./iterations/neb0_image08_iter97_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 04:29:40
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 0.317 0.766 0.532- 4 1.57 5 1.58 6 1.58 3 1.82
2 0.337 0.308 0.536- 8 1.59 10 1.59 12 1.59 7 1.59
3 0.428 0.622 0.526- 9 1.43 11 1.45 1 1.82
4 0.319 0.843 0.394- 1 1.57
5 0.371 0.857 0.649- 1 1.58
6 0.171 0.717 0.566- 1 1.58
7 0.253 0.431 0.592- 2 1.59
8 0.333 0.196 0.648- 2 1.59
9 0.552 0.684 0.491- 3 1.43
10 0.264 0.261 0.403- 2 1.59
11 0.389 0.557 0.403- 3 1.45
12 0.491 0.331 0.507- 2 1.59
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)
0.317146850 0.766452740 0.531704410
0.336839420 0.308056750 0.535764620
0.428145400 0.622207210 0.526368540
0.318557020 0.842609460 0.393889510
0.371168460 0.856527900 0.649407750
0.170700300 0.717239700 0.565988600
0.252985370 0.431008720 0.591767870
0.332672060 0.195675090 0.647526750
0.551965840 0.684161180 0.491459600
0.263514070 0.260955580 0.403147140
0.389271930 0.556900350 0.403403430
0.491437040 0.330957070 0.506842550
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)
0.31714685 0.76645274 0.53170441
0.33683942 0.30805675 0.53576462
0.42814540 0.62220721 0.52636854
0.31855702 0.84260946 0.39388951
0.37116846 0.85652790 0.64940775
0.17070030 0.71723970 0.56598860
0.25298537 0.43100872 0.59176787
0.33267206 0.19567509 0.64752675
0.55196584 0.68416118 0.49145960
0.26351407 0.26095558 0.40314714
0.38927193 0.55690035 0.40340343
0.49143704 0.33095707 0.50684255
position of ions in cartesian coordinates (Angst):
3.17146850 7.66452740 5.31704410
3.36839420 3.08056750 5.35764620
4.28145400 6.22207210 5.26368540
3.18557020 8.42609460 3.93889510
3.71168460 8.56527900 6.49407750
1.70700300 7.17239700 5.65988600
2.52985370 4.31008720 5.91767870
3.32672060 1.95675090 6.47526750
5.51965840 6.84161180 4.91459600
2.63514070 2.60955580 4.03147140
3.89271930 5.56900350 4.03403430
4.91437040 3.30957070 5.06842550
--------------------------------------------------------------------------------------------------------
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 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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 2278
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 : 920
total energy-change (2. order) : 0.7913312E+03 (-0.2603916E+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 = 1927.37439439
-Hartree energ DENC = -7420.61034850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66859616
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00464875
eigenvalues EBANDS = -463.91062181
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.33124015 eV
energy without entropy = 791.33588890 energy(sigma->0) = 791.33278973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6915795E+03 (-0.6756410E+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 = 1927.37439439
-Hartree energ DENC = -7420.61034850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66859616
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00209309
eigenvalues EBANDS = -1155.49686514
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.75173865 eV
energy without entropy = 99.74964557 energy(sigma->0) = 99.75104096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) :-0.1630078E+03 (-0.1624702E+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 = 1927.37439439
-Hartree energ DENC = -7420.61034850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66859616
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00385802
eigenvalues EBANDS = -1318.50646530
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.25609657 eV
energy without entropy = -63.25995460 energy(sigma->0) = -63.25738258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4753875E+01 (-0.4743045E+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 = 1927.37439439
-Hartree energ DENC = -7420.61034850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66859616
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01166192
eigenvalues EBANDS = -1323.26814427
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.00997165 eV
energy without entropy = -68.02163357 energy(sigma->0) = -68.01385895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.7406467E-01 (-0.7378317E-01)
number of electron 76.0000018 magnetization
augmentation part 12.0599151 magnetization
Broyden mixing:
rms(total) = 0.19752E+01 rms(broyden)= 0.19707E+01
rms(prec ) = 0.22628E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7420.61034850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66859616
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1323.34214345
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.08403631 eV
energy without entropy = -68.09563274 energy(sigma->0) = -68.08790179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) : 0.4602036E+01 (-0.1883542E+01)
number of electron 76.0000016 magnetization
augmentation part 11.2288686 magnetization
Broyden mixing:
rms(total) = 0.10869E+01 rms(broyden)= 0.10861E+01
rms(prec ) = 0.11371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
1.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7519.66792410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26363172
PAW double counting = 6567.99076908 -6582.72429712
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1223.46267401
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48199988 eV
energy without entropy = -63.49359625 energy(sigma->0) = -63.48586534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 881
total energy-change (2. order) : 0.1486352E+00 (-0.9250073E-01)
number of electron 76.0000015 magnetization
augmentation part 11.2016641 magnetization
Broyden mixing:
rms(total) = 0.39822E+00 rms(broyden)= 0.39819E+00
rms(prec ) = 0.43135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
1.0592 1.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7531.42632740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11862623
PAW double counting = 8054.47120125 -8067.83860273
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1213.77675665
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.33336468 eV
energy without entropy = -63.34496110 energy(sigma->0) = -63.33723015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3445873E-02 (-0.8720992E-02)
number of electron 76.0000015 magnetization
augmentation part 11.2021186 magnetization
Broyden mixing:
rms(total) = 0.13717E+00 rms(broyden)= 0.13716E+00
rms(prec ) = 0.15297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
2.3752 1.0534 1.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7537.97045858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56750448
PAW double counting = 8842.62501153 -8855.21307526
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1208.45739555
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32991881 eV
energy without entropy = -63.34151521 energy(sigma->0) = -63.33378428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1054975E-01 (-0.1810400E-02)
number of electron 76.0000015 magnetization
augmentation part 11.1983815 magnetization
Broyden mixing:
rms(total) = 0.32610E-01 rms(broyden)= 0.32597E-01
rms(prec ) = 0.38831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
2.4218 1.6747 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7543.16016216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90022735
PAW double counting = 9253.16369358 -9265.35408191
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1204.00864001
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34046856 eV
energy without entropy = -63.35206497 energy(sigma->0) = -63.34433403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2079800E-02 (-0.5092216E-03)
number of electron 76.0000015 magnetization
augmentation part 11.1960531 magnetization
Broyden mixing:
rms(total) = 0.15478E-01 rms(broyden)= 0.15466E-01
rms(prec ) = 0.19753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
2.4734 1.8308 0.9702 0.9702 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7544.55526034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95127166
PAW double counting = 9216.31158001 -9228.48016825
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1202.68846603
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34254836 eV
energy without entropy = -63.35414477 energy(sigma->0) = -63.34641383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.9269379E-03 (-0.6264025E-04)
number of electron 76.0000015 magnetization
augmentation part 11.1970104 magnetization
Broyden mixing:
rms(total) = 0.74720E-02 rms(broyden)= 0.74692E-02
rms(prec ) = 0.11455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
2.5316 2.0587 1.1621 1.1621 1.0033 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7544.81612281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95346123
PAW double counting = 9201.04040622 -9213.19984181
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1202.43987272
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34347530 eV
energy without entropy = -63.35507171 energy(sigma->0) = -63.34734077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1380247E-02 (-0.3707924E-04)
number of electron 76.0000015 magnetization
augmentation part 11.1975829 magnetization
Broyden mixing:
rms(total) = 0.32200E-02 rms(broyden)= 0.32168E-02
rms(prec ) = 0.65584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.7372 2.3905 1.4598 1.0047 1.0047 0.9047 0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7545.25223620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95864802
PAW double counting = 9180.24123204 -9192.40049347
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1202.01050053
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34485554 eV
energy without entropy = -63.35645195 energy(sigma->0) = -63.34872101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.9650301E-03 (-0.1341116E-04)
number of electron 76.0000015 magnetization
augmentation part 11.1971924 magnetization
Broyden mixing:
rms(total) = 0.31768E-02 rms(broyden)= 0.31762E-02
rms(prec ) = 0.47256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
2.9103 2.4142 1.8968 1.1299 1.1299 1.0046 0.9100 0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7545.63872884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96567749
PAW double counting = 9172.30061041 -9184.46283558
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.62903864
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34582057 eV
energy without entropy = -63.35741698 energy(sigma->0) = -63.34968604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 881
total energy-change (2. order) :-0.7696342E-03 (-0.1450642E-04)
number of electron 76.0000015 magnetization
augmentation part 11.1964394 magnetization
Broyden mixing:
rms(total) = 0.16105E-02 rms(broyden)= 0.16094E-02
rms(prec ) = 0.26909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
3.2645 2.4719 2.2362 1.3100 1.0423 1.0423 0.8747 0.9649 0.9649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7545.94619450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97091066
PAW double counting = 9178.47554700 -9190.63874428
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.32660367
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34659021 eV
energy without entropy = -63.35818662 energy(sigma->0) = -63.35045568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 755
total energy-change (2. order) :-0.3058436E-03 (-0.3167606E-05)
number of electron 76.0000015 magnetization
augmentation part 11.1968619 magnetization
Broyden mixing:
rms(total) = 0.61673E-03 rms(broyden)= 0.61581E-03
rms(prec ) = 0.13900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
4.0537 2.6598 2.2153 1.5714 1.0615 1.0615 1.1563 0.9501 0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7546.03115069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96825716
PAW double counting = 9180.58222527 -9192.74266675
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.24205564
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34689605 eV
energy without entropy = -63.35849246 energy(sigma->0) = -63.35076152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1925900E-03 (-0.1631064E-05)
number of electron 76.0000015 magnetization
augmentation part 11.1968925 magnetization
Broyden mixing:
rms(total) = 0.44253E-03 rms(broyden)= 0.44203E-03
rms(prec ) = 0.86487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7357
4.7761 2.6854 2.3411 1.9021 1.1158 1.1158 1.1699 1.1699 0.9457 0.9457
0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7546.12680438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96828311
PAW double counting = 9181.11074996 -9193.27159570
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.14621622
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34708864 eV
energy without entropy = -63.35868505 energy(sigma->0) = -63.35095411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.1231318E-03 (-0.7725640E-06)
number of electron 76.0000015 magnetization
augmentation part 11.1968925 magnetization
Broyden mixing:
rms(total) = 0.25409E-03 rms(broyden)= 0.25397E-03
rms(prec ) = 0.49318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8462
5.9672 2.9221 2.4883 2.1529 1.5394 1.0964 1.0964 0.9253 0.9253 1.0738
1.0738 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7546.17049292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96862420
PAW double counting = 9181.31866647 -9193.47940377
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.10310034
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34721177 eV
energy without entropy = -63.35880818 energy(sigma->0) = -63.35107724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.6765579E-04 (-0.4240544E-06)
number of electron 76.0000015 magnetization
augmentation part 11.1968688 magnetization
Broyden mixing:
rms(total) = 0.15016E-03 rms(broyden)= 0.15009E-03
rms(prec ) = 0.28154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8941
6.3833 3.0946 2.5927 2.3628 1.6147 1.2778 1.2778 1.0800 1.0800 0.9344
0.9344 1.0638 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7546.19611551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96892925
PAW double counting = 9180.97317313 -9193.13415061
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.07761027
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34727943 eV
energy without entropy = -63.35887584 energy(sigma->0) = -63.35114490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3969175E-04 (-0.2523747E-06)
number of electron 76.0000015 magnetization
augmentation part 11.1968740 magnetization
Broyden mixing:
rms(total) = 0.12291E-03 rms(broyden)= 0.12283E-03
rms(prec ) = 0.17210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9148
6.8696 3.5670 2.6553 2.2588 1.9821 1.4409 1.1087 1.1087 1.0722 1.0722
0.9359 0.9359 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7546.20130333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96882431
PAW double counting = 9180.63833864 -9192.79931410
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.07235923
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34731912 eV
energy without entropy = -63.35891553 energy(sigma->0) = -63.35118459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.9334826E-05 (-0.7073211E-07)
number of electron 76.0000015 magnetization
augmentation part 11.1968740 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.37439439
-Hartree energ DENC = -7546.20445638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96886014
PAW double counting = 9180.73974804 -9192.90067297
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.06930188
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34732846 eV
energy without entropy = -63.35892487 energy(sigma->0) = -63.35119393
--------------------------------------------------------------------------------------------------------
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 -96.0613 2 -95.8417 3 -76.8501 4 -86.1006 5 -86.0796
6 -86.0356 7 -85.7189 8 -85.5525 9 -86.3587 10 -85.6420
11 -86.3920 12 -85.6204
E-fermi : -6.3312 XC(G=0): -2.1572 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7329 2.00000
2 -30.7106 2.00000
3 -30.4977 2.00000
4 -30.0888 2.00000
5 -30.0257 2.00000
6 -29.8642 2.00000
7 -29.6885 2.00000
8 -29.6020 2.00000
9 -29.4929 2.00000
10 -20.0789 2.00000
11 -14.5596 2.00000
12 -14.0157 2.00000
13 -13.9099 2.00000
14 -13.0900 2.00000
15 -12.5589 2.00000
16 -12.3243 2.00000
17 -12.2035 2.00000
18 -12.1693 2.00000
19 -12.0767 2.00000
20 -11.7793 2.00000
21 -11.0235 2.00000
22 -10.9615 2.00000
23 -10.9266 2.00000
24 -10.7300 2.00000
25 -10.5277 2.00000
26 -10.4927 2.00000
27 -10.4547 2.00000
28 -10.4496 2.00000
29 -10.4081 2.00000
30 -10.3016 2.00000
31 -9.9148 2.00000
32 -9.8135 2.00000
33 -9.7357 2.00000
34 -9.5684 2.00000
35 -9.5040 2.00000
36 -9.3981 2.00000
37 -9.3208 2.00000
38 -6.4980 1.99650
39 -1.8079 -0.00000
40 -1.4570 -0.00000
41 -0.7614 0.00000
42 0.2894 0.00000
43 1.1924 0.00000
44 1.3760 0.00000
45 1.4082 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.7340 2.00000
2 -30.7118 2.00000
3 -30.4987 2.00000
4 -30.0902 2.00000
5 -30.0271 2.00000
6 -29.8656 2.00000
7 -29.6900 2.00000
8 -29.6036 2.00000
9 -29.4942 2.00000
10 -20.0793 2.00000
11 -14.5604 2.00000
12 -14.0165 2.00000
13 -13.9110 2.00000
14 -13.0909 2.00000
15 -12.5598 2.00000
16 -12.3254 2.00000
17 -12.2043 2.00000
18 -12.1701 2.00000
19 -12.0779 2.00000
20 -11.7803 2.00000
21 -11.0248 2.00000
22 -10.9629 2.00000
23 -10.9277 2.00000
24 -10.7315 2.00000
25 -10.5290 2.00000
26 -10.4938 2.00000
27 -10.4560 2.00000
28 -10.4508 2.00000
29 -10.4096 2.00000
30 -10.3030 2.00000
31 -9.9164 2.00000
32 -9.8150 2.00000
33 -9.7369 2.00000
34 -9.5697 2.00000
35 -9.5056 2.00000
36 -9.3996 2.00000
37 -9.3228 2.00000
38 -6.4996 2.00007
39 -1.8110 -0.00000
40 -1.4710 -0.00000
41 -0.7043 0.00000
42 0.3075 0.00000
43 0.7781 0.00000
44 1.4650 0.00000
45 1.5452 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.7338 2.00000
2 -30.7120 2.00000
3 -30.4988 2.00000
4 -30.0901 2.00000
5 -30.0264 2.00000
6 -29.8662 2.00000
7 -29.6899 2.00000
8 -29.6035 2.00000
9 -29.4944 2.00000
10 -20.0793 2.00000
11 -14.5605 2.00000
12 -14.0141 2.00000
13 -13.9126 2.00000
14 -13.0909 2.00000
15 -12.5693 2.00000
16 -12.3235 2.00000
17 -12.1829 2.00000
18 -12.1702 2.00000
19 -12.0813 2.00000
20 -11.7902 2.00000
21 -11.0134 2.00000
22 -10.9711 2.00000
23 -10.9265 2.00000
24 -10.7313 2.00000
25 -10.5323 2.00000
26 -10.5013 2.00000
27 -10.4736 2.00000
28 -10.4502 2.00000
29 -10.3967 2.00000
30 -10.3012 2.00000
31 -9.9152 2.00000
32 -9.8142 2.00000
33 -9.7247 2.00000
34 -9.5709 2.00000
35 -9.5080 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.891 27.761 0.004 0.000 -0.003 0.007 0.001 -0.006
27.761 38.750 0.005 0.001 -0.004 0.010 0.001 -0.008
0.004 0.005 4.385 -0.000 0.002 8.184 -0.001 0.004
0.000 0.001 -0.000 4.388 0.000 -0.001 8.188 0.001
-0.003 -0.004 0.002 0.000 4.386 0.004 0.001 8.185
0.007 0.010 8.184 -0.001 0.004 15.281 -0.001 0.007
0.001 0.001 -0.001 8.188 0.001 -0.001 15.290 0.001
-0.006 -0.008 0.004 0.001 8.185 0.007 0.001 15.284
total augmentation occupancy for first ion, spin component: 1
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1.276 -0.880 5.264 -0.182 0.775 -1.701 0.078 -0.353
0.190 -0.132 -0.182 6.596 0.134 0.079 -2.284 -0.059
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0.356 -0.229 -0.353 -0.059 -1.944 0.149 0.023 0.685
------------------------ 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 -364.01683 3384.15465 -1092.76821 176.88015 45.02786 -154.53170
Hartree 1542.17860 5101.32227 902.70677 82.03322 3.14711 -135.74084
E(xc) -408.65489 -408.87621 -408.79374 0.36788 0.13779 -0.01125
Local -2256.98304 -9592.65504 -892.96402 -234.11919 -32.43459 289.78537
n-local -303.27231 -309.21625 -304.48277 2.03627 3.18950 -0.72592
augment 149.91113 153.73698 150.09669 -3.05944 -1.83116 0.10583
Kinetic 1609.36679 1642.06424 1615.59833 -23.03113 -17.65154 1.08993
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3919141 -9.3907286 -10.5283136 1.1077596 -0.4150253 -0.0285788
in kB -18.2518665 -15.0456125 -16.8682254 1.7748273 -0.6649442 -0.0457883
external PRESSURE = -16.7219015 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
-----------------------------------------------------------------------------------------------
0.331E+02 -.403E+02 -.230E+02 -.324E+02 0.398E+02 0.228E+02 -.878E+00 0.428E+00 0.302E+00 0.124E-03 -.659E-04 -.234E-03
0.951E+01 0.567E+02 -.161E+02 -.998E+01 -.584E+02 0.167E+02 0.464E+00 0.150E+01 -.512E+00 -.258E-03 0.253E-04 -.220E-03
-.537E+02 0.268E+02 -.205E+03 0.496E+02 -.453E+02 0.238E+03 0.425E+01 0.185E+02 -.334E+02 -.871E-04 0.766E-04 0.299E-03
0.609E+02 -.217E+03 0.349E+03 -.604E+02 0.242E+03 -.394E+03 -.469E+00 -.245E+02 0.449E+02 0.456E-04 0.232E-03 -.161E-03
-.890E+02 -.192E+03 -.328E+03 0.106E+03 0.222E+03 0.367E+03 -.173E+02 -.293E+02 -.382E+02 0.380E-04 -.282E-03 -.534E-04
0.413E+03 -.112E+02 -.108E+03 -.460E+03 -.465E+01 0.119E+03 0.471E+02 0.158E+02 -.112E+02 0.162E-03 -.547E-04 0.467E-04
0.283E+03 -.454E+02 -.231E+03 -.310E+03 0.824E+02 0.248E+03 0.270E+02 -.372E+02 -.174E+02 0.123E-03 0.230E-03 -.269E-03
0.251E+02 0.202E+03 -.301E+03 -.260E+02 -.237E+03 0.337E+03 0.759E+00 0.349E+02 -.354E+02 0.997E-04 -.188E-04 -.163E-03
-.513E+03 -.144E+03 0.470E+02 0.554E+03 0.159E+03 -.569E+02 -.406E+02 -.153E+02 0.987E+01 0.746E-03 0.223E-03 0.251E-04
0.208E+03 0.155E+03 0.330E+03 -.231E+03 -.170E+03 -.372E+03 0.233E+02 0.145E+02 0.418E+02 0.137E-03 -.110E-04 -.239E-03
0.222E+02 0.110E+03 0.442E+03 -.306E+02 -.129E+03 -.478E+03 0.830E+01 0.200E+02 0.355E+02 -.230E-03 -.184E-03 -.214E-03
-.402E+03 0.107E+03 0.389E+02 0.451E+03 -.100E+03 -.479E+02 -.489E+02 -.662E+01 0.913E+01 -.374E-03 0.170E-03 -.575E-04
-----------------------------------------------------------------------------------------------
-.307E+01 0.726E+01 -.541E+01 0.568E-13 0.000E+00 -.107E-12 0.305E+01 -.726E+01 0.539E+01 0.525E-03 0.341E-03 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.17147 7.66453 5.31704 -0.214642 -0.090990 0.147087
3.36839 3.08057 5.35765 -0.003654 -0.217526 0.030188
4.28145 6.22207 5.26369 0.081270 0.091010 -0.024612
3.18557 8.42609 3.93890 -0.003556 0.178233 -0.141674
3.71168 8.56528 6.49408 0.058178 0.068123 0.023255
1.70700 7.17240 5.65989 0.147801 -0.015841 -0.078133
2.52985 4.31009 5.91768 0.215651 -0.197234 0.096936
3.32672 1.95675 6.47527 -0.151248 -0.122680 -0.061699
5.51966 6.84161 4.91460 0.122787 0.054434 0.013595
2.63514 2.60956 4.03147 0.159367 -0.070453 0.106796
3.89272 5.56900 4.03403 -0.049984 0.192690 -0.179809
4.91437 3.30957 5.06843 -0.361969 0.130235 0.068071
-----------------------------------------------------------------------------------
total drift: -0.014616 0.000912 -0.023396
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.3473284553 eV
energy without entropy= -63.3589248671 energy(sigma->0) = -63.35119393
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.947 0.493 2.078
2 0.611 0.946 0.546 2.102
3 1.065 1.833 0.038 2.936
4 1.476 3.748 0.006 5.230
5 1.476 3.747 0.006 5.229
6 1.476 3.745 0.006 5.227
7 1.475 3.751 0.006 5.232
8 1.474 3.751 0.006 5.232
9 1.494 3.644 0.011 5.149
10 1.475 3.749 0.006 5.229
11 1.494 3.646 0.010 5.150
12 1.475 3.747 0.006 5.228
--------------------------------------------------
tot 15.63 37.25 1.14 54.02
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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): 174.776
User time (sec): 173.900
System time (sec): 0.876
Elapsed time (sec): 175.142
Maximum memory used (kb): 909340.
Average memory used (kb): N/A
Minor page faults: 160991
Major page faults: 0
Voluntary context switches: 3878