./iterations/neb0_image02_iter12_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 2024.09.19 23:31:47
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 0.304 0.754 0.542- 6 1.58 5 1.59 4 1.60 3 1.79
2 0.296 0.415 0.543- 8 1.57 7 1.58 10 1.63 3 1.82
3 0.360 0.585 0.527- 9 1.47 1 1.79 2 1.82
4 0.315 0.839 0.407- 1 1.60
5 0.384 0.838 0.652- 1 1.59
6 0.153 0.745 0.585- 1 1.58
7 0.156 0.443 0.610- 2 1.58
8 0.356 0.301 0.632- 2 1.57
9 0.496 0.610 0.478- 3 1.47
10 0.269 0.343 0.400- 2 1.63
11 0.515 0.366 0.392- 12 1.41
12 0.620 0.334 0.480- 11 1.41
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)
0.304312110 0.754085900 0.542098280
0.295794810 0.414981040 0.542985720
0.360358070 0.584855190 0.526719340
0.314582980 0.839483650 0.407433620
0.384189570 0.837947400 0.651569180
0.152525180 0.745061500 0.585045790
0.156096920 0.443284770 0.610298060
0.356071860 0.300657390 0.631671470
0.496291720 0.609918900 0.477757170
0.268677530 0.342516440 0.400002390
0.515231190 0.366372370 0.391598730
0.620271790 0.333587240 0.480091000
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)
0.30431211 0.75408590 0.54209828
0.29579481 0.41498104 0.54298572
0.36035807 0.58485519 0.52671934
0.31458298 0.83948365 0.40743362
0.38418957 0.83794740 0.65156918
0.15252518 0.74506150 0.58504579
0.15609692 0.44328477 0.61029806
0.35607186 0.30065739 0.63167147
0.49629172 0.60991890 0.47775717
0.26867753 0.34251644 0.40000239
0.51523119 0.36637237 0.39159873
0.62027179 0.33358724 0.48009100
position of ions in cartesian coordinates (Angst):
3.04312110 7.54085900 5.42098280
2.95794810 4.14981040 5.42985720
3.60358070 5.84855190 5.26719340
3.14582980 8.39483650 4.07433620
3.84189570 8.37947400 6.51569180
1.52525180 7.45061500 5.85045790
1.56096920 4.43284770 6.10298060
3.56071860 3.00657390 6.31671470
4.96291720 6.09918900 4.77757170
2.68677530 3.42516440 4.00002390
5.15231190 3.66372370 3.91598730
6.20271790 3.33587240 4.80091000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2271
Maximum index for augmentation-charges 4059 (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 : 896
total energy-change (2. order) : 0.8005427E+03 (-0.2574009E+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 = 1608.69656467
-Hartree energ DENC = -7117.33403831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11012071
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01235898
eigenvalues EBANDS = -438.75619639
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 800.54267832 eV
energy without entropy = 800.53031934 energy(sigma->0) = 800.53855866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1147
total energy-change (2. order) :-0.6919648E+03 (-0.6758489E+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 = 1608.69656467
-Hartree energ DENC = -7117.33403831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11012071
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00864344
eigenvalues EBANDS = -1130.71732658
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.57783259 eV
energy without entropy = 108.56918915 energy(sigma->0) = 108.57495144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1677503E+03 (-0.1671960E+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 = 1608.69656467
-Hartree energ DENC = -7117.33403831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11012071
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00145537
eigenvalues EBANDS = -1298.46046287
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.17249177 eV
energy without entropy = -59.17394714 energy(sigma->0) = -59.17297690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5281354E+01 (-0.5267119E+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 = 1608.69656467
-Hartree energ DENC = -7117.33403831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11012071
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159934
eigenvalues EBANDS = -1303.75196097
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.45384590 eV
energy without entropy = -64.46544525 energy(sigma->0) = -64.45771235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5662328E-01 (-0.5652834E-01)
number of electron 75.9999964 magnetization
augmentation part 11.8889902 magnetization
Broyden mixing:
rms(total) = 0.20063E+01 rms(broyden)= 0.19977E+01
rms(prec ) = 0.23015E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7117.33403831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11012071
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159800
eigenvalues EBANDS = -1303.80858291
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.51046918 eV
energy without entropy = -64.52206718 energy(sigma->0) = -64.51433518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.5111685E+01 (-0.1779119E+01)
number of electron 75.9999961 magnetization
augmentation part 11.1859383 magnetization
Broyden mixing:
rms(total) = 0.10655E+01 rms(broyden)= 0.10647E+01
rms(prec ) = 0.11269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
1.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7204.11215074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99759855
PAW double counting = 6436.97289494 -6451.08694540
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1215.61084664
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39878456 eV
energy without entropy = -59.41038082 energy(sigma->0) = -59.40264998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 830
total energy-change (2. order) : 0.2608005E+00 (-0.1115985E+00)
number of electron 75.9999962 magnetization
augmentation part 11.1392249 magnetization
Broyden mixing:
rms(total) = 0.41341E+00 rms(broyden)= 0.41334E+00
rms(prec ) = 0.44894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
1.0809 1.6857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7216.60687662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94905592
PAW double counting = 7794.17490141 -7807.19874323
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1204.89698638
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13798411 eV
energy without entropy = -59.14958044 energy(sigma->0) = -59.14184955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2042017E-01 (-0.1412559E-01)
number of electron 75.9999962 magnetization
augmentation part 11.1439639 magnetization
Broyden mixing:
rms(total) = 0.13390E+00 rms(broyden)= 0.13388E+00
rms(prec ) = 0.15109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
2.3312 1.1083 1.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7222.15922970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35687554
PAW double counting = 8484.10244302 -8496.45900914
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -1200.39930841
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.11756393 eV
energy without entropy = -59.12916023 energy(sigma->0) = -59.12142937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.7889889E-02 (-0.2127186E-02)
number of electron 75.9999962 magnetization
augmentation part 11.1421421 magnetization
Broyden mixing:
rms(total) = 0.33805E-01 rms(broyden)= 0.33751E-01
rms(prec ) = 0.41102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
2.3935 1.4187 0.9973 0.9338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7226.38684934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64407636
PAW double counting = 8768.94752382 -8781.02003845
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1196.75083098
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.12545382 eV
energy without entropy = -59.13705013 energy(sigma->0) = -59.12931926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1744687E-02 (-0.4484573E-03)
number of electron 75.9999962 magnetization
augmentation part 11.1395721 magnetization
Broyden mixing:
rms(total) = 0.17827E-01 rms(broyden)= 0.17822E-01
rms(prec ) = 0.23516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
2.4427 1.8127 1.0214 1.0214 0.9704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7227.38429289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68897751
PAW double counting = 8753.86601048 -8765.92081730
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1195.81774108
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.12719851 eV
energy without entropy = -59.13879482 energy(sigma->0) = -59.13106395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.1629487E-02 (-0.1099299E-03)
number of electron 75.9999962 magnetization
augmentation part 11.1410254 magnetization
Broyden mixing:
rms(total) = 0.64817E-02 rms(broyden)= 0.64770E-02
rms(prec ) = 0.12027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
2.4409 2.2008 1.1317 0.9571 1.0058 1.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7227.82420253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69673522
PAW double counting = 8731.09441964 -8743.13519554
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1195.40124956
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.12882800 eV
energy without entropy = -59.14042431 energy(sigma->0) = -59.13269343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.1429858E-02 (-0.2397075E-04)
number of electron 75.9999962 magnetization
augmentation part 11.1403813 magnetization
Broyden mixing:
rms(total) = 0.27292E-02 rms(broyden)= 0.27257E-02
rms(prec ) = 0.72456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
2.7144 2.3742 1.5221 1.1485 0.9538 0.9720 0.9720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7228.30981077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71034976
PAW double counting = 8716.58857323 -8728.63375913
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1194.92627572
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13025785 eV
energy without entropy = -59.14185417 energy(sigma->0) = -59.13412329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1403799E-02 (-0.1943413E-04)
number of electron 75.9999962 magnetization
augmentation part 11.1402722 magnetization
Broyden mixing:
rms(total) = 0.22933E-02 rms(broyden)= 0.22926E-02
rms(prec ) = 0.45796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
2.9251 2.4068 1.8510 0.9961 0.9961 1.1178 0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7228.67104323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71608621
PAW double counting = 8712.79525448 -8724.84002178
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1194.57260211
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13166165 eV
energy without entropy = -59.14325797 energy(sigma->0) = -59.13552709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.7811431E-03 (-0.9371384E-05)
number of electron 75.9999962 magnetization
augmentation part 11.1401940 magnetization
Broyden mixing:
rms(total) = 0.15702E-02 rms(broyden)= 0.15687E-02
rms(prec ) = 0.29739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
3.1855 2.4431 2.2602 1.1648 1.1648 0.9832 0.9832 0.9961 0.7460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7228.85701693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71707376
PAW double counting = 8714.83092077 -8726.87544676
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1194.38863841
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13244280 eV
energy without entropy = -59.14403911 energy(sigma->0) = -59.13630824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 777
total energy-change (2. order) :-0.5449307E-03 (-0.4866533E-05)
number of electron 75.9999962 magnetization
augmentation part 11.1401855 magnetization
Broyden mixing:
rms(total) = 0.71304E-03 rms(broyden)= 0.71234E-03
rms(prec ) = 0.15079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
4.5200 2.6987 2.3672 1.6805 0.9817 0.9817 1.0340 1.0340 0.9275 0.8336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7229.00572060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71701133
PAW double counting = 8718.78417207 -8730.82780543
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1194.24130987
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13298773 eV
energy without entropy = -59.14458405 energy(sigma->0) = -59.13685317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.1920091E-03 (-0.1548072E-05)
number of electron 75.9999962 magnetization
augmentation part 11.1402334 magnetization
Broyden mixing:
rms(total) = 0.57810E-03 rms(broyden)= 0.57785E-03
rms(prec ) = 0.99296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7760
5.0859 2.7218 2.4741 2.0968 1.2673 1.2673 0.9783 0.9783 0.9866 0.8396
0.8396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7229.07376290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71663405
PAW double counting = 8719.23424353 -8731.27750299
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1194.17345620
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13317974 eV
energy without entropy = -59.14477606 energy(sigma->0) = -59.13704518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1664183E-03 (-0.1344180E-05)
number of electron 75.9999962 magnetization
augmentation part 11.1402398 magnetization
Broyden mixing:
rms(total) = 0.25730E-03 rms(broyden)= 0.25708E-03
rms(prec ) = 0.48051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8216
5.8824 2.8178 2.3752 2.3752 1.5428 0.9835 0.9835 1.0660 1.0660 0.9691
0.9691 0.8286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7229.10799741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71666220
PAW double counting = 8718.32519845 -8730.36883721
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1194.13903696
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13334615 eV
energy without entropy = -59.14494247 energy(sigma->0) = -59.13721159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.5051119E-04 (-0.2487340E-06)
number of electron 75.9999962 magnetization
augmentation part 11.1402221 magnetization
Broyden mixing:
rms(total) = 0.18513E-03 rms(broyden)= 0.18502E-03
rms(prec ) = 0.31556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9365
6.7494 3.4215 2.6130 2.4476 1.7271 1.2672 1.2672 0.9781 0.9781 1.1441
0.9380 0.8214 0.8214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7229.11671699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71670437
PAW double counting = 8718.10795115 -8730.15183138
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1194.13016860
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13339667 eV
energy without entropy = -59.14499299 energy(sigma->0) = -59.13726211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.4276513E-04 (-0.3213328E-06)
number of electron 75.9999962 magnetization
augmentation part 11.1402218 magnetization
Broyden mixing:
rms(total) = 0.12981E-03 rms(broyden)= 0.12969E-03
rms(prec ) = 0.18028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8989
7.0844 3.6154 2.5960 2.3637 1.8504 1.1666 1.1666 0.9868 0.9868 1.0722
1.0722 0.9893 0.8173 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7229.12259953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71663010
PAW double counting = 8718.16671828 -8730.21047049
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1194.12438257
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13343943 eV
energy without entropy = -59.14503575 energy(sigma->0) = -59.13730487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7560934E-05 (-0.5099978E-07)
number of electron 75.9999962 magnetization
augmentation part 11.1402218 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1608.69656467
-Hartree energ DENC = -7229.12397189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71666473
PAW double counting = 8718.27658407 -8730.32032677
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1194.12306191
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13344699 eV
energy without entropy = -59.14504331 energy(sigma->0) = -59.13731243
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.8053 2 -95.9744 3 -75.1883 4 -85.6052 5 -85.6045
6 -85.7002 7 -85.6920 8 -85.9201 9 -86.0874 10 -85.4113
11 -87.7423 12 -87.5150
E-fermi : -6.3308 XC(G=0): -2.2060 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.5866 2.00000
2 -30.4945 2.00000
3 -30.3760 2.00000
4 -30.1908 2.00000
5 -29.7401 2.00000
6 -29.6272 2.00000
7 -29.5047 2.00000
8 -29.3664 2.00000
9 -27.2176 2.00000
10 -20.3104 2.00000
11 -15.0033 2.00000
12 -14.5558 2.00000
13 -13.8145 2.00000
14 -12.8963 2.00000
15 -12.6931 2.00000
16 -12.4048 2.00000
17 -12.1460 2.00000
18 -12.0298 2.00000
19 -11.9495 2.00000
20 -11.8978 2.00000
21 -11.8407 2.00000
22 -10.8337 2.00000
23 -10.7505 2.00000
24 -10.6547 2.00000
25 -10.5306 2.00000
26 -10.5161 2.00000
27 -10.4857 2.00000
28 -10.4390 2.00000
29 -10.0225 2.00000
30 -9.8227 2.00000
31 -9.7702 2.00000
32 -9.7412 2.00000
33 -9.4610 2.00000
34 -9.4468 2.00000
35 -8.9400 2.00000
36 -8.8403 2.00000
37 -8.6253 2.00000
38 -6.4985 1.99854
39 -5.3892 -0.00000
40 -2.4742 -0.00000
41 -1.2172 -0.00000
42 0.4264 0.00000
43 0.8320 0.00000
44 1.2907 0.00000
45 1.4634 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.5878 2.00000
2 -30.4960 2.00000
3 -30.3775 2.00000
4 -30.1919 2.00000
5 -29.7413 2.00000
6 -29.6285 2.00000
7 -29.5060 2.00000
8 -29.3679 2.00000
9 -27.2192 2.00000
10 -20.3107 2.00000
11 -15.0044 2.00000
12 -14.5564 2.00000
13 -13.8154 2.00000
14 -12.8971 2.00000
15 -12.6945 2.00000
16 -12.4057 2.00000
17 -12.1470 2.00000
18 -12.0309 2.00000
19 -11.9500 2.00000
20 -11.8989 2.00000
21 -11.8417 2.00000
22 -10.8349 2.00000
23 -10.7518 2.00000
24 -10.6558 2.00000
25 -10.5323 2.00000
26 -10.5173 2.00000
27 -10.4872 2.00000
28 -10.4404 2.00000
29 -10.0242 2.00000
30 -9.8239 2.00000
31 -9.7719 2.00000
32 -9.7421 2.00000
33 -9.4627 2.00000
34 -9.4481 2.00000
35 -8.9423 2.00000
36 -8.8427 2.00000
37 -8.6274 2.00000
38 -6.4996 2.00096
39 -5.3935 -0.00000
40 -2.4813 -0.00000
41 -1.1990 -0.00000
42 0.5514 0.00000
43 0.7397 0.00000
44 1.0629 0.00000
45 1.4284 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.5880 2.00000
2 -30.4957 2.00000
3 -30.3777 2.00000
4 -30.1919 2.00000
5 -29.7413 2.00000
6 -29.6285 2.00000
7 -29.5062 2.00000
8 -29.3677 2.00000
9 -27.2191 2.00000
10 -20.3107 2.00000
11 -15.0044 2.00000
12 -14.5576 2.00000
13 -13.8141 2.00000
14 -12.8967 2.00000
15 -12.6943 2.00000
16 -12.4058 2.00000
17 -12.1474 2.00000
18 -12.0278 2.00000
19 -11.9514 2.00000
20 -11.9014 2.00000
21 -11.8415 2.00000
22 -10.8318 2.00000
23 -10.7510 2.00000
24 -10.6543 2.00000
25 -10.5292 2.00000
26 -10.5198 2.00000
27 -10.4930 2.00000
28 -10.4398 2.00000
29 -10.0243 2.00000
30 -9.8249 2.00000
31 -9.7724 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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--------------------------------------------------------------------------------------------------------
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
19.846 27.698 0.003 -0.002 0.004 0.005 -0.003 0.008
27.698 38.662 0.004 -0.002 0.006 0.007 -0.004 0.011
0.003 0.004 4.372 -0.000 0.001 8.159 -0.000 0.002
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0.004 0.006 0.001 -0.001 4.377 0.002 -0.001 8.168
0.005 0.007 8.159 -0.000 0.002 15.234 -0.000 0.003
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0.008 0.011 0.002 -0.001 8.168 0.003 -0.002 15.252
total augmentation occupancy for first ion, spin component: 1
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1.374 -0.933 5.317 -0.159 0.574 -1.699 0.069 -0.248
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-0.873 0.552 0.574 0.011 5.913 -0.248 -0.000 -2.014
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0.375 -0.232 -0.248 -0.000 -2.014 0.106 -0.000 0.718
------------------------ 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 794.64041 2112.35591 -1298.30457 -298.67745 56.83335 -381.79256
Hartree 2522.99932 3961.98287 744.14425 -234.84813 83.34618 -342.79280
E(xc) -406.98025 -407.65117 -407.67032 -0.01258 -0.04390 -0.08423
Local -4366.80641 -7197.99099 -543.32937 526.35025 -152.92901 738.36833
n-local -302.35105 -308.36423 -310.03440 -1.02041 -2.77243 2.08061
augment 145.02190 156.39070 150.76550 1.26500 2.27041 -3.98106
Kinetic 1584.82096 1644.27537 1632.11777 4.23563 13.06327 -11.05419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5764658 -18.9228876 -12.2325051 -2.7076741 -0.2321195 0.7440977
in kB -13.7410191 -30.3178216 -19.5986423 -4.3381741 -0.3718966 1.1921765
external PRESSURE = -21.2191610 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
-----------------------------------------------------------------------------------------------
0.908E+01 -.287E+02 -.667E+01 -.114E+02 0.293E+02 0.758E+01 0.249E+01 -.120E+01 -.967E+00 0.231E-03 -.135E-03 -.563E-04
0.132E+02 -.120E+02 -.209E+02 -.180E+02 0.986E+01 0.222E+02 0.441E+01 0.314E+01 -.309E+01 -.840E-04 0.219E-03 -.990E-04
0.668E+02 -.421E+01 -.532E+02 -.799E+02 0.240E+01 0.588E+02 0.127E+02 0.183E+01 -.543E+01 -.324E-03 0.382E-04 0.333E-04
0.201E+02 -.217E+03 0.326E+03 -.171E+02 0.243E+03 -.367E+03 -.287E+01 -.271E+02 0.411E+02 0.219E-03 -.524E-04 0.381E-03
-.161E+03 -.208E+03 -.296E+03 0.185E+03 0.235E+03 0.330E+03 -.244E+02 -.266E+02 -.339E+02 0.126E-03 -.112E-03 -.406E-03
0.374E+03 -.969E+02 -.114E+03 -.422E+03 0.944E+02 0.128E+03 0.481E+02 0.251E+01 -.137E+02 0.502E-03 -.619E-03 -.276E-03
0.368E+03 0.334E+02 -.196E+03 -.413E+03 -.255E+02 0.217E+03 0.445E+02 -.754E+01 -.216E+02 -.210E-03 0.565E-03 -.514E-04
-.691E+02 0.261E+03 -.312E+03 0.874E+02 -.300E+03 0.341E+03 -.173E+02 0.385E+02 -.287E+02 -.120E-03 0.360E-03 -.314E-03
-.387E+03 -.145E+03 0.111E+03 0.426E+03 0.150E+03 -.125E+03 -.393E+02 -.564E+01 0.141E+02 0.137E-02 0.309E-03 -.444E-03
0.205E+03 0.181E+03 0.338E+03 -.213E+03 -.202E+03 -.378E+03 0.844E+01 0.218E+02 0.407E+02 0.666E-04 0.221E-03 -.148E-03
-.372E+02 0.643E+02 0.378E+03 0.115E+02 -.570E+02 -.405E+03 0.255E+02 -.745E+01 0.262E+02 -.991E-03 0.609E-03 -.105E-02
-.436E+03 0.171E+03 -.146E+03 0.465E+03 -.180E+03 0.170E+03 -.287E+02 0.915E+01 -.235E+02 0.411E-03 0.495E-03 0.229E-03
-----------------------------------------------------------------------------------------------
-.336E+02 -.145E+01 0.856E+01 0.000E+00 -.284E-13 -.114E-12 0.337E+02 0.145E+01 -.855E+01 0.119E-02 0.190E-02 -.220E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.04312 7.54086 5.42098 0.177347 -0.662826 -0.056344
2.95795 4.14981 5.42986 -0.403321 1.010228 -1.698339
3.60358 5.84855 5.26719 -0.343452 0.021951 0.228857
3.14583 8.39484 4.07434 0.098076 -0.538517 0.275044
3.84190 8.37947 6.51569 -0.013106 -0.398850 -0.194347
1.52525 7.45061 5.85046 -0.198216 -0.033618 0.054161
1.56097 4.43285 6.10298 -0.449317 0.433173 0.084093
3.56072 3.00657 6.31671 1.003060 0.009679 0.415561
4.96292 6.09919 4.77757 -0.331376 -0.355010 0.178223
2.68678 3.42516 4.00002 0.109050 0.749241 0.744712
5.15231 3.66372 3.91599 -0.208739 -0.115456 -0.334882
6.20272 3.33587 4.80091 0.559994 -0.119994 0.303259
-----------------------------------------------------------------------------------
total drift: 0.027294 0.003148 0.002388
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.1334469921 eV
energy without entropy= -59.1450433115 energy(sigma->0) = -59.13731243
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.617 0.922 0.483 2.022
2 0.616 0.912 0.475 2.004
3 0.978 2.026 0.017 3.022
4 1.475 3.742 0.006 5.223
5 1.475 3.744 0.006 5.225
6 1.475 3.751 0.006 5.232
7 1.475 3.754 0.006 5.235
8 1.476 3.753 0.006 5.235
9 1.492 3.635 0.009 5.136
10 1.476 3.735 0.005 5.216
11 1.511 3.546 0.011 5.068
12 1.510 3.540 0.011 5.061
--------------------------------------------------
tot 15.58 37.06 1.04 53.68
total amount of memory used by VASP MPI-rank0 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 172.419
User time (sec): 171.567
System time (sec): 0.852
Elapsed time (sec): 173.114
Maximum memory used (kb): 910368.
Average memory used (kb): N/A
Minor page faults: 156528
Major page faults: 0
Voluntary context switches: 4913