9.5721 2.00000
35 -9.5339 2.00000
36 -9.4947 2.00000
37 -9.3969 2.00000
38 -6.4337 2.00049
39 -1.7726 -0.00000
40 -1.4302 -0.00000
41 -0.6871 0.00000
42 0.3491 0.00000
43 0.7640 0.00000
44 1.4603 0.00000
45 1.5502 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.6478 2.00000
2 -30.6892 2.00000
3 -30.5583 2.00000
4 -30.0631 2.00000
5 -30.0210 2.00000
6 -29.8210 2.00000
7 -29.7303 2.00000
8 -29.6217 2.00000
9 -29.6012 2.00000
10 -20.0298 2.00000
11 -14.5313 2.00000
12 -14.0149 2.00000
13 -13.8729 2.00000
14 -13.0501 2.00000
15 -12.5053 2.00000
16 -12.3169 2.00000
17 -12.1816 2.00000
18 -12.1525 2.00000
19 -12.1147 2.00000
20 -11.7914 2.00000
21 -10.9733 2.00000
22 -10.9533 2.00000
23 -10.9026 2.00000
24 -10.6884 2.00000
25 -10.6360 2.00000
26 -10.5307 2.00000
27 -10.5067 2.00000
28 -10.4901 2.00000
29 -10.4010 2.00000
30 -10.2960 2.00000
31 -9.9084 2.00000
32 -9.7981 2.00000
33 -9.6510 2.00000
34 -9.5722 2.00000
35 -9.5371 2.00000
36 -9.4995 2.00000
37 -9.4001 2.00000
38 -6.4340 2.00130
39 -1.7729 -0.00000
40 -1.4443 -0.00000
41 -0.3963 0.00000
42 -0.1502 0.00000
43 1.0775 0.00000
44 1.1091 0.00000
45 1.6391 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.6478 2.00000
2 -30.6893 2.00000
3 -30.5585 2.00000
4 -30.0629 2.00000
5 -30.0211 2.00000
6 -29.8211 2.00000
7 -29.7303 2.00000
8 -29.6214 2.00000
9 -29.6012 2.00000
10 -20.0298 2.00000
11 -14.5313 2.00000
12 -14.0149 2.00000
13 -13.8729 2.00000
14 -13.0501 2.00000
15 -12.5050 2.00000
16 -12.3170 2.00000
17 -12.1818 2.00000
18 -12.1524 2.00000
19 -12.1146 2.00000
20 -11.7912 2.00000
21 -10.9736 2.00000
22 -10.9536 2.00000
23 -10.9023 2.00000
24 -10.6881 2.00000
25 -10.6361 2.00000
26 -10.5309 2.00000
27 -10.5067 2.00000
28 -10.4906 2.00000
29 -10.4013 2.00000
30 -10.2958 2.00000
31 -9.9085 2.00000
32 -9.7984 2.00000
33 -9.6509 2.00000
34 -9.5722 2.00000
35 -9.5373 2.00000
36 -9.4992 2.00000
37 -9.4000 2.00000
38 -6.4343 2.00185
39 -1.7737 -0.00000
40 -1.4354 -0.00000
41 -0.3911 0.00000
42 -0.1615 0.00000
43 1.0536 0.00000
44 1.1098 0.00000
45 1.7023 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.6479 2.00000
2 -30.6892 2.00000
3 -30.5584 2.00000
4 -30.0636 2.00000
5 -30.0210 2.00000
6 -29.8203 2.00000
7 -29.7303 2.00000
8 -29.6213 2.00000
9 -29.6016 2.00000
10 -20.0298 2.00000
11 -14.5313 2.00000
12 -14.0152 2.00000
13 -13.8720 2.00000
14 -13.0497 2.00000
15 -12.4933 2.00000
16 -12.3196 2.00000
17 -12.2084 2.00000
18 -12.1521 2.00000
19 -12.1149 2.00000
20 -11.7730 2.00000
21 -10.9946 2.00000
22 -10.9438 2.00000
23 -10.9058 2.00000
24 -10.6891 2.00000
25 -10.6418 2.00000
26 -10.5110 2.00000
27 -10.5036 2.00000
28 -10.4589 2.00000
29 -10.4224 2.00000
30 -10.2986 2.00000
31 -9.9078 2.00000
32 -9.8042 2.00000
33 -9.6679 2.00000
34 -9.5720 2.00000
35 -9.5338 2.00000
36 -9.4948 2.00000
37 -9.3967 2.00000
38 -6.4333 1.99978
39 -1.7723 -0.00000
40 -1.4394 -0.00000
41 -0.6346 0.00000
42 0.3777 0.00000
43 0.9084 0.00000
44 0.9600 0.00000
45 1.3826 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.6468 2.00000
2 -30.6882 2.00000
3 -30.5571 2.00000
4 -30.0622 2.00000
5 -30.0198 2.00000
6 -29.8200 2.00000
7 -29.7293 2.00000
8 -29.6205 2.00000
9 -29.6004 2.00000
10 -20.0294 2.00000
11 -14.5307 2.00000
12 -14.0143 2.00000
13 -13.8724 2.00000
14 -13.0494 2.00000
15 -12.5043 2.00000
16 -12.3165 2.00000
17 -12.1811 2.00000
18 -12.1517 2.00000
19 -12.1138 2.00000
20 -11.7903 2.00000
21 -10.9724 2.00000
22 -10.9524 2.00000
23 -10.9013 2.00000
24 -10.6873 2.00000
25 -10.6354 2.00000
26 -10.5300 2.00000
27 -10.5054 2.00000
28 -10.4889 2.00000
29 -10.4000 2.00000
30 -10.2946 2.00000
31 -9.9074 2.00000
32 -9.7973 2.00000
33 -9.6498 2.00000
34 -9.5712 2.00000
35 -9.5359 2.00000
36 -9.4982 2.00000
37 -9.3987 2.00000
38 -6.4328 1.99852
39 -1.7717 -0.00000
40 -1.4408 -0.00000
41 -0.3530 0.00000
42 -0.0975 0.00000
43 1.2038 0.00000
44 1.2296 0.00000
45 1.2781 0.00000
--------------------------------------------------------------------------------------------------------
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 0.005 0.001 -0.003 0.009 0.002 -0.006
27.757 38.744 0.006 0.001 -0.005 0.012 0.002 -0.009
0.005 0.006 4.385 -0.000 0.002 8.183 -0.001 0.004
0.001 0.001 -0.000 4.387 0.000 -0.001 8.187 0.001
-0.003 -0.005 0.002 0.000 4.386 0.004 0.001 8.185
0.009 0.012 8.183 -0.001 0.004 15.279 -0.001 0.007
0.002 0.002 -0.001 8.187 0.001 -0.001 15.287 0.002
-0.006 -0.009 0.004 0.001 8.185 0.007 0.002 15.283
total augmentation occupancy for first ion, spin component: 1
12.901 -7.029 1.161 0.322 -0.892 -0.472 -0.122 0.359
-7.029 4.085 -0.811 -0.218 0.626 0.305 0.075 -0.232
1.161 -0.811 5.290 -0.267 0.784 -1.712 0.114 -0.356
0.322 -0.218 -0.267 6.472 0.279 0.115 -2.234 -0.119
-0.892 0.626 0.784 0.279 5.882 -0.356 -0.118 -1.969
-0.472 0.305 -1.712 0.115 -0.356 0.586 -0.046 0.151
-0.122 0.075 0.114 -2.234 -0.118 -0.046 0.806 0.047
0.359 -0.232 -0.356 -0.119 -1.969 0.151 0.047 0.694
------------------------ 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 -440.23637 3394.56461 -1064.06299 233.77949 13.75453 -157.87628
Hartree 1471.70674 5101.60205 936.00954 116.52489 -23.77601 -143.72974
E(xc) -408.71068 -408.91880 -408.83905 0.37618 0.14171 -0.00082
Local -2109.56121 -9602.56088 -956.68016 -323.38879 24.84472 301.45310
n-local -303.14600 -308.53804 -304.84122 2.91938 3.18381 -0.55064
augment 149.94706 153.54297 150.30733 -3.40515 -1.72732 0.01608
Kinetic 1609.79390 1640.07045 1617.28903 -26.02189 -16.61720 0.56056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1279120 -10.1590031 -10.7388876 0.7841030 -0.1957541 -0.1277591
in kB -16.2267110 -16.2765245 -17.2056023 1.2562721 -0.3136328 -0.2046927
external PRESSURE = -16.5696126 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
-----------------------------------------------------------------------------------------------
0.266E+02 -.393E+02 -.185E+02 -.259E+02 0.384E+02 0.183E+02 -.807E+00 0.883E+00 0.157E+00 0.125E-03 -.997E-04 -.111E-03
0.167E+02 0.563E+02 -.231E+02 -.166E+02 -.570E+02 0.232E+02 -.685E+00 0.769E+00 -.617E-01 0.247E-03 -.467E-04 -.262E-03
-.645E+02 0.289E+02 -.190E+03 0.617E+02 -.464E+02 0.224E+03 0.278E+01 0.175E+02 -.339E+02 -.891E-05 0.136E-03 0.194E-03
0.628E+02 -.216E+03 0.343E+03 -.642E+02 0.242E+03 -.387E+03 0.138E+01 -.261E+02 0.436E+02 0.111E-03 0.618E-04 0.239E-03
-.113E+03 -.178E+03 -.330E+03 0.132E+03 0.206E+03 0.369E+03 -.192E+02 -.275E+02 -.386E+02 -.600E-04 -.392E-03 -.458E-03
0.409E+03 -.587E+01 -.108E+03 -.456E+03 -.108E+02 0.119E+03 0.470E+02 0.166E+02 -.112E+02 0.499E-03 0.160E-03 -.119E-03
0.258E+03 -.659E+02 -.269E+03 -.282E+03 0.103E+03 0.290E+03 0.241E+02 -.371E+02 -.219E+02 0.297E-03 -.297E-03 -.512E-03
0.100E+03 0.214E+03 -.234E+03 -.110E+03 -.256E+03 0.260E+03 0.100E+02 0.413E+02 -.259E+02 0.170E-03 0.209E-03 -.301E-03
-.508E+03 -.128E+03 0.854E+02 0.548E+03 0.142E+03 -.976E+02 -.403E+02 -.141E+02 0.121E+02 0.568E-03 0.156E-03 -.851E-05
0.172E+03 0.125E+03 0.366E+03 -.189E+03 -.130E+03 -.413E+03 0.170E+02 0.583E+01 0.470E+02 0.142E-03 -.526E-04 0.343E-04
0.422E+02 0.125E+03 0.424E+03 -.535E+02 -.146E+03 -.459E+03 0.113E+02 0.213E+02 0.341E+02 -.104E-03 -.178E-03 -.118E-03
-.404E+03 0.933E+02 -.518E+02 0.455E+03 -.852E+02 0.518E+02 -.507E+02 -.805E+01 -.464E-02 -.345E-04 0.272E-04 -.181E-03
-----------------------------------------------------------------------------------------------
-.189E+01 0.879E+01 -.533E+01 0.000E+00 -.128E-12 0.639E-13 0.190E+01 -.878E+01 0.532E+01 0.195E-02 -.316E-03 -.160E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.23956 7.69759 5.27227 -0.086263 -0.037856 0.011251
3.30045 3.04154 5.44927 -0.595338 0.019414 0.044280
4.33147 6.24792 5.17216 -0.007194 0.049452 -0.053843
3.20182 8.51598 3.92234 0.049807 0.071318 -0.013220
3.83556 8.54530 6.46249 -0.016128 0.084931 0.011887
1.78628 7.18529 5.62038 0.061132 -0.007986 0.004715
2.53550 4.24688 6.14990 0.086648 -0.214027 -0.047661
2.98179 1.72202 6.26534 0.012108 -0.088150 0.033680
5.56630 6.82600 4.74648 0.032542 0.001532 -0.029579
2.76386 2.85379 3.97144 0.041736 0.015408 0.043521
3.85023 5.56692 3.98978 0.029169 0.087237 -0.015787
4.85121 3.27826 5.45086 0.391780 0.018726 0.010755
-----------------------------------------------------------------------------------
total drift: 0.010339 0.008331 -0.010237
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4836268424 eV
energy without entropy= -63.4952232512 energy(sigma->0) = -63.48749231
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.493 2.077
2 0.614 0.960 0.561 2.134
3 1.063 1.835 0.038 2.936
4 1.476 3.746 0.006 5.228
5 1.476 3.747 0.006 5.229
6 1.476 3.746 0.006 5.228
7 1.474 3.750 0.006 5.231
8 1.474 3.752 0.006 5.232
9 1.494 3.643 0.011 5.148
10 1.475 3.750 0.006 5.231
11 1.494 3.643 0.010 5.147
12 1.475 3.755 0.006 5.236
--------------------------------------------------
tot 15.63 37.27 1.15 54.06
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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): 174.325
User time (sec): 173.477
System time (sec): 0.848
Elapsed time (sec): 174.505
Maximum memory used (kb): 908916.
Average memory used (kb): N/A
Minor page faults: 170119
Major page faults: 0
Voluntary context switches: 2451