./iterations/neb0_image02_iter42_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 01:16:33
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 0.303 0.745 0.543- 6 1.58 5 1.59 4 1.59 3 1.73
2 0.296 0.422 0.535- 7 1.59 8 1.60 10 1.60 3 1.74
3 0.361 0.583 0.530- 9 1.45 1 1.73 2 1.74
4 0.319 0.822 0.405- 1 1.59
5 0.387 0.825 0.651- 1 1.59
6 0.150 0.739 0.584- 1 1.58
7 0.159 0.455 0.610- 2 1.59
8 0.374 0.314 0.623- 2 1.60
9 0.497 0.608 0.485- 3 1.45
10 0.259 0.352 0.397- 2 1.60
11 0.509 0.374 0.397- 12 1.43
12 0.610 0.332 0.487- 11 1.43
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)
0.302729140 0.745327400 0.543108420
0.296034040 0.422229150 0.535263330
0.361423190 0.583243860 0.529608060
0.319207450 0.822430020 0.405493100
0.386829340 0.825423250 0.651103030
0.150049660 0.739285430 0.584310880
0.159047180 0.454791660 0.609533230
0.374200030 0.314310500 0.622951100
0.496822410 0.607870930 0.485210390
0.258964850 0.352257730 0.396626500
0.508679820 0.374015630 0.396787790
0.610416620 0.331566240 0.487274890
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)
0.30272914 0.74532740 0.54310842
0.29603404 0.42222915 0.53526333
0.36142319 0.58324386 0.52960806
0.31920745 0.82243002 0.40549310
0.38682934 0.82542325 0.65110303
0.15004966 0.73928543 0.58431088
0.15904718 0.45479166 0.60953323
0.37420003 0.31431050 0.62295110
0.49682241 0.60787093 0.48521039
0.25896485 0.35225773 0.39662650
0.50867982 0.37401563 0.39678779
0.61041662 0.33156624 0.48727489
position of ions in cartesian coordinates (Angst):
3.02729140 7.45327400 5.43108420
2.96034040 4.22229150 5.35263330
3.61423190 5.83243860 5.29608060
3.19207450 8.22430020 4.05493100
3.86829340 8.25423250 6.51103030
1.50049660 7.39285430 5.84310880
1.59047180 4.54791660 6.09533230
3.74200030 3.14310500 6.22951100
4.96822410 6.07870930 4.85210390
2.58964850 3.52257730 3.96626500
5.08679820 3.74015630 3.96787790
6.10416620 3.31566240 4.87274890
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2271
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.8039384E+03 (-0.2579057E+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 = 1800.68285364
-Hartree energ DENC = -7303.62558478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53586703
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00395107
eigenvalues EBANDS = -441.46460895
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.93844451 eV
energy without entropy = 803.94239558 energy(sigma->0) = 803.93976154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6957315E+03 (-0.6788870E+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 = 1800.68285364
-Hartree energ DENC = -7303.62558478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53586703
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00809141
eigenvalues EBANDS = -1137.20810845
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.20698749 eV
energy without entropy = 108.19889608 energy(sigma->0) = 108.20429036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1679472E+03 (-0.1674986E+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 = 1800.68285364
-Hartree energ DENC = -7303.62558478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53586703
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144962
eigenvalues EBANDS = -1305.14865064
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.74019648 eV
energy without entropy = -59.74164610 energy(sigma->0) = -59.74067969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.5078606E+01 (-0.5063511E+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 = 1800.68285364
-Hartree energ DENC = -7303.62558478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53586703
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01415975
eigenvalues EBANDS = -1310.23996705
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.81880277 eV
energy without entropy = -64.83296252 energy(sigma->0) = -64.82352268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5896291E-01 (-0.5884458E-01)
number of electron 75.9999911 magnetization
augmentation part 11.8795701 magnetization
Broyden mixing:
rms(total) = 0.20454E+01 rms(broyden)= 0.20370E+01
rms(prec ) = 0.23367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7303.62558478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53586703
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01415834
eigenvalues EBANDS = -1310.29892855
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.87776568 eV
energy without entropy = -64.89192401 energy(sigma->0) = -64.88248512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5163388E+01 (-0.1777578E+01)
number of electron 75.9999912 magnetization
augmentation part 11.1951463 magnetization
Broyden mixing:
rms(total) = 0.10665E+01 rms(broyden)= 0.10658E+01
rms(prec ) = 0.11292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
1.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7389.67253988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37417827
PAW double counting = 6496.17453832 -6510.26679094
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1222.75071671
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71437719 eV
energy without entropy = -59.72597351 energy(sigma->0) = -59.71824263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2639964E+00 (-0.1313936E+00)
number of electron 75.9999913 magnetization
augmentation part 11.1475352 magnetization
Broyden mixing:
rms(total) = 0.42354E+00 rms(broyden)= 0.42348E+00
rms(prec ) = 0.45809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
1.1091 1.7713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7404.14813677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43501925
PAW double counting = 7937.51515573 -7950.55344374
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1210.12592900
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45038080 eV
energy without entropy = -59.46197711 energy(sigma->0) = -59.45424624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2097483E-01 (-0.1840476E-01)
number of electron 75.9999913 magnetization
augmentation part 11.1551790 magnetization
Broyden mixing:
rms(total) = 0.12248E+00 rms(broyden)= 0.12245E+00
rms(prec ) = 0.13959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
2.2939 1.1144 1.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7410.32919596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87397691
PAW double counting = 8749.21422858 -8761.59943850
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1205.01593073
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42940597 eV
energy without entropy = -59.44100228 energy(sigma->0) = -59.43327141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4793634E-02 (-0.2446659E-02)
number of electron 75.9999913 magnetization
augmentation part 11.1515465 magnetization
Broyden mixing:
rms(total) = 0.35700E-01 rms(broyden)= 0.35632E-01
rms(prec ) = 0.43517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
2.3781 1.4610 0.9648 0.9648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7414.63555150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14474335
PAW double counting = 9011.20784837 -9023.38185549
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.19633815
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43419960 eV
energy without entropy = -59.44579600 energy(sigma->0) = -59.43806507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1945533E-02 (-0.6033585E-03)
number of electron 75.9999913 magnetization
augmentation part 11.1500612 magnetization
Broyden mixing:
rms(total) = 0.18067E-01 rms(broyden)= 0.18062E-01
rms(prec ) = 0.24200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
2.4025 1.7913 1.0158 1.0158 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7415.82119600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19541586
PAW double counting = 9008.01022184 -9020.15353798
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1200.09400286
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43614513 eV
energy without entropy = -59.44774172 energy(sigma->0) = -59.44001066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.1504235E-02 (-0.1347551E-03)
number of electron 75.9999913 magnetization
augmentation part 11.1513502 magnetization
Broyden mixing:
rms(total) = 0.65931E-02 rms(broyden)= 0.65847E-02
rms(prec ) = 0.12486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
2.4074 2.1441 1.1435 0.9937 1.0087 1.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7416.40703793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20575640
PAW double counting = 8988.78881367 -9000.92178703
entropy T*S EENTRO = 0.01159685
eigenvalues EBANDS = -1199.53034874
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43764937 eV
energy without entropy = -59.44924622 energy(sigma->0) = -59.44151499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1383153E-02 (-0.2542608E-04)
number of electron 75.9999913 magnetization
augmentation part 11.1508830 magnetization
Broyden mixing:
rms(total) = 0.29365E-02 rms(broyden)= 0.29343E-02
rms(prec ) = 0.77409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.7489 2.4588 1.5284 1.0933 0.9572 0.9732 0.9732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7417.00020680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22163666
PAW double counting = 8979.30757365 -8991.44232968
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -1198.95266108
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43903252 eV
energy without entropy = -59.45062984 energy(sigma->0) = -59.44289829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 815
total energy-change (2. order) :-0.1503625E-02 (-0.2137003E-04)
number of electron 75.9999913 magnetization
augmentation part 11.1506721 magnetization
Broyden mixing:
rms(total) = 0.23093E-02 rms(broyden)= 0.23085E-02
rms(prec ) = 0.47384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
2.8595 2.3953 1.8980 0.9949 0.9949 1.1461 0.9561 0.9561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7417.55648301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23124983
PAW double counting = 8973.18170711 -8985.31726155
entropy T*S EENTRO = 0.01159793
eigenvalues EBANDS = -1198.40670388
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44053615 eV
energy without entropy = -59.45213408 energy(sigma->0) = -59.44440213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.9086525E-03 (-0.1264083E-04)
number of electron 75.9999913 magnetization
augmentation part 11.1506378 magnetization
Broyden mixing:
rms(total) = 0.13346E-02 rms(broyden)= 0.13338E-02
rms(prec ) = 0.29018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
3.1273 2.3769 2.3769 1.3027 0.9722 0.9722 0.8973 1.0462 1.0462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7417.83047223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23316190
PAW double counting = 8977.23789200 -8989.37205061
entropy T*S EENTRO = 0.01159839
eigenvalues EBANDS = -1198.13693168
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44144480 eV
energy without entropy = -59.45304319 energy(sigma->0) = -59.44531093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.5288379E-03 (-0.4989803E-05)
number of electron 75.9999913 magnetization
augmentation part 11.1506778 magnetization
Broyden mixing:
rms(total) = 0.72570E-03 rms(broyden)= 0.72394E-03
rms(prec ) = 0.15085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
4.4322 2.6609 2.3381 1.7119 0.9676 0.9676 0.8725 1.0554 1.0554 1.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7418.04864061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23393307
PAW double counting = 8979.64021854 -8991.77338017
entropy T*S EENTRO = 0.01159874
eigenvalues EBANDS = -1197.92106063
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44197364 eV
energy without entropy = -59.45357238 energy(sigma->0) = -59.44583989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.1851361E-03 (-0.1327731E-05)
number of electron 75.9999913 magnetization
augmentation part 11.1506985 magnetization
Broyden mixing:
rms(total) = 0.46353E-03 rms(broyden)= 0.46334E-03
rms(prec ) = 0.94860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7765
5.0099 2.7969 2.4061 2.0037 1.3924 0.9682 0.9682 1.0463 1.0463 0.8826
1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7418.13834363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23388811
PAW double counting = 8979.35418843 -8991.48760162
entropy T*S EENTRO = 0.01159886
eigenvalues EBANDS = -1197.83124634
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44215877 eV
energy without entropy = -59.45375763 energy(sigma->0) = -59.44602506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1756459E-03 (-0.1221738E-05)
number of electron 75.9999913 magnetization
augmentation part 11.1506588 magnetization
Broyden mixing:
rms(total) = 0.25280E-03 rms(broyden)= 0.25250E-03
rms(prec ) = 0.48291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8821
6.1818 2.8840 2.3998 2.3998 1.6443 0.9647 0.9647 1.2103 1.0441 1.0441
0.9078 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7418.18145625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23407334
PAW double counting = 8979.38442316 -8991.51841786
entropy T*S EENTRO = 0.01159886
eigenvalues EBANDS = -1197.78791308
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44233442 eV
energy without entropy = -59.45393328 energy(sigma->0) = -59.44620071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.6552892E-04 (-0.4075140E-06)
number of electron 75.9999913 magnetization
augmentation part 11.1506643 magnetization
Broyden mixing:
rms(total) = 0.14282E-03 rms(broyden)= 0.14273E-03
rms(prec ) = 0.26897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9774
6.9363 3.2993 2.8126 2.4931 1.7522 0.9679 0.9679 1.2780 1.2780 1.0666
1.0666 0.8938 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7418.19213336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23396474
PAW double counting = 8979.03893567 -8991.17299801
entropy T*S EENTRO = 0.01159885
eigenvalues EBANDS = -1197.77712526
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44239995 eV
energy without entropy = -59.45399880 energy(sigma->0) = -59.44626623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) :-0.4121277E-04 (-0.2859201E-06)
number of electron 75.9999913 magnetization
augmentation part 11.1506745 magnetization
Broyden mixing:
rms(total) = 0.10706E-03 rms(broyden)= 0.10701E-03
rms(prec ) = 0.14325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
7.2344 3.6809 2.5954 2.2730 2.0162 1.3860 1.3860 0.9695 0.9695 1.0835
1.0835 1.0382 0.8822 0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7418.19552537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23379214
PAW double counting = 8978.86509206 -8990.99902156
entropy T*S EENTRO = 0.01159884
eigenvalues EBANDS = -1197.77373470
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44244116 eV
energy without entropy = -59.45404000 energy(sigma->0) = -59.44630744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.8756439E-05 (-0.6703337E-07)
number of electron 75.9999913 magnetization
augmentation part 11.1506745 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1800.68285364
-Hartree energ DENC = -7418.19737075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23385440
PAW double counting = 8979.15006064 -8991.28393310
entropy T*S EENTRO = 0.01159884
eigenvalues EBANDS = -1197.77201738
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44244992 eV
energy without entropy = -59.45404876 energy(sigma->0) = -59.44631620
--------------------------------------------------------------------------------------------------------
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 -95.6373 2 -95.7829 3 -75.1756 4 -85.5868 5 -85.5822
6 -85.7367 7 -85.5863 8 -85.6395 9 -86.2045 10 -85.6759
11 -87.8656 12 -87.5690
E-fermi : -6.4619 XC(G=0): -2.1823 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.5030 2.00000
2 -30.6346 2.00000
3 -30.2722 2.00000
4 -30.2516 2.00000
5 -29.6665 2.00000
6 -29.5895 2.00000
7 -29.5521 2.00000
8 -29.5309 2.00000
9 -27.4122 2.00000
10 -20.6643 2.00000
11 -15.0850 2.00000
12 -14.6976 2.00000
13 -13.8925 2.00000
14 -13.0007 2.00000
15 -12.7797 2.00000
16 -12.5014 2.00000
17 -12.1935 2.00000
18 -12.0556 2.00000
19 -11.9361 2.00000
20 -11.8976 2.00000
21 -11.7476 2.00000
22 -10.9396 2.00000
23 -10.6872 2.00000
24 -10.5751 2.00000
25 -10.5572 2.00000
26 -10.5042 2.00000
27 -10.4800 2.00000
28 -10.3883 2.00000
29 -10.0606 2.00000
30 -9.9213 2.00000
31 -9.7837 2.00000
32 -9.7137 2.00000
33 -9.5011 2.00000
34 -9.4749 2.00000
35 -9.0876 2.00000
36 -9.0004 2.00000
37 -8.6803 2.00000
38 -6.6296 1.99843
39 -5.7244 -0.00000
40 -2.3288 -0.00000
41 -0.6521 0.00000
42 0.8245 0.00000
43 0.9492 0.00000
44 1.3630 0.00000
45 1.4842 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.5042 2.00000
2 -30.6359 2.00000
3 -30.2736 2.00000
4 -30.2528 2.00000
5 -29.6678 2.00000
6 -29.5909 2.00000
7 -29.5532 2.00000
8 -29.5322 2.00000
9 -27.4138 2.00000
10 -20.6645 2.00000
11 -15.0859 2.00000
12 -14.6982 2.00000
13 -13.8933 2.00000
14 -13.0015 2.00000
15 -12.7809 2.00000
16 -12.5022 2.00000
17 -12.1945 2.00000
18 -12.0564 2.00000
19 -11.9372 2.00000
20 -11.8984 2.00000
21 -11.7488 2.00000
22 -10.9410 2.00000
23 -10.6886 2.00000
24 -10.5765 2.00000
25 -10.5586 2.00000
26 -10.5054 2.00000
27 -10.4816 2.00000
28 -10.3895 2.00000
29 -10.0622 2.00000
30 -9.9225 2.00000
31 -9.7850 2.00000
32 -9.7154 2.00000
33 -9.5025 2.00000
34 -9.4763 2.00000
35 -9.0898 2.00000
36 -9.0027 2.00000
37 -8.6822 2.00000
38 -6.6308 2.00112
39 -5.7289 -0.00000
40 -2.3370 -0.00000
41 -0.5944 0.00000
42 0.7243 0.00000
43 0.9052 0.00000
44 1.2944 0.00000
45 1.5093 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.5041 2.00000
2 -30.6360 2.00000
3 -30.2734 2.00000
4 -30.2525 2.00000
5 -29.6678 2.00000
6 -29.5909 2.00000
7 -29.5536 2.00000
8 -29.5324 2.00000
9 -27.4140 2.00000
10 -20.6645 2.00000
11 -15.0861 2.00000
12 -14.6987 2.00000
13 -13.8928 2.00000
14 -13.0011 2.00000
15 -12.7808 2.00000
16 -12.5022 2.00000
17 -12.1949 2.00000
18 -12.0543 2.00000
19 -11.9375 2.00000
20 -11.9009 2.00000
21 -11.7487 2.00000
22 -10.9411 2.00000
23 -10.6849 2.00000
24 -10.5755 2.00000
25 -10.5551 2.00000
26 -10.5059 2.00000
27 -10.4872 2.00000
28 -10.3902 2.00000
29 -10.0631 2.00000
30 -9.9232 2.00000
31 -9.7846 2.00000
32 -9.7156 2.00000
33 -9.5021 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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--------------------------------------------------------------------------------------------------------
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
19.838 27.687 0.005 0.000 -0.000 0.009 0.000 -0.000
27.687 38.645 0.007 0.000 -0.000 0.013 0.001 -0.000
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total augmentation occupancy for first ion, spin component: 1
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0.180 -0.122 -0.196 -0.000 -2.132 0.088 0.000 0.763
------------------------ 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 942.13877 2105.13401 -1246.59483 -354.10354 98.22302 -352.00672
Hartree 2648.95610 3963.51138 805.73199 -277.46670 107.22935 -321.66837
E(xc) -407.46662 -408.31362 -408.25270 -0.05452 -0.05163 -0.12154
Local -4641.05265 -7192.43489 -657.01551 621.57777 -218.73656 688.56445
n-local -302.10056 -307.47973 -309.74072 -1.25296 -2.08785 3.03556
augment 145.05236 156.43326 150.61685 1.94006 2.61671 -4.15881
Kinetic 1585.04613 1650.62255 1633.95017 8.37374 13.10129 -13.99838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3478401 -12.4484079 -11.2261210 -0.9861471 0.2943181 -0.3538141
in kB -14.9768975 -19.9445569 -17.9862366 -1.5799825 0.4715499 -0.5668729
external PRESSURE = -17.6358970 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
-----------------------------------------------------------------------------------------------
0.297E+02 -.550E+02 -.151E+02 -.298E+02 0.537E+02 0.150E+02 0.170E+00 0.126E+01 0.112E+00 0.701E-04 -.799E-04 -.277E-04
0.413E+02 0.216E+02 -.183E+02 -.437E+02 -.205E+02 0.197E+02 0.214E+01 -.121E+01 -.119E+01 0.442E-05 0.592E-04 -.113E-03
0.636E+02 -.107E+02 -.560E+02 -.757E+02 0.845E+01 0.637E+02 0.120E+02 0.221E+01 -.772E+01 -.202E-03 0.115E-03 0.733E-04
0.172E+02 -.237E+03 0.340E+03 -.118E+02 0.261E+03 -.383E+03 -.542E+01 -.242E+02 0.431E+02 0.185E-04 -.166E-04 0.321E-03
-.161E+03 -.233E+03 -.303E+03 0.188E+03 0.259E+03 0.337E+03 -.266E+02 -.252E+02 -.338E+02 -.695E-05 -.221E-03 -.331E-03
0.381E+03 -.125E+03 -.112E+03 -.430E+03 0.123E+03 0.125E+03 0.485E+02 0.195E+01 -.132E+02 0.280E-03 -.390E-03 -.200E-03
0.371E+03 0.590E+02 -.213E+03 -.413E+03 -.496E+02 0.236E+03 0.423E+02 -.943E+01 -.231E+02 -.118E-03 0.293E-03 -.329E-04
-.630E+02 0.275E+03 -.323E+03 0.864E+02 -.309E+03 0.350E+03 -.234E+02 0.338E+02 -.273E+02 -.837E-04 0.212E-03 -.183E-03
-.415E+03 -.155E+03 0.998E+02 0.457E+03 0.161E+03 -.113E+03 -.417E+02 -.602E+01 0.132E+02 0.102E-02 0.215E-03 -.160E-03
0.226E+03 0.195E+03 0.344E+03 -.238E+03 -.217E+03 -.386E+03 0.119E+02 0.219E+02 0.419E+02 -.128E-03 0.137E-03 -.128E-03
-.610E+02 0.647E+02 0.400E+03 0.389E+02 -.556E+02 -.426E+03 0.224E+02 -.944E+01 0.262E+02 -.294E-03 0.307E-03 -.415E-03
-.446E+03 0.204E+03 -.138E+03 0.472E+03 -.215E+03 0.161E+03 -.265E+02 0.114E+02 -.235E+02 0.317E-03 0.307E-03 0.172E-03
-----------------------------------------------------------------------------------------------
-.158E+02 0.292E+01 0.513E+01 -.114E-12 -.114E-12 0.000E+00 0.158E+02 -.292E+01 -.514E+01 0.878E-03 0.938E-03 -.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02729 7.45327 5.43108 -0.012314 -0.005399 0.038027
2.96034 4.22229 5.35263 -0.228358 -0.135096 0.252842
3.61423 5.83244 5.29608 -0.046630 -0.047823 -0.017018
3.19207 8.22430 4.05493 -0.055791 -0.018067 -0.000266
3.86829 8.25423 6.51103 -0.078775 -0.022165 0.017020
1.50050 7.39285 5.84311 -0.012487 0.072279 0.009885
1.59047 4.54792 6.09533 -0.050635 -0.051525 -0.049531
3.74200 3.14310 6.22951 -0.081149 0.416449 -0.147271
4.96822 6.07871 4.85210 0.080958 -0.147527 0.033052
2.58965 3.52258 3.96626 0.026273 0.257819 0.116917
5.08680 3.74016 3.96788 0.271468 -0.340555 -0.161939
6.10417 3.31566 4.87275 0.187440 0.021610 -0.091718
-----------------------------------------------------------------------------------
total drift: 0.001994 0.000389 -0.013492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4424499189 eV
energy without entropy= -59.4540487604 energy(sigma->0) = -59.44631620
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.625 0.955 0.510 2.089
2 0.620 0.935 0.490 2.045
3 0.979 2.088 0.020 3.086
4 1.475 3.749 0.006 5.230
5 1.475 3.749 0.006 5.230
6 1.475 3.749 0.006 5.230
7 1.475 3.749 0.006 5.230
8 1.475 3.745 0.006 5.227
9 1.492 3.642 0.010 5.144
10 1.476 3.745 0.006 5.226
11 1.510 3.545 0.011 5.065
12 1.512 3.531 0.010 5.053
--------------------------------------------------
tot 15.59 37.18 1.09 53.86
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 172.486
User time (sec): 171.695
System time (sec): 0.792
Elapsed time (sec): 172.589
Maximum memory used (kb): 907632.
Average memory used (kb): N/A
Minor page faults: 159573
Major page faults: 0
Voluntary context switches: 2484